------- LaTiO3.scf0 -------- --------- :ITE014: 14. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.25578E+00 :EFG001: EFG = -0.92322 *10**21 V / m**2 V20 TOT/SRF= 0.14481 0.00217 V22 TOT/SRF= 0.23886 -0.00025 V22M TOT/SRF= 0.70668 0.00005 V21 TOT/SRF= -0.21015 0.00096 V21M TOT/SRF= 0.24244 0.00142 0.15526 0.70668 -0.21015 -0.92322 0.00000 0.00000 0.70668 -0.32247 0.24244 0.00000 0.66437 0.00000 -0.21015 0.24244 0.16721 0.00000 0.00000 0.25885 MAIN DIRECTIONS OF THE EFG -0.7258 1.0000 -0.1119 1.0000 0.6956 0.2810 -0.3622 -0.0835 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 125.8 :ETA001: ASYMM. ETA = 0.43924 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25811E+00 :EFG002: EFG = -9.84296 *10**21 V / m**2 V20 TOT/SRF= 1.22888 0.00212 V22 TOT/SRF= -2.72879 -0.00832 V22M TOT/SRF= -8.71630 -0.02522 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.43828 -8.71630 0.00000 -9.84296 0.00000 0.00000 -8.71630 2.01930 0.00000 0.00000 8.42397 0.00000 0.00000 0.00000 1.41899 0.00000 0.00000 1.41899 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7348 0.0000 0.7348 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 36.3 :ETA002: ASYMM. ETA = 0.71167 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71027E+00 :EFG003: EFG = 0.97955 *10**21 V / m**2 V20 TOT/SRF= -0.40202 0.60190 V22 TOT/SRF= -0.70452 0.08977 V22M TOT/SRF= 0.24965 0.06369 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47242 0.24965 0.00000 -0.51535 0.00000 0.00000 0.24965 0.93663 0.00000 0.00000 0.97955 0.00000 0.00000 0.00000 -0.46421 0.00000 0.00000 -0.46421 MAIN DIRECTIONS OF THE EFG 1.0000 0.1719 0.0000 -0.1719 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 9.8 :ETA003: ASYMM. ETA = 0.05221 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71473E+00 :EFG004: EFG = 1.29834 *10**21 V / m**2 V20 TOT/SRF= 0.07885 0.15454 V22 TOT/SRF= -0.23913 0.26491 V22M TOT/SRF= -0.46356 0.05885 V21 TOT/SRF= -0.39302 0.51204 V21M TOT/SRF= 0.92188 -0.02245 -0.28465 -0.46356 -0.39302 -0.51374 0.00000 0.00000 -0.46356 0.19360 0.92188 0.00000 1.29834 0.00000 -0.39302 0.92188 0.09105 0.00000 0.00000 -0.78460 MAIN DIRECTIONS OF THE EFG 1.0000 -0.5248 0.1539 0.1942 1.0000 1.0000 0.3539 0.9344 -0.9837 :ANG004: ANGLE WITH OLD X-AXIS = 28.7 :ETA004: ASYMM. ETA = 0.20862 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 91.324109963 12.591786650 90.451865484 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 37.928749421 7.072675970 -37.263484636 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 15.947426316 3.077079400 5.357438003 14.702035455 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1602404E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1602404E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4955872E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4955872E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1043890E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1043890E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.9804599E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.9804599E-03 :DEN : DENSITY INTEGRAL = -29863.71132748 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92485 -0.92485 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31119 -0.31119 :VZERO:v0,v0c,v0x -1.82104 -0.92485 -0.89620 v5,v5c,v5x -1.82104 -0.92485 -0.89620 :VZERY:v0,v0c,v0x -1.23843 -0.31119 -0.92724 v5,v5c,v5x -1.23843 -0.31119 -0.92724 :VZERX:v0,v0c,v0x -1.85196 -0.94698 -0.90498 v5,v5c,v5x -1.85196 -0.94698 -0.90498 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5168 E(BOTTOM)= -3.811 E(TOP)= -3.223 2 3 184 LOCAL ORBITAL :E1_0001: E( 1)= -1.7785 E(BOTTOM)= -2.220 E(TOP)= -1.337 1 2 173 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.207 E(TOP)= -200.000 0 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6781 E(BOTTOM)= -2.231 E(TOP)= -1.125 4 5 181 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3622 E(BOTTOM)= -1.201 E(TOP)= 0.477 3 4 193 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.368 E(TOP)= -200.000 2 -1 98 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6205 E(BOTTOM)= -1.547 E(TOP)= 0.306 1 2 189 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6178 E(BOTTOM)= -1.544 E(TOP)= 0.308 1 2 196 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4613320 -3.4610034 -3.4607071 -3.4603950 -1.7272632 :EIG00006: -1.7271211 -1.7267706 -1.7266943 -1.7246301 -1.7222762 :EIG00011: -1.7217283 -1.7215886 -1.7213884 -1.7182618 -1.7179469 :EIG00016: -1.7163912 -1.6466993 -1.6405175 -1.6388361 -1.6357523 :EIG00021: -0.7313209 -0.6901788 -0.6846032 -0.6705210 -0.6689471 :EIG00026: -0.6633744 -0.6480358 -0.6463390 -0.6337976 -0.6307138 :EIG00031: -0.6179118 -0.6168503 -0.4562014 -0.4550538 -0.4508219 :EIG00036: -0.4474063 -0.4347757 -0.4293919 -0.4270646 -0.4252141 :EIG00041: -0.4237885 -0.3985532 -0.3787790 -0.3757613 0.2568702 :EIG00046: 0.2576252 0.2709985 0.2810550 0.3192366 0.3203005 :EIG00051: 0.3241966 0.3426636 0.3455668 0.3500110 0.3523830 :EIG00056: 0.3558268 0.3651178 0.3708949 0.3765118 0.3806741 :EIG00061: 0.3848929 0.3882299 0.3973741 0.4136673 0.4335215 :EIG00066: 0.4395574 0.4413192 0.4531028 0.4584589 0.4612143 :EIG00071: 0.4772960 0.4895629 0.4934555 0.4989929 0.5056329 :EIG00076: 0.5089527 0.5187183 0.5295584 0.5335466 0.5384125 :EIG00081: 0.7749256 0.7834916 0.7891214 0.8053799 0.8630698 :EIG00086: 0.8681446 0.8805875 0.8917685 0.8953635 0.9009831 :EIG00091: 0.9029698 0.9052740 0.9075663 0.9099171 0.9145831 :EIG00096: 0.9194219 0.9219877 0.9249448 0.9285095 0.9299023 :EIG00101: 0.9316618 0.9331587 0.9338864 0.9346469 0.9372104 :EIG00106: 0.9396426 0.9413635 0.9421666 0.9442245 0.9455191 :EIG00111: 0.9462257 0.9470976 0.9482913 0.9500881 0.9507998 :EIG00116: 0.9531064 0.9543118 0.9550226 0.9565248 0.9614550 :EIG00121: 0.9631974 0.9737799 0.9820199 0.9878490 0.9929532 :EIG00126: 1.0001685 1.0006691 1.0059065 1.0185577 1.0244706 :EIG00131: 1.0595095 1.0680046 1.0831517 1.0858809 1.0920397 :EIG00136: 1.0951196 1.1105845 1.1211782 1.1416198 1.1688969 :EIG00141: 1.1746607 1.1852084 1.1893110 1.1945948 1.1975549 :EIG00146: 1.2007298 1.2122607 1.2164915 1.2194430 1.3573063 :EIG00151: 1.4306693 1.4318313 1.4899694 1.5217067 1.5614692 :EIG00156: 1.6539451 1.6604624 1.6910573 1.6944839 1.6972918 :EIG00161: 1.7046414 1.7118630 1.7279856 1.7526116 1.7724140 :EIG00166: 1.7813699 1.7851813 1.7866805 1.8004309 1.8280698 :EIG00171: 1.8395461 1.8596222 1.8705686 1.8849334 1.9142717 :EIG00176: 1.9323279 1.9479105 1.9552606 1.9664494 1.9912327 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.391002 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0695 5.9428 1.3340 0.0367 1.9800 1.9813 1.9815 0.2454 0.2717 0.3232 0.2800 0.2137 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9855 -3.4307 5.7777 -1.7061 0.0485 -0.6075 0.0055 -0.5986 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: 0.0839 0.3511 0.1651 0.3608 1.2855 0.5945 0.0312 0.3901 QXX QXY QYY QZZ UP TO R :VZZ001: -0.45206 0.82568 -0.63346 1.08552 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.660457 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9253 5.2130 0.3534 0.1610 1.7402 1.7362 1.7366 0.0597 0.0778 0.0631 0.0736 0.0792 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8805 -1.6328 4.9314 -0.4460 0.0139 -0.6191 0.0047 -0.6142 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: 0.0448 0.4376 0.2817 0.4440 0.3395 0.4261 0.1563 0.4737 QXX QXY QYY QZZ UP TO R :VZZ002: -3.70727 -9.28448 2.16884 1.53843 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.758839 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7089 4.0282 0.0167 0.0038 1.3481 1.3313 1.3488 0.0050 0.0024 0.0014 0.0036 0.0043 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: 1.6955 -0.6392 0.0443 -0.7983 0.0065 -1.2667 0.0018 -1.5207 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: 0.0134 0.3870 3.9839 0.3974 0.0102 0.5938 0.0020 0.5376 QXX QXY QYY QZZ UP TO R :VZZ003: -0.69942 0.16110 0.52081 0.17860 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.754202 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7081 4.0255 0.0158 0.0036 1.3458 1.3394 1.3404 0.0032 0.0025 0.0030 0.0039 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6947 -0.6371 0.0410 -0.8106 0.0061 -1.2892 0.0017 -1.5442 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: 0.0134 0.3835 3.9846 0.4000 0.0097 0.5873 0.0019 0.5333 QXX QXY QYY QZZ UP TO R :VZZ004: -0.15975 -0.49983 -0.13548 0.29523 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 163.323564 :SUM : SUM OF EIGENVALUES = -76.353805583 :XSUM : SUM OF EIGENVALUES = -107.995449886 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.34019081936 Phidc= 5.18503830178 Eimp-TrlogGimp= 1.01513987743 Tr(Sigma*G)/2-Phidc= -3.84484748242 = 8.38301424612 sum_i Sigma_oo(i)*n(i)/2= 4.30379695862 *n/2= 4.34662499505 :EORB -1.1303644099 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.639917152 Ry :2S 001: 2S -38.328937905 Ry :2PP001: 2P* -31.797451817 Ry :2P 001: 2P -31.373365933 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 90.320993205 -14.259931999 -89.188206355 0.000000000 :1S 002: 1S -2844.594960267 Ry :2S 002: 2S -451.577917438 Ry :2PP002: 2P* -425.792567170 Ry :2P 002: 2P -395.427097578 Ry :3S 002: 3S -95.579431376 Ry :3PP002: 3P* -84.713617651 Ry :3P 002: 3P -78.795016648 Ry :3DD002: 3D* -59.773610934 Ry :3D 002: 3D -58.507401977 Ry :4S 002: 4S -18.286187758 Ry :4PP002: 4P* -14.289647518 Ry :4P 002: 4P -13.032174166 Ry :4DD002: 4D* -6.484505497 Ry :4D 002: 4D -6.266491674 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 25.739336294 -1.323709940 25.705276207 0.000000000 :1S 003: 1S -36.484582085 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 9.444587436 1.433401622 -0.879502453 -9.293657357 :1S 004: 1S -36.483747240 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99836701 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.638017 0.000000 8473.937426 8571.575444 :RTO002: 2 489.666370 0.000000 537553.399816 538043.066186 :RTO003: 3 15.062343 0.000000 304.063665 319.126009 :RTO004: 4 15.055538 0.000000 304.065214 319.120752 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.0486798 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.3910018 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6588242 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7588386 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7542017 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 411.31695 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.5467596 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5517296 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7050738 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7051764 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7006652 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1157736 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0372291 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0649397 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0647081 :DIS : CHARGE DISTANCE ( 0.1157736 for atom 1 spin 1) 0.0694717 :BIG check (qbig,qrms,qtot) 0.386D-01 0.523D-01 0.695D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.348285809208440E-005 20 :PLANE: INTERSTITIAL TOTAL 55.53251 DISTAN 0.208D+00 % :CHARG: CLM CHARGE TOTAL 1.27457 DISTAN 0.123D+01 % :REDuction and DMIX in Broyd: 0.9703 0.1941 :MIX : PRATT REGULARIZATION: 5.00E-04 GREED: 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.5513838 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5477114 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7039175 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7065179 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7020036 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76622.36297813 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 2.093 -1.668 1.264 0.000 partial forces :FOR003: 3.ATOM 12.909 5.749 -11.558 0.000 partial forces :FOR004: 4.ATOM 8.345 4.510 4.478 5.408 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 1.264 0.000 -1.668 partial forces :FCA003: 3.ATOM -11.558 0.000 5.749 partial forces :FCA004: 4.ATOM 4.510 4.478 5.408 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 1.263659129 0.000000000 -1.668145349 partial forces :FGL003: 3.ATOM -11.558208429 0.000000000 5.748966030 partial forces :FGL004: 4.ATOM 4.510481022 4.477935550 5.408378098 partial forces ------- LaTiO3.scf0 -------- --------- :ITE015: 15. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.25459E+00 :EFG001: EFG = -0.92914 *10**21 V / m**2 V20 TOT/SRF= 0.16464 0.00258 V22 TOT/SRF= 0.23513 -0.00031 V22M TOT/SRF= 0.70898 -0.00008 V21 TOT/SRF= -0.20735 0.00100 V21M TOT/SRF= 0.23537 0.00126 0.14007 0.70898 -0.20735 -0.92914 0.00000 0.00000 0.70898 -0.33018 0.23537 0.00000 0.65420 0.00000 -0.20735 0.23537 0.19011 0.00000 0.00000 0.27494 MAIN DIRECTIONS OF THE EFG -0.7301 1.0000 -0.0983 1.0000 0.6980 0.2738 -0.3456 -0.0928 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 126.0 :ETA001: ASYMM. ETA = 0.40819 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25861E+00 :EFG002: EFG = -9.86008 *10**21 V / m**2 V20 TOT/SRF= 1.23150 0.00219 V22 TOT/SRF= -2.73414 -0.00837 V22M TOT/SRF= -8.73098 -0.02539 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.44514 -8.73098 0.00000 -9.86008 0.00000 0.00000 -8.73098 2.02314 0.00000 0.00000 8.43807 0.00000 0.00000 0.00000 1.42201 0.00000 0.00000 1.42201 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7347 0.0000 0.7347 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 36.3 :ETA002: ASYMM. ETA = 0.71156 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71080E+00 :EFG003: EFG = 0.95488 *10**21 V / m**2 V20 TOT/SRF= -0.36812 0.60483 V22 TOT/SRF= -0.69924 0.09002 V22M TOT/SRF= 0.24928 0.06373 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48671 0.24928 0.00000 -0.52982 0.00000 0.00000 0.24928 0.91177 0.00000 0.00000 0.95488 0.00000 0.00000 0.00000 -0.42506 0.00000 0.00000 -0.42506 MAIN DIRECTIONS OF THE EFG 1.0000 0.1729 0.0000 -0.1729 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 9.8 :ETA003: ASYMM. ETA = 0.10970 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71523E+00 :EFG004: EFG = 1.28034 *10**21 V / m**2 V20 TOT/SRF= 0.08832 0.15524 V22 TOT/SRF= -0.22455 0.26631 V22M TOT/SRF= -0.46262 0.05893 V21 TOT/SRF= -0.36473 0.51463 V21M TOT/SRF= 0.92074 -0.02247 -0.27554 -0.46262 -0.36473 -0.48662 0.00000 0.00000 -0.46262 0.17356 0.92074 0.00000 1.28034 0.00000 -0.36473 0.92074 0.10198 0.00000 0.00000 -0.79372 MAIN DIRECTIONS OF THE EFG 1.0000 -0.5181 0.2372 0.1383 1.0000 1.0000 0.4033 0.9417 -0.9314 :ANG004: ANGLE WITH OLD X-AXIS = 29.7 :ETA004: ASYMM. ETA = 0.23986 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 93.710459927 12.689270881 92.847362398 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 37.442543736 4.661551737 -37.151231700 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 16.504756568 2.015419716 3.553142511 15.991255455 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1605985E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1605985E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4959521E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4959521E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1039465E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1039465E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.9759007E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.9759007E-03 :DEN : DENSITY INTEGRAL = -29863.42813640 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92558 -0.92558 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31179 -0.31179 :VZERO:v0,v0c,v0x -1.82183 -0.92558 -0.89625 v5,v5c,v5x -1.82183 -0.92558 -0.89625 :VZERY:v0,v0c,v0x -1.23915 -0.31179 -0.92736 v5,v5c,v5x -1.23915 -0.31179 -0.92736 :VZERX:v0,v0c,v0x -1.85276 -0.94777 -0.90499 v5,v5c,v5x -1.85276 -0.94777 -0.90499 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5200 E(BOTTOM)= -3.814 E(TOP)= -3.226 2 3 182 LOCAL ORBITAL :E1_0001: E( 1)= -1.7816 E(BOTTOM)= -2.222 E(TOP)= -1.341 1 2 178 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.205 E(TOP)= -200.000 0 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6780 E(BOTTOM)= -2.231 E(TOP)= -1.125 4 5 188 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3621 E(BOTTOM)= -1.201 E(TOP)= 0.477 3 4 192 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.368 E(TOP)= -200.000 2 -1 101 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6191 E(BOTTOM)= -1.546 E(TOP)= 0.307 1 2 193 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6165 E(BOTTOM)= -1.543 E(TOP)= 0.310 1 2 191 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4645771 -3.4642494 -3.4639539 -3.4636428 -1.7302428 :EIG00006: -1.7301073 -1.7298575 -1.7296481 -1.7275825 -1.7252960 :EIG00011: -1.7248084 -1.7246157 -1.7244270 -1.7212153 -1.7209373 :EIG00016: -1.7193710 -1.6466514 -1.6405554 -1.6387958 -1.6357161 :EIG00021: -0.7304324 -0.6891809 -0.6836704 -0.6695934 -0.6679468 :EIG00026: -0.6624521 -0.6470040 -0.6452737 -0.6327756 -0.6296904 :EIG00031: -0.6168534 -0.6157840 -0.4559405 -0.4547954 -0.4506184 :EIG00036: -0.4472217 -0.4346180 -0.4291607 -0.4268473 -0.4249605 :EIG00041: -0.4235297 -0.3981545 -0.3783824 -0.3754135 0.2574845 :EIG00046: 0.2581693 0.2713836 0.2814378 0.3193726 0.3204209 :EIG00051: 0.3243116 0.3434736 0.3462873 0.3507267 0.3531540 :EIG00056: 0.3565048 0.3657818 0.3715486 0.3772182 0.3815077 :EIG00061: 0.3856542 0.3889954 0.3982429 0.4144590 0.4344612 :EIG00066: 0.4404222 0.4422508 0.4542163 0.4595438 0.4623313 :EIG00071: 0.4784284 0.4907153 0.4946126 0.5000586 0.5066267 :EIG00076: 0.5100070 0.5198948 0.5306835 0.5346614 0.5395145 :EIG00081: 0.7733247 0.7817754 0.7873574 0.8034649 0.8615438 :EIG00086: 0.8666735 0.8796038 0.8902444 0.8952233 0.8998058 :EIG00091: 0.9020810 0.9042709 0.9070182 0.9088894 0.9143177 :EIG00096: 0.9191484 0.9215478 0.9247140 0.9282716 0.9296816 :EIG00101: 0.9314057 0.9328117 0.9332973 0.9341992 0.9368670 :EIG00106: 0.9393426 0.9410849 0.9418192 0.9435134 0.9452151 :EIG00111: 0.9457982 0.9465130 0.9479954 0.9496910 0.9505054 :EIG00116: 0.9527292 0.9539321 0.9542560 0.9561620 0.9603369 :EIG00121: 0.9630447 0.9731981 0.9816587 0.9863887 0.9911692 :EIG00126: 0.9989671 1.0003382 1.0052209 1.0174660 1.0245958 :EIG00131: 1.0598906 1.0685368 1.0834078 1.0842883 1.0916448 :EIG00136: 1.0952597 1.1104893 1.1207348 1.1413011 1.1691587 :EIG00141: 1.1749802 1.1854763 1.1882780 1.1930554 1.1968247 :EIG00146: 1.1999373 1.2124632 1.2167607 1.2197510 1.3577459 :EIG00151: 1.4311229 1.4322789 1.4904397 1.5221638 1.5618606 :EIG00156: 1.6544751 1.6610014 1.6912763 1.6948497 1.6973898 :EIG00161: 1.7048520 1.7119896 1.7282926 1.7529264 1.7727818 :EIG00166: 1.7816163 1.7854376 1.7868550 1.8003929 1.8280492 :EIG00171: 1.8394196 1.8598180 1.8708182 1.8851389 1.9143137 :EIG00176: 1.9324189 1.9481286 1.9553572 1.9667045 1.9912156 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.410496 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0697 5.9434 1.3525 0.0368 1.9802 1.9815 1.9817 0.2493 0.2747 0.3286 0.2827 0.2172 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9856 -3.4338 5.7783 -1.7091 0.0487 -0.6065 0.0055 -0.5975 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: 0.0841 0.3517 0.1651 0.3612 1.3038 0.5958 0.0313 0.3909 QXX QXY QYY QZZ UP TO R :VZZ001: -0.46986 0.84069 -0.63253 1.10239 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.663775 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9253 5.2134 0.3546 0.1627 1.7403 1.7364 1.7367 0.0599 0.0781 0.0633 0.0738 0.0795 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8805 -1.6327 4.9320 -0.4458 0.0140 -0.6180 0.0047 -0.6131 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: 0.0448 0.4387 0.2814 0.4450 0.3406 0.4272 0.1580 0.4766 QXX QXY QYY QZZ UP TO R :VZZ002: -3.70079 -9.28524 2.16045 1.54035 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.754943 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7086 4.0245 0.0168 0.0038 1.3471 1.3303 1.3471 0.0050 0.0024 0.0014 0.0037 0.0043 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: 1.6951 -0.6381 0.0442 -0.7984 0.0065 -1.2675 0.0018 -1.5225 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: 0.0134 0.3877 3.9803 0.3982 0.0103 0.5952 0.0020 0.5384 QXX QXY QYY QZZ UP TO R :VZZ003: -0.71639 0.15989 0.49922 0.21717 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.750315 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7078 4.0218 0.0159 0.0036 1.3444 1.3384 1.3390 0.0032 0.0025 0.0030 0.0039 0.0032 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6943 -0.6360 0.0409 -0.8107 0.0061 -1.2900 0.0017 -1.5461 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: 0.0135 0.3843 3.9809 0.4008 0.0098 0.5890 0.0019 0.5341 QXX QXY QYY QZZ UP TO R :VZZ004: -0.14939 -0.49878 -0.15621 0.30560 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 163.400107 :SUM : SUM OF EIGENVALUES = -76.306300521 :XSUM : SUM OF EIGENVALUES = -107.960762888 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.34019081936 Phidc= 5.18503830178 Eimp-TrlogGimp= 1.01513987743 Tr(Sigma*G)/2-Phidc= -3.84484748242 = 8.38301424612 sum_i Sigma_oo(i)*n(i)/2= 4.30379695862 *n/2= 4.34662499505 :EORB -1.1303644099 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.644614746 Ry :2S 001: 2S -38.333516837 Ry :2PP001: 2P* -31.802058201 Ry :2P 001: 2P -31.377969910 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 92.096705609 -14.317329674 -90.977014982 0.000000000 :1S 002: 1S -2844.595891018 Ry :2S 002: 2S -451.578846317 Ry :2PP002: 2P* -425.793496891 Ry :2P 002: 2P -395.428027000 Ry :3S 002: 3S -95.580320706 Ry :3PP002: 3P* -84.714509800 Ry :3P 002: 3P -78.795903905 Ry :3DD002: 3D* -59.774507907 Ry :3D 002: 3D -58.508297647 Ry :4S 002: 4S -18.286819963 Ry :4PP002: 4P* -14.290261274 Ry :4P 002: 4P -13.032764824 Ry :4DD002: 4D* -6.485043893 Ry :4D 002: 4D -6.267021914 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 25.689673320 -0.656276915 25.681289218 0.000000000 :1S 003: 1S -36.482038032 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 9.802111302 1.717667711 -0.404311920 -9.641967407 :1S 004: 1S -36.481234468 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99836790 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.664779 0.000000 8473.941212 8571.605990 :RTO002: 2 489.737942 0.000000 537553.447001 538043.184943 :RTO003: 3 15.055832 0.000000 304.062532 319.118364 :RTO004: 4 15.048935 0.000000 304.064085 319.113020 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.0807612 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.4104955 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6621424 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7549428 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7503154 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 411.39361 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.5513838 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5477114 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7039175 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7065179 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7020036 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0962456 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0337684 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0577930 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0575817 :DIS : CHARGE DISTANCE ( 0.0962456 for atom 1 spin 1) 0.0605941 :BIG check (qbig,qrms,qtot) 0.321D-01 0.451D-01 0.606D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.568867128282121E-005 20 :PLANE: INTERSTITIAL TOTAL 55.57533 DISTAN 0.182D+00 % :CHARG: CLM CHARGE TOTAL 1.27456 DISTAN 0.106D+01 % :REDuction and DMIX in Broyd: 0.9859 0.1972 :INFO : Dynamic rescale 0.230D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Bounds 0.288D-01 0.200D+00 0.277D+00 0.288D-01 :DIRM : MEMORY 1/8 RESCALE 2.301 RED 0.869 PRED 1.000 NEXT 0.362 :INFO : DMIXM and Projections 0.288D-01 0.362D+00 :DIRP : |BROYD|= 0.814D-01 |PRATT|= 0.137D-01 ANGLE= 0.3 DEGREES :DIRB : |BROYD|= 0.203D+00 |PRATT|= 0.343D-01 ANGLE= 0.4 DEGREES :MIX : MSEC1 REGULARIZATION: 1.00E-12 GREED: 0.029 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.5739211 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5243589 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6967490 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7148264 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7102927 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76622.29869159 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 2.480 -1.628 1.870 0.000 partial forces :FOR003: 3.ATOM 12.149 4.005 -11.470 0.000 partial forces :FOR004: 4.ATOM 8.010 3.733 3.149 6.349 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 1.870 0.000 -1.628 partial forces :FCA003: 3.ATOM -11.470 0.000 4.005 partial forces :FCA004: 4.ATOM 3.733 3.149 6.349 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 1.870347416 0.000000000 -1.628058793 partial forces :FGL003: 3.ATOM -11.469942482 0.000000000 4.005274822 partial forces :FGL004: 4.ATOM 3.733087427 3.148830591 6.349288048 partial forces ------- LaTiO3.scf0 -------- --------- :ITE016: 16. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.24740E+00 :EFG001: EFG = -0.98309 *10**21 V / m**2 V20 TOT/SRF= 0.30164 0.00539 V22 TOT/SRF= 0.20801 -0.00074 V22M TOT/SRF= 0.72750 -0.00083 V21 TOT/SRF= -0.18829 0.00126 V21M TOT/SRF= 0.18832 0.00014 0.03386 0.72750 -0.18829 -0.98309 0.00000 0.00000 0.72750 -0.38217 0.18832 0.00000 0.58949 0.00000 -0.18829 0.18832 0.34831 0.00000 0.00000 0.39360 MAIN DIRECTIONS OF THE EFG -0.7615 1.0000 0.0362 1.0000 0.7040 0.2767 -0.2491 -0.2310 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 127.3 :ETA001: ASYMM. ETA = 0.19925 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26148E+00 :EFG002: EFG = -9.97567 *10**21 V / m**2 V20 TOT/SRF= 1.24951 0.00263 V22 TOT/SRF= -2.76882 -0.00873 V22M TOT/SRF= -8.83035 -0.02652 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49022 -8.83035 0.00000 -9.97567 0.00000 0.00000 -8.83035 2.04742 0.00000 0.00000 8.53286 0.00000 0.00000 0.00000 1.44281 0.00000 0.00000 1.44281 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7344 0.0000 0.7344 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 36.3 :ETA002: ASYMM. ETA = 0.71073 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71397E+00 :EFG003: EFG = 0.78507 *10**21 V / m**2 V20 TOT/SRF= -0.13440 0.62261 V22 TOT/SRF= -0.66313 0.09167 V22M TOT/SRF= 0.24652 0.06401 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.58553 0.24652 0.00000 -0.62987 0.00000 0.00000 0.24652 0.74073 0.00000 0.00000 0.78507 0.00000 0.00000 0.00000 -0.15519 0.00000 0.00000 -0.15519 MAIN DIRECTIONS OF THE EFG 1.0000 0.1799 0.0000 -0.1799 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 10.2 :ETA003: ASYMM. ETA = 0.60463 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71823E+00 :EFG004: EFG = 1.16145 *10**21 V / m**2 V20 TOT/SRF= 0.15355 0.15945 V22 TOT/SRF= -0.12379 0.27486 V22M TOT/SRF= -0.45612 0.05940 V21 TOT/SRF= -0.16954 0.53028 V21M TOT/SRF= 0.91276 -0.02253 -0.21244 -0.45612 -0.16954 -0.26915 0.00000 0.00000 -0.45612 0.03514 0.91276 0.00000 -0.89230 0.00000 -0.16954 0.91276 0.17730 0.00000 0.00000 1.16145 MAIN DIRECTIONS OF THE EFG 1.0000 0.4769 -0.4534 -0.0701 1.0000 0.9940 0.5231 -0.7778 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 33.3 :ETA004: ASYMM. ETA = 0.53653 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 107.069018201 13.166295992 106.256403611 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 37.861375644 -10.362693548 -36.415633292 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 25.581814755 -4.552971299 -7.643002721 23.985083029 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1628652E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1628652E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4983344E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4983344E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1011123E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1011123E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.9466893E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.9466893E-03 :DEN : DENSITY INTEGRAL = -29861.77526174 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92988 -0.92988 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31525 -0.31525 :VZERO:v0,v0c,v0x -1.82638 -0.92988 -0.89650 v5,v5c,v5x -1.82638 -0.92988 -0.89650 :VZERY:v0,v0c,v0x -1.24325 -0.31525 -0.92800 v5,v5c,v5x -1.24325 -0.31525 -0.92800 :VZERX:v0,v0c,v0x -1.85741 -0.95245 -0.90497 v5,v5c,v5x -1.85741 -0.95245 -0.90497 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5385 E(BOTTOM)= -3.831 E(TOP)= -3.246 2 3 177 LOCAL ORBITAL :E1_0001: E( 1)= -1.7994 E(BOTTOM)= -2.239 E(TOP)= -1.360 1 2 174 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.191 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6781 E(BOTTOM)= -2.231 E(TOP)= -1.126 4 5 189 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3618 E(BOTTOM)= -1.200 E(TOP)= 0.477 3 4 192 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.370 E(TOP)= -200.000 2 -1 98 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6108 E(BOTTOM)= -1.539 E(TOP)= 0.317 1 2 190 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6084 E(BOTTOM)= -1.536 E(TOP)= 0.319 1 2 196 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4831698 -3.4828476 -3.4825569 -3.4822512 -1.7480139 :EIG00006: -1.7476940 -1.7467620 -1.7465588 -1.7445012 -1.7430673 :EIG00011: -1.7427820 -1.7417504 -1.7414602 -1.7380956 -1.7380234 :EIG00016: -1.7363883 -1.6465640 -1.6408731 -1.6387608 -1.6357055 :EIG00021: -0.7250927 -0.6831470 -0.6780271 -0.6639938 -0.6619139 :EIG00026: -0.6568595 -0.6407842 -0.6388184 -0.6265555 -0.6234591 :EIG00031: -0.6103897 -0.6092756 -0.4545174 -0.4533933 -0.4495624 :EIG00036: -0.4462751 -0.4338517 -0.4279219 -0.4256891 -0.4236071 :EIG00041: -0.4220705 -0.3958509 -0.3761049 -0.3734306 0.2607925 :EIG00046: 0.2618780 0.2737337 0.2837666 0.3202314 0.3211637 :EIG00051: 0.3250271 0.3483084 0.3506473 0.3550555 0.3578043 :EIG00056: 0.3606174 0.3697788 0.3755002 0.3814536 0.3865193 :EIG00061: 0.3902963 0.3936616 0.4035293 0.4192231 0.4401319 :EIG00066: 0.4452077 0.4483984 0.4609517 0.4661173 0.4690967 :EIG00071: 0.4852818 0.4976828 0.5016122 0.5064986 0.5126497 :EIG00076: 0.5164080 0.5270145 0.5375176 0.5414294 0.5462011 :EIG00081: 0.7639855 0.7717168 0.7770762 0.7923378 0.8525315 :EIG00086: 0.8579539 0.8729779 0.8809433 0.8911804 0.8933742 :EIG00091: 0.8949587 0.8975493 0.9044018 0.9053458 0.9126932 :EIG00096: 0.9175358 0.9189580 0.9230882 0.9264720 0.9282347 :EIG00101: 0.9286359 0.9296996 0.9309901 0.9322382 0.9344817 :EIG00106: 0.9372026 0.9379969 0.9395564 0.9405662 0.9425730 :EIG00111: 0.9431751 0.9435707 0.9461082 0.9471881 0.9484707 :EIG00116: 0.9495788 0.9505893 0.9518968 0.9537563 0.9540651 :EIG00121: 0.9621863 0.9693529 0.9751485 0.9776806 0.9809924 :EIG00126: 0.9931986 1.0003100 1.0039990 1.0107428 1.0263053 :EIG00131: 1.0621760 1.0716833 1.0747022 1.0851647 1.0893729 :EIG00136: 1.0962709 1.1105315 1.1184767 1.1393204 1.1703619 :EIG00141: 1.1767184 1.1796221 1.1846448 1.1862261 1.1914714 :EIG00146: 1.2006548 1.2139823 1.2185805 1.2217330 1.3604179 :EIG00151: 1.4338278 1.4349770 1.4932689 1.5249028 1.5642264 :EIG00156: 1.6576558 1.6642327 1.6925465 1.6970030 1.6978254 :EIG00161: 1.7062434 1.7130132 1.7300976 1.7548712 1.7750932 :EIG00166: 1.7829538 1.7864834 1.7887507 1.8002831 1.8279926 :EIG00171: 1.8387391 1.8610666 1.8723795 1.8864420 1.9145778 :EIG00176: 1.9330409 1.9494654 1.9559186 1.9682300 1.9912097 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.530591 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9466 1.4677 0.0371 1.9813 1.9826 1.9828 0.2739 0.2933 0.3618 0.2992 0.2395 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9862 -3.4518 5.7813 -1.7265 0.0499 -0.6002 0.0055 -0.5911 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: 0.0850 0.3546 0.1652 0.3644 1.4178 0.6025 0.0315 0.3959 QXX QXY QYY QZZ UP TO R :VZZ001: -0.57193 0.90896 -0.61826 1.19018 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.684687 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9259 5.2158 0.3616 0.1735 1.7411 1.7372 1.7375 0.0611 0.0797 0.0645 0.0753 0.0811 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8809 -1.6327 4.9359 -0.4450 0.0140 -0.6112 0.0047 -0.6065 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: 0.0451 0.4443 0.2799 0.4506 0.3476 0.4343 0.1688 0.4920 QXX QXY QYY QZZ UP TO R :VZZ002: -3.66213 -9.29015 2.10675 1.55539 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.731418 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7068 4.0019 0.0175 0.0039 1.3408 1.3243 1.3368 0.0051 0.0025 0.0014 0.0039 0.0046 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: 1.6930 -0.6312 0.0435 -0.7997 0.0065 -1.2718 0.0018 -1.5327 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: 0.0138 0.3929 3.9584 0.4033 0.0110 0.6029 0.0021 0.5433 QXX QXY QYY QZZ UP TO R :VZZ003: -0.81759 0.15361 0.37177 0.44582 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.726915 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7060 3.9993 0.0166 0.0037 1.3362 1.3324 1.3308 0.0034 0.0027 0.0032 0.0040 0.0033 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: 1.6922 -0.6292 0.0403 -0.8122 0.0061 -1.2949 0.0017 -1.5570 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: 0.0139 0.3895 3.9591 0.4055 0.0105 0.5979 0.0020 0.5392 QXX QXY QYY QZZ UP TO R :VZZ004: -0.08951 -0.49449 -0.27686 0.36637 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 163.878674 :SUM : SUM OF EIGENVALUES = -75.981985379 :XSUM : SUM OF EIGENVALUES = -107.730248423 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.34019081936 Phidc= 5.18503830178 Eimp-TrlogGimp= 1.01513987743 Tr(Sigma*G)/2-Phidc= -3.84484748242 = 8.38301424612 sum_i Sigma_oo(i)*n(i)/2= 4.30379695862 *n/2= 4.34662499505 :EORB -1.1303644099 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.670793602 Ry :2S 001: 2S -38.359236073 Ry :2PP001: 2P* -31.827903546 Ry :2P 001: 2P -31.403803793 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 101.792776469 -14.538616138 -100.749183530 0.000000000 :1S 002: 1S -2844.601768612 Ry :2S 002: 2S -451.584743219 Ry :2PP002: 2P* -425.799392411 Ry :2P 002: 2P -395.433923014 Ry :3S 002: 3S -95.586027821 Ry :3PP002: 3P* -84.720231705 Ry :3P 002: 3P -78.801598080 Ry :3DD002: 3D* -59.780255066 Ry :3D 002: 3D -58.514037687 Ry :4S 002: 4S -18.290970693 Ry :4PP002: 4P* -14.294297473 Ry :4P 002: 4P -13.036658273 Ry :4DD002: 4D* -6.488613309 Ry :4D 002: 4D -6.270540981 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 25.777574120 3.579724636 25.527806389 0.000000000 :1S 003: 1S -36.466583367 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 12.623968500 3.511669301 2.595995590 -11.844558511 :1S 004: 1S -36.465995630 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99837349 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.815853 0.000000 8473.959009 8571.774862 :RTO002: 2 490.231406 0.000000 537553.728959 538043.960364 :RTO003: 3 15.016354 0.000000 304.055806 319.072160 :RTO004: 4 15.009910 0.000000 304.057390 319.067300 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.2763750 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5305905 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6830601 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7314176 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7269149 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 411.87197 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.5739211 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5243589 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6967490 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7148264 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7102927 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0418107 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0143605 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0157893 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0157591 :DIS : CHARGE DISTANCE ( 0.0418107 for atom 1 spin 1) 0.0206957 :BIG check (qbig,qrms,qtot) 0.139D-01 0.164D-01 0.207D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.692872327142786E-006 20 :PLANE: INTERSTITIAL TOTAL 55.82713 DISTAN 0.466D-01 % :CHARG: CLM CHARGE TOTAL 1.27453 DISTAN 0.395D+00 % :REDuction and DMIX in Broyd: 1.0595 0.2000 :INFO : Dynamic rescale 0.243D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Bounds 0.576D-01 0.200D+00 0.101D+00 0.576D-01 :DIRM : MEMORY 2/8 RESCALE 2.429 RED 0.354 PRED 0.362 NEXT 0.992 :INFO : DMIXM and Projections 0.576D-01 0.992D+00 :DIRP : |BROYD|= 0.639D-02 |PRATT|= 0.743D-02 ANGLE= 19.3 DEGREES :DIRB : |BROYD|= 0.235D-01 |PRATT|= 0.245D-01 ANGLE= 14.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.5635780 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5253948 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6961779 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7155318 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7110005 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.90664238 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.676 -1.372 5.507 0.000 partial forces :FOR003: 3.ATOM 12.828 -6.783 -10.888 0.000 partial forces :FOR004: 4.ATOM 13.189 -1.041 -5.047 12.141 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 5.507 0.000 -1.372 partial forces :FCA003: 3.ATOM -10.888 0.000 -6.783 partial forces :FCA004: 4.ATOM -1.041 -5.047 12.141 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 5.507220081 0.000000000 -1.372320146 partial forces :FGL003: 3.ATOM -10.887826903 0.000000000 -6.782968912 partial forces :FGL004: 4.ATOM -1.041301998 -5.047007131 12.140524518 partial forces ------- LaTiO3.scf0 -------- --------- :ITE017: 17. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.24723E+00 :EFG001: EFG = -1.00379 *10**21 V / m**2 V20 TOT/SRF= 0.33915 0.00619 V22 TOT/SRF= 0.19813 -0.00096 V22M TOT/SRF= 0.73581 -0.00087 V21 TOT/SRF= -0.18338 0.00133 V21M TOT/SRF= 0.17846 -0.00012 0.00232 0.73581 -0.18338 -1.00379 0.00000 0.00000 0.73581 -0.39394 0.17846 0.00000 0.57582 0.00000 -0.18338 0.17846 0.39162 0.00000 0.00000 0.42798 MAIN DIRECTIONS OF THE EFG -0.7732 1.0000 0.1013 1.0000 0.7004 0.3078 -0.2295 -0.3169 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 127.6 :ETA001: ASYMM. ETA = 0.14728 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26131E+00 :EFG002: EFG = -10.00352 *10**21 V / m**2 V20 TOT/SRF= 1.25458 0.00270 V22 TOT/SRF= -2.77460 -0.00874 V22M TOT/SRF= -8.85465 -0.02668 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49893 -8.85465 0.00000 -10.00352 0.00000 0.00000 -8.85465 2.05026 0.00000 0.00000 8.55485 0.00000 0.00000 0.00000 1.44867 0.00000 0.00000 1.44867 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7346 0.0000 0.7346 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 36.3 :ETA002: ASYMM. ETA = 0.71037 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71409E+00 :EFG003: EFG = 0.73885 *10**21 V / m**2 V20 TOT/SRF= -0.07019 0.62329 V22 TOT/SRF= -0.65375 0.09195 V22M TOT/SRF= 0.24550 0.06406 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61322 0.24550 0.00000 -0.65780 0.00000 0.00000 0.24550 0.69427 0.00000 0.00000 0.73885 0.00000 0.00000 0.00000 -0.08105 0.00000 0.00000 -0.08105 MAIN DIRECTIONS OF THE EFG 1.0000 0.1816 0.0000 -0.1816 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 10.3 :ETA003: ASYMM. ETA = 0.78060 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71830E+00 :EFG004: EFG = 1.13086 *10**21 V / m**2 V20 TOT/SRF= 0.17136 0.15951 V22 TOT/SRF= -0.09583 0.27538 V22M TOT/SRF= -0.45442 0.05940 V21 TOT/SRF= -0.11568 0.53095 V21M TOT/SRF= 0.91048 -0.02251 -0.19477 -0.45442 -0.11568 -0.20727 0.00000 0.00000 -0.45442 -0.00310 0.91048 0.00000 -0.92359 0.00000 -0.11568 0.91048 0.19787 0.00000 0.00000 1.13086 MAIN DIRECTIONS OF THE EFG 1.0000 0.5029 -0.4202 -0.1056 1.0000 0.9713 0.5228 -0.7600 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 33.2 :ETA004: ASYMM. ETA = 0.63343 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 105.553238470 12.991671891 104.750668795 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 38.168783459 -11.797065658 -36.299934884 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 26.622098798 -5.091107507 -8.624118592 24.666603886 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1630786E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1630786E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4988069E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4988069E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1007164E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1007164E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.9425358E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.9425358E-03 :DEN : DENSITY INTEGRAL = -29861.83420102 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92974 -0.92974 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31496 -0.31496 :VZERO:v0,v0c,v0x -1.82613 -0.92974 -0.89638 v5,v5c,v5x -1.82613 -0.92974 -0.89638 :VZERY:v0,v0c,v0x -1.24291 -0.31496 -0.92794 v5,v5c,v5x -1.24291 -0.31496 -0.92794 :VZERX:v0,v0c,v0x -1.85724 -0.95247 -0.90477 v5,v5c,v5x -1.85724 -0.95247 -0.90477 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5372 E(BOTTOM)= -3.830 E(TOP)= -3.244 2 3 179 LOCAL ORBITAL :E1_0001: E( 1)= -1.7982 E(BOTTOM)= -2.238 E(TOP)= -1.359 1 2 178 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.191 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6785 E(BOTTOM)= -2.231 E(TOP)= -1.126 4 5 188 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3622 E(BOTTOM)= -1.200 E(TOP)= 0.476 3 4 190 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.369 E(TOP)= -200.000 2 -1 97 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6104 E(BOTTOM)= -1.538 E(TOP)= 0.317 1 2 194 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6080 E(BOTTOM)= -1.535 E(TOP)= 0.319 1 2 194 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4818249 -3.4815027 -3.4812117 -3.4809059 -1.7469894 :EIG00006: -1.7466684 -1.7455248 -1.7452987 -1.7432214 -1.7420106 :EIG00011: -1.7417173 -1.7404716 -1.7401422 -1.7367463 -1.7367162 :EIG00016: -1.7350408 -1.6469600 -1.6412454 -1.6391650 -1.6361110 :EIG00021: -0.7249094 -0.6828667 -0.6777820 -0.6637503 -0.6616620 :EIG00026: -0.6566215 -0.6405267 -0.6385264 -0.6262322 -0.6231397 :EIG00031: -0.6100297 -0.6089212 -0.4547688 -0.4536447 -0.4498576 :EIG00036: -0.4465814 -0.4341870 -0.4281921 -0.4259690 -0.4238697 :EIG00041: -0.4223097 -0.3960104 -0.3762649 -0.3736298 0.2610281 :EIG00046: 0.2621000 0.2739838 0.2840753 0.3205995 0.3214930 :EIG00051: 0.3253645 0.3485495 0.3508937 0.3552898 0.3580615 :EIG00056: 0.3608732 0.3700660 0.3758120 0.3817317 0.3868005 :EIG00061: 0.3905798 0.3939420 0.4037730 0.4195601 0.4404512 :EIG00066: 0.4455193 0.4486953 0.4612596 0.4664042 0.4693971 :EIG00071: 0.4855857 0.4979926 0.5019307 0.5067977 0.5129384 :EIG00076: 0.5167020 0.5273371 0.5378293 0.5417542 0.5465112 :EIG00081: 0.7646505 0.7723664 0.7777638 0.7931063 0.8531378 :EIG00086: 0.8586322 0.8735639 0.8815787 0.8917122 0.8933716 :EIG00091: 0.8953637 0.8977915 0.9043274 0.9052090 0.9121866 :EIG00096: 0.9170879 0.9185756 0.9226042 0.9259327 0.9277742 :EIG00101: 0.9284136 0.9291725 0.9304945 0.9317362 0.9339906 :EIG00106: 0.9367745 0.9377693 0.9390914 0.9401024 0.9421648 :EIG00111: 0.9427186 0.9430794 0.9456097 0.9468916 0.9480592 :EIG00116: 0.9492721 0.9502117 0.9514228 0.9535236 0.9539335 :EIG00121: 0.9618555 0.9695481 0.9759096 0.9781652 0.9816259 :EIG00126: 0.9935264 1.0001595 1.0039790 1.0112146 1.0261636 :EIG00131: 1.0621628 1.0716183 1.0755554 1.0850271 1.0894482 :EIG00136: 1.0963045 1.1106680 1.1186204 1.1394622 1.1702773 :EIG00141: 1.1765538 1.1804399 1.1853853 1.1866776 1.1918355 :EIG00146: 1.2006507 1.2139409 1.2185393 1.2216253 1.3604857 :EIG00151: 1.4338445 1.4349928 1.4933010 1.5249454 1.5642761 :EIG00156: 1.6577044 1.6642644 1.6926349 1.6971143 1.6979754 :EIG00161: 1.7063644 1.7130616 1.7300489 1.7550410 1.7753325 :EIG00166: 1.7830536 1.7865954 1.7888934 1.8004923 1.8280687 :EIG00171: 1.8388815 1.8611926 1.8724771 1.8865373 1.9147041 :EIG00176: 1.9331280 1.9495573 1.9560101 1.9682309 1.9913254 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.523296 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0711 5.9466 1.4604 0.0371 1.9813 1.9826 1.9828 0.2725 0.2922 0.3591 0.2985 0.2381 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9862 -3.4505 5.7813 -1.7252 0.0499 -0.5999 0.0055 -0.5909 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: 0.0850 0.3550 0.1653 0.3648 1.4105 0.6022 0.0316 0.3962 QXX QXY QYY QZZ UP TO R :VZZ001: -0.54585 0.89967 -0.61230 1.15815 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.685648 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9259 5.2161 0.3620 0.1739 1.7412 1.7373 1.7376 0.0612 0.0798 0.0646 0.0754 0.0812 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8808 -1.6331 4.9364 -0.4453 0.0141 -0.6109 0.0047 -0.6062 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: 0.0451 0.4445 0.2797 0.4508 0.3480 0.4343 0.1691 0.4918 QXX QXY QYY QZZ UP TO R :VZZ002: -3.65986 -9.29199 2.10067 1.55919 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.730385 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7067 4.0010 0.0175 0.0039 1.3404 1.3237 1.3369 0.0051 0.0025 0.0014 0.0039 0.0046 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: 1.6929 -0.6308 0.0435 -0.8004 0.0065 -1.2717 0.0018 -1.5321 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: 0.0138 0.3930 3.9575 0.4035 0.0110 0.6025 0.0021 0.5431 QXX QXY QYY QZZ UP TO R :VZZ003: -0.80486 0.15494 0.39221 0.41265 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.725967 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7060 3.9985 0.0165 0.0037 1.3360 1.3319 1.3306 0.0034 0.0027 0.0032 0.0040 0.0033 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: 1.6921 -0.6289 0.0402 -0.8128 0.0061 -1.2948 0.0017 -1.5564 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: 0.0139 0.3898 3.9583 0.4058 0.0105 0.5974 0.0020 0.5391 QXX QXY QYY QZZ UP TO R :VZZ004: -0.09642 -0.49673 -0.26074 0.35716 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 163.842244 :SUM : SUM OF EIGENVALUES = -75.950956370 :XSUM : SUM OF EIGENVALUES = -107.644545123 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.34019081936 Phidc= 5.18503830178 Eimp-TrlogGimp= 1.01513987743 Tr(Sigma*G)/2-Phidc= -3.84484748242 = 8.38301424612 sum_i Sigma_oo(i)*n(i)/2= 4.30379695862 *n/2= 4.34662499505 :EORB -1.1303644099 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.667447247 Ry :2S 001: 2S -38.356339912 Ry :2PP001: 2P* -31.824938139 Ry :2P 001: 2P -31.400843738 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 100.170615839 -14.320065832 -99.141757055 0.000000000 :1S 002: 1S -2844.602433395 Ry :2S 002: 2S -451.585469515 Ry :2PP002: 2P* -425.800105834 Ry :2P 002: 2P -395.434641006 Ry :3S 002: 3S -95.586845660 Ry :3PP002: 3P* -84.721045546 Ry :3P 002: 3P -78.802414693 Ry :3DD002: 3D* -59.781061982 Ry :3D 002: 3D -58.514845867 Ry :4S 002: 4S -18.291735769 Ry :4PP002: 4P* -14.295052987 Ry :4P 002: 4P -13.037403121 Ry :4DD002: 4D* -6.489331237 Ry :4D 002: 4D -6.271255031 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 25.845534045 4.118926552 25.515212602 0.000000000 :1S 003: 1S -36.465855716 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 13.006468982 3.719187278 2.949118932 -12.109441725 :1S 004: 1S -36.465317790 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99837397 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.800040 0.000000 8473.950188 8571.750227 :RTO002: 2 490.264102 0.000000 537553.731277 538043.995378 :RTO003: 3 15.014197 0.000000 304.055781 319.069978 :RTO004: 4 15.007744 0.000000 304.057364 319.065109 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.2772290 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5232964 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6840221 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7303854 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7259669 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 411.83578 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.5635780 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5253948 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6961779 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7155318 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7110005 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0332227 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0133254 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0139161 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0139734 :DIS : CHARGE DISTANCE ( 0.0332227 for atom 1 spin 1) 0.0176822 :BIG check (qbig,qrms,qtot) 0.111D-01 0.137D-01 0.177D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.735596806164656E-006 20 :PLANE: INTERSTITIAL TOTAL 55.82260 DISTAN 0.472D-01 % :CHARG: CLM CHARGE TOTAL 1.27454 DISTAN 0.343D+00 % :REDuction and DMIX in Broyd: 1.0653 0.2000 :INFO : Dynamic rescale 0.246D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Bounds 0.652D-01 0.200D+00 0.169D+00 0.652D-01 :DIRM : MEMORY 3/8 RESCALE 2.459 RED 0.883 PRED 0.992 NEXT 0.592 :INFO : DMIXM and Projections 0.652D-01 0.592D+00 :DIRP : |BROYD|= 0.518D-01 |PRATT|= 0.863D-02 ANGLE= 1.5 DEGREES :DIRB : |BROYD|= 0.145D+00 |PRATT|= 0.245D-01 ANGLE= 1.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.5178911 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5241290 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6914639 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7213017 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7168163 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.93631818 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.764 -1.328 5.609 0.000 partial forces :FOR003: 3.ATOM 13.239 -7.678 -10.785 0.000 partial forces :FOR004: 4.ATOM 13.848 -1.372 -5.675 12.557 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 5.609 0.000 -1.328 partial forces :FCA003: 3.ATOM -10.785 0.000 -7.678 partial forces :FCA004: 4.ATOM -1.372 -5.675 12.557 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 5.608911740 0.000000000 -1.328393941 partial forces :FGL003: 3.ATOM -10.784722282 0.000000000 -7.678139106 partial forces :FGL004: 4.ATOM -1.371920229 -5.674999660 12.557162161 partial forces ------- LaTiO3.scf0 -------- --------- :ITE018: 18. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.24391E+00 :EFG001: EFG = -1.16013 *10**21 V / m**2 V20 TOT/SRF= 0.59391 0.01162 V22 TOT/SRF= 0.13397 -0.00235 V22M TOT/SRF= 0.78856 -0.00131 V21 TOT/SRF= -0.15008 0.00176 V21M TOT/SRF= 0.10760 -0.00193 -0.20893 0.78856 -0.15008 -1.16013 0.00000 0.00000 0.78856 -0.47686 0.10760 0.00000 0.44899 0.00000 -0.15008 0.10760 0.68579 0.00000 0.00000 0.71114 MAIN DIRECTIONS OF THE EFG -0.8491 1.0000 -0.1983 1.0000 0.8789 -0.0411 -0.1273 0.2344 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 129.8 :ETA001: ASYMM. ETA = 0.22596 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26158E+00 :EFG002: EFG = -10.20501 *10**21 V / m**2 V20 TOT/SRF= 1.29183 0.00324 V22 TOT/SRF= -2.81673 -0.00894 V22M TOT/SRF= -9.03005 -0.02792 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.56258 -9.03005 0.00000 -10.20501 0.00000 0.00000 -9.03005 2.07089 0.00000 0.00000 8.71332 0.00000 0.00000 0.00000 1.49168 0.00000 0.00000 1.49168 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7356 0.0000 0.7356 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 36.3 :ETA002: ASYMM. ETA = 0.70766 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71557E+00 :EFG003: EFG = -0.85171 *10**21 V / m**2 V20 TOT/SRF= 0.37535 0.63306 V22 TOT/SRF= -0.58835 0.09404 V22M TOT/SRF= 0.23889 0.06439 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80506 0.23889 0.00000 -0.85171 0.00000 0.00000 0.23889 0.37164 0.00000 0.00000 0.41829 0.00000 0.00000 0.00000 0.43342 0.00000 0.00000 0.43342 MAIN DIRECTIONS OF THE EFG 1.0000 0.1953 0.0000 -0.1953 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.0 :ETA003: ASYMM. ETA = 0.01776 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71947E+00 :EFG004: EFG = -1.15161 *10**21 V / m**2 V20 TOT/SRF= 0.29507 0.16125 V22 TOT/SRF= 0.09832 0.28113 V22M TOT/SRF= -0.44315 0.05954 V21 TOT/SRF= 0.25794 0.53996 V21M TOT/SRF= 0.89559 -0.02240 -0.07205 -0.44315 0.25794 0.16705 0.00000 0.00000 -0.44315 -0.26868 0.89559 0.00000 -1.15161 0.00000 0.25794 0.89559 0.34072 0.00000 0.00000 0.98456 MAIN DIRECTIONS OF THE EFG 1.0000 0.5777 -0.0653 -0.3509 1.0000 0.7377 0.3241 -0.7000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 30.2 :ETA004: ASYMM. ETA = 0.70989 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.413328053 11.776503548 97.706177403 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 42.891163719 -24.639362769 -35.107744551 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 36.996733132 -10.279735517 -17.645303435 30.850098327 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1651350E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1651350E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5021378E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5021378E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9748277E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9748277E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.9088742E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.9088742E-03 :DEN : DENSITY INTEGRAL = -29861.80239610 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.93027 -0.93027 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31467 -0.31467 :VZERO:v0,v0c,v0x -1.82610 -0.93027 -0.89583 v5,v5c,v5x -1.82610 -0.93027 -0.89583 :VZERY:v0,v0c,v0x -1.24254 -0.31467 -0.92787 v5,v5c,v5x -1.24254 -0.31467 -0.92787 :VZERX:v0,v0c,v0x -1.85774 -0.95409 -0.90365 v5,v5c,v5x -1.85774 -0.95409 -0.90365 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5355 E(BOTTOM)= -3.829 E(TOP)= -3.242 2 3 180 LOCAL ORBITAL :E1_0001: E( 1)= -1.7968 E(BOTTOM)= -2.237 E(TOP)= -1.357 1 2 173 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.191 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6803 E(BOTTOM)= -2.232 E(TOP)= -1.128 4 5 185 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3637 E(BOTTOM)= -1.201 E(TOP)= 0.474 3 4 191 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.369 E(TOP)= -200.000 2 -1 101 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6063 E(BOTTOM)= -1.535 E(TOP)= 0.322 1 2 187 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6042 E(BOTTOM)= -1.532 E(TOP)= 0.324 1 2 190 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4800336 -3.4797119 -3.4794211 -3.4791160 -1.7468120 :EIG00006: -1.7464872 -1.7437534 -1.7435472 -1.7419444 -1.7417114 :EIG00011: -1.7407404 -1.7386097 -1.7378606 -1.7346295 -1.7343913 :EIG00016: -1.7327273 -1.6485727 -1.6428319 -1.6408295 -1.6377875 :EIG00021: -0.7226068 -0.6799551 -0.6750920 -0.6610875 -0.6588475 :EIG00026: -0.6539720 -0.6376732 -0.6354394 -0.6230421 -0.6199612 :EIG00031: -0.6066089 -0.6055171 -0.4553761 -0.4542419 -0.4507593 :EIG00036: -0.4475466 -0.4353322 -0.4289235 -0.4267649 -0.4245595 :EIG00041: -0.4227854 -0.3959510 -0.3762395 -0.3738464 0.2628392 :EIG00046: 0.2642294 0.2756468 0.2860460 0.3223946 0.3230485 :EIG00051: 0.3269512 0.3509983 0.3532524 0.3575394 0.3605289 :EIG00056: 0.3632255 0.3725473 0.3783422 0.3842237 0.3894742 :EIG00061: 0.3931421 0.3964964 0.4063412 0.4224686 0.4435240 :EIG00066: 0.4480902 0.4518378 0.4645666 0.4695491 0.4726674 :EIG00071: 0.4889096 0.5013747 0.5053562 0.5099064 0.5158147 :EIG00076: 0.5197855 0.5307922 0.5410980 0.5450443 0.5496934 :EIG00081: 0.7654608 0.7728573 0.7783934 0.7939422 0.8536832 :EIG00086: 0.8596450 0.8745832 0.8821190 0.8919087 0.8925281 :EIG00091: 0.8951233 0.8970511 0.9033069 0.9044259 0.9095902 :EIG00096: 0.9148130 0.9163399 0.9200556 0.9230058 0.9253663 :EIG00101: 0.9260884 0.9268089 0.9277642 0.9290791 0.9311835 :EIG00106: 0.9342767 0.9358116 0.9365607 0.9375930 0.9396139 :EIG00111: 0.9400503 0.9403805 0.9429280 0.9449346 0.9457285 :EIG00116: 0.9469492 0.9481572 0.9488619 0.9509345 0.9532119 :EIG00121: 0.9603487 0.9694238 0.9767003 0.9787059 0.9825091 :EIG00126: 0.9941791 0.9997915 1.0041083 1.0119863 1.0262505 :EIG00131: 1.0628691 1.0723576 1.0772378 1.0850352 1.0894327 :EIG00136: 1.0969472 1.1116271 1.1189840 1.1397804 1.1703174 :EIG00141: 1.1764399 1.1821754 1.1869841 1.1878842 1.1933401 :EIG00146: 1.2014267 1.2144134 1.2190805 1.2219244 1.3616430 :EIG00151: 1.4347517 1.4359745 1.4943605 1.5260021 1.5652942 :EIG00156: 1.6589339 1.6653996 1.6934589 1.6982311 1.6989130 :EIG00161: 1.7074452 1.7137138 1.7304095 1.7564568 1.7770935 :EIG00166: 1.7838786 1.7875053 1.7903121 1.8015693 1.8285076 :EIG00171: 1.8394996 1.8622810 1.8735018 1.8874782 1.9154857 :EIG00176: 1.9338477 1.9504435 1.9567082 1.9687157 1.9920091 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.519592 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0714 5.9466 1.4563 0.0372 1.9812 1.9826 1.9828 0.2724 0.2919 0.3546 0.2996 0.2379 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9862 -3.4485 5.7808 -1.7237 0.0502 -0.5971 0.0056 -0.5880 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: 0.0852 0.3576 0.1658 0.3670 1.4061 0.6017 0.0317 0.3987 QXX QXY QYY QZZ UP TO R :VZZ001: -0.43134 0.86506 -0.57283 1.00417 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.695519 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9264 5.2178 0.3655 0.1780 1.7417 1.7379 1.7382 0.0619 0.0805 0.0652 0.0760 0.0819 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8811 -1.6347 4.9396 -0.4463 0.0141 -0.6076 0.0048 -0.6029 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: 0.0453 0.4471 0.2783 0.4535 0.3514 0.4364 0.1733 0.4947 QXX QXY QYY QZZ UP TO R :VZZ002: -3.63495 -9.30086 2.05043 1.58451 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.719668 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7059 3.9911 0.0175 0.0039 1.3367 1.3196 1.3348 0.0051 0.0025 0.0014 0.0039 0.0046 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: 1.6920 -0.6273 0.0431 -0.8036 0.0065 -1.2722 0.0018 -1.5320 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: 0.0140 0.3952 3.9480 0.4061 0.0110 0.6020 0.0021 0.5431 QXX QXY QYY QZZ UP TO R :VZZ003: -0.76870 0.15976 0.45885 0.30985 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.715667 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7052 3.9890 0.0166 0.0037 1.3331 1.3282 1.3278 0.0034 0.0027 0.0032 0.0040 0.0033 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: 1.6911 -0.6257 0.0399 -0.8162 0.0061 -1.2956 0.0017 -1.5568 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: 0.0140 0.3918 3.9491 0.4084 0.0105 0.5970 0.0020 0.5392 QXX QXY QYY QZZ UP TO R :VZZ004: -0.11371 -0.50677 -0.21360 0.32731 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 163.794829 :SUM : SUM OF EIGENVALUES = -75.703672426 :XSUM : SUM OF EIGENVALUES = -107.163240513 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.34019081936 Phidc= 5.18503830178 Eimp-TrlogGimp= 1.01513987743 Tr(Sigma*G)/2-Phidc= -3.84484748242 = 8.38301424612 sum_i Sigma_oo(i)*n(i)/2= 4.30379695862 *n/2= 4.34662499505 :EORB -1.1303644099 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.656710585 Ry :2S 001: 2S -38.347949213 Ry :2PP001: 2P* -31.816200836 Ry :2P 001: 2P -31.392132776 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 91.568446433 -12.790703123 -90.670713551 0.000000000 :1S 002: 1S -2844.606523324 Ry :2S 002: 2S -451.589977696 Ry :2PP002: 2P* -425.804526850 Ry :2P 002: 2P -395.439092967 Ry :3S 002: 3S -95.591950895 Ry :3PP002: 3P* -84.726125441 Ry :3P 002: 3P -78.807510160 Ry :3DD002: 3D* -59.786097947 Ry :3D 002: 3D -58.519889561 Ry :4S 002: 4S -18.296305850 Ry :4PP002: 4P* -14.299545109 Ry :4P 002: 4P -13.041806575 Ry :4DD002: 4D* -6.493515066 Ry :4D 002: 4D -6.275406609 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.725508235 8.472242284 25.347068886 0.000000000 :1S 003: 1S -36.458710369 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 16.359263469 5.456197021 5.862612999 -14.264823312 :1S 004: 1S -36.458453815 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99837784 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.753503 0.000000 8473.906521 8571.660024 :RTO002: 2 490.620070 0.000000 537553.779570 538044.399640 :RTO003: 3 14.995020 0.000000 304.054758 319.049778 :RTO004: 4 14.988549 0.000000 304.056323 319.044872 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3300992 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5195922 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6938970 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7196682 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7156667 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 411.78806 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.5178911 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5241290 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6914639 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7213017 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7168163 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0118033 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0088881 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0099793 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0096548 :DIS : CHARGE DISTANCE ( 0.0118033 for atom 1 spin 1) 0.0099961 :BIG check (qbig,qrms,qtot) 0.393D-02 0.710D-02 0.100D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 9.100070789675197E-007 20 :PLANE: INTERSTITIAL TOTAL 55.88863 DISTAN 0.341D-01 % :CHARG: CLM CHARGE TOTAL 1.27457 DISTAN 0.168D+00 % :REDuction and DMIX in Broyd: 1.0802 0.2000 :INFO : Dynamic rescale 0.238D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Bounds 0.125D+00 0.200D+00 0.126D+00 0.125D+00 :DIRM : MEMORY 4/8 RESCALE 2.375 RED 0.523 PRED 0.592 NEXT 0.796 :INFO : DMIXM and Projections 0.125D+00 0.796D+00 :DIRP : |BROYD|= 0.254D-01 |PRATT|= 0.115D-01 ANGLE= 7.1 DEGREES :DIRB : |BROYD|= 0.567D-01 |PRATT|= 0.244D-01 ANGLE= 14.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.125 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.5161773 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5233639 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6914614 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7216260 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7172522 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.97749926 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 7.108 -1.014 7.035 0.000 partial forces :FOR003: 3.ATOM 18.885 -16.167 -9.761 0.000 partial forces :FOR004: 4.ATOM 20.909 -4.824 -11.783 16.585 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 7.035 0.000 -1.014 partial forces :FCA003: 3.ATOM -9.761 0.000 -16.167 partial forces :FCA004: 4.ATOM -4.824 -11.783 16.585 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 7.035463852 0.000000000 -1.014199575 partial forces :FGL003: 3.ATOM -9.760675665 0.000000000 -16.167120485 partial forces :FGL004: 4.ATOM -4.823538496 -11.782690436 16.585275015 partial forces ------- LaTiO3.scf0 -------- --------- :ITE019: 19. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.24216E+00 :EFG001: EFG = -1.22060 *10**21 V / m**2 V20 TOT/SRF= 0.68477 0.01367 V22 TOT/SRF= 0.11161 -0.00294 V22M TOT/SRF= 0.80597 -0.00143 V21 TOT/SRF= -0.13936 0.00188 V21M TOT/SRF= 0.08095 -0.00264 -0.28374 0.80597 -0.13936 -1.22060 0.00000 0.00000 0.80597 -0.50696 0.08095 0.00000 0.41147 0.00000 -0.13936 0.08095 0.79070 0.00000 0.00000 0.80913 MAIN DIRECTIONS OF THE EFG -0.8753 1.0000 -0.1498 1.0000 0.8931 -0.0302 -0.1009 0.1768 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 130.9 :ETA001: ASYMM. ETA = 0.32580 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26261E+00 :EFG002: EFG = -10.30302 *10**21 V / m**2 V20 TOT/SRF= 1.31464 0.00341 V22 TOT/SRF= -2.82789 -0.00904 V22M TOT/SRF= -9.11544 -0.02835 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.58690 -9.11544 0.00000 -10.30302 0.00000 0.00000 -9.11544 2.06888 0.00000 0.00000 8.78500 0.00000 0.00000 0.00000 1.51802 0.00000 0.00000 1.51802 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7368 0.0000 0.7368 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 36.4 :ETA002: ASYMM. ETA = 0.70533 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71583E+00 :EFG003: EFG = -0.93752 *10**21 V / m**2 V20 TOT/SRF= 0.56998 0.63805 V22 TOT/SRF= -0.56055 0.09482 V22M TOT/SRF= 0.23661 0.06439 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.88963 0.23661 0.00000 -0.93752 0.00000 0.00000 0.23661 0.23147 0.00000 0.00000 0.27936 0.00000 0.00000 0.00000 0.65816 0.00000 0.00000 0.65816 MAIN DIRECTIONS OF THE EFG 1.0000 0.2024 0.0000 -0.2024 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.4 :ETA003: ASYMM. ETA = 0.40404 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71966E+00 :EFG004: EFG = -1.25657 *10**21 V / m**2 V20 TOT/SRF= 0.34890 0.16228 V22 TOT/SRF= 0.18446 0.28379 V22M TOT/SRF= -0.43996 0.05960 V21 TOT/SRF= 0.42175 0.54448 V21M TOT/SRF= 0.89107 -0.02247 -0.01698 -0.43996 0.42175 0.25819 0.00000 0.00000 -0.43996 -0.38589 0.89107 0.00000 -1.25657 0.00000 0.42175 0.89107 0.40287 0.00000 0.00000 0.99838 MAIN DIRECTIONS OF THE EFG 1.0000 0.5885 0.1582 -0.4953 1.0000 0.5934 0.1357 -0.6865 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 31.4 :ETA004: ASYMM. ETA = 0.58906 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 87.635166998 10.121159139 87.048748597 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 44.850011717 -29.381242942 -33.886075521 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 40.612746455 -12.426663113 -20.826908064 32.576266191 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1661526E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1661526E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5034258E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5034258E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9599930E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9599930E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8935791E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8935791E-03 :DEN : DENSITY INTEGRAL = -29862.11725409 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.93047 -0.93047 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31529 -0.31529 :VZERO:v0,v0c,v0x -1.82619 -0.93047 -0.89572 v5,v5c,v5x -1.82619 -0.93047 -0.89572 :VZERY:v0,v0c,v0x -1.24330 -0.31529 -0.92801 v5,v5c,v5x -1.24330 -0.31529 -0.92801 :VZERX:v0,v0c,v0x -1.85815 -0.95484 -0.90331 v5,v5c,v5x -1.85815 -0.95484 -0.90331 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5356 E(BOTTOM)= -3.829 E(TOP)= -3.242 2 3 179 LOCAL ORBITAL :E1_0001: E( 1)= -1.7969 E(BOTTOM)= -2.237 E(TOP)= -1.357 1 2 171 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.191 E(TOP)= -200.000 0 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6793 E(BOTTOM)= -2.231 E(TOP)= -1.127 4 5 187 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3627 E(BOTTOM)= -1.200 E(TOP)= 0.475 3 4 187 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.370 E(TOP)= -200.000 2 -1 98 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6065 E(BOTTOM)= -1.535 E(TOP)= 0.322 1 2 189 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6044 E(BOTTOM)= -1.532 E(TOP)= 0.324 1 2 193 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4800817 -3.4797599 -3.4794688 -3.4791635 -1.7474663 :EIG00006: -1.7471412 -1.7437683 -1.7436686 -1.7425075 -1.7422572 :EIG00011: -1.7407625 -1.7386155 -1.7376761 -1.7345237 -1.7341835 :EIG00016: -1.7325389 -1.6476193 -1.6418881 -1.6398688 -1.6368250 :EIG00021: -0.7225523 -0.6800339 -0.6750572 -0.6610238 -0.6588154 :EIG00026: -0.6539186 -0.6377438 -0.6355559 -0.6230965 -0.6200403 :EIG00031: -0.6067477 -0.6056661 -0.4546120 -0.4534095 -0.4499358 :EIG00036: -0.4466880 -0.4344196 -0.4281150 -0.4259640 -0.4237505 :EIG00041: -0.4219891 -0.3952920 -0.3755876 -0.3732028 0.2623800 :EIG00046: 0.2643042 0.2751394 0.2856329 0.3217587 0.3223654 :EIG00051: 0.3262619 0.3510561 0.3532830 0.3574516 0.3605252 :EIG00056: 0.3632709 0.3726505 0.3782728 0.3843123 0.3894542 :EIG00061: 0.3930018 0.3963620 0.4062843 0.4225342 0.4436020 :EIG00066: 0.4476387 0.4518819 0.4646701 0.4695840 0.4727326 :EIG00071: 0.4890160 0.5014882 0.5054441 0.5097783 0.5154708 :EIG00076: 0.5196680 0.5308110 0.5409277 0.5448079 0.5494136 :EIG00081: 0.7654621 0.7726744 0.7782172 0.7938175 0.8535732 :EIG00086: 0.8597556 0.8748374 0.8820692 0.8920306 0.8931698 :EIG00091: 0.8953854 0.8973857 0.9039541 0.9050559 0.9104903 :EIG00096: 0.9156702 0.9171252 0.9209167 0.9238646 0.9261771 :EIG00101: 0.9269217 0.9275006 0.9285626 0.9299044 0.9320117 :EIG00106: 0.9351057 0.9364639 0.9374329 0.9384110 0.9404189 :EIG00111: 0.9409149 0.9412358 0.9438086 0.9456434 0.9465415 :EIG00116: 0.9477237 0.9488145 0.9497050 0.9517461 0.9536345 :EIG00121: 0.9610640 0.9698881 0.9765616 0.9788555 0.9825058 :EIG00126: 0.9944757 1.0004084 1.0045629 1.0121521 1.0269590 :EIG00131: 1.0633094 1.0730060 1.0771815 1.0857493 1.0900028 :EIG00136: 1.0974537 1.1121077 1.1195029 1.1402922 1.1711005 :EIG00141: 1.1773322 1.1819427 1.1868111 1.1881995 1.1935119 :EIG00146: 1.2020157 1.2151047 1.2197481 1.2227087 1.3619661 :EIG00151: 1.4351974 1.4363954 1.4947939 1.5263552 1.5657094 :EIG00156: 1.6593621 1.6657572 1.6936380 1.6984481 1.6990783 :EIG00161: 1.7077092 1.7139802 1.7307630 1.7566335 1.7770076 :EIG00166: 1.7841337 1.7876849 1.7905705 1.8017250 1.8287049 :EIG00171: 1.8397428 1.8626372 1.8738416 1.8878121 1.9157499 :EIG00176: 1.9341712 1.9506661 1.9570068 1.9689353 1.9922955 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.520227 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0714 5.9466 1.4569 0.0373 1.9812 1.9826 1.9829 0.2730 0.2916 0.3542 0.2996 0.2384 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9862 -3.4485 5.7808 -1.7239 0.0503 -0.5972 0.0056 -0.5882 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: 0.0852 0.3571 0.1658 0.3668 1.4066 0.6017 0.0317 0.3984 QXX QXY QYY QZZ UP TO R :VZZ001: -0.39351 0.85333 -0.55673 0.95025 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.693145 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9263 5.2177 0.3645 0.1769 1.7417 1.7379 1.7381 0.0617 0.0803 0.0650 0.0759 0.0816 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8811 -1.6338 4.9391 -0.4454 0.0141 -0.6077 0.0047 -0.6030 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: 0.0452 0.4470 0.2786 0.4535 0.3504 0.4363 0.1721 0.4937 QXX QXY QYY QZZ UP TO R :VZZ002: -3.62421 -9.29607 2.03326 1.59095 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.721035 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7060 3.9924 0.0175 0.0039 1.3371 1.3200 1.3353 0.0051 0.0025 0.0014 0.0039 0.0046 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: 1.6920 -0.6275 0.0432 -0.8025 0.0065 -1.2717 0.0018 -1.5321 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: 0.0139 0.3951 3.9492 0.4058 0.0110 0.6020 0.0021 0.5427 QXX QXY QYY QZZ UP TO R :VZZ003: -0.76707 0.15928 0.45906 0.30801 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.716912 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7052 3.9902 0.0166 0.0038 1.3334 1.3286 1.3282 0.0034 0.0027 0.0032 0.0040 0.0033 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: 1.6912 -0.6259 0.0400 -0.8151 0.0061 -1.2952 0.0017 -1.5571 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: 0.0140 0.3916 3.9502 0.4084 0.0105 0.5971 0.0020 0.5390 QXX QXY QYY QZZ UP TO R :VZZ004: -0.11063 -0.50637 -0.21419 0.32483 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 163.793212 :SUM : SUM OF EIGENVALUES = -75.692652768 :XSUM : SUM OF EIGENVALUES = -107.159972882 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.34019081936 Phidc= 5.18503830178 Eimp-TrlogGimp= 1.01513987743 Tr(Sigma*G)/2-Phidc= -3.84484748242 = 8.38301424612 sum_i Sigma_oo(i)*n(i)/2= 4.30379695862 *n/2= 4.34662499505 :EORB -1.1303644099 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.654166264 Ry :2S 001: 2S -38.345897914 Ry :2PP001: 2P* -31.814065931 Ry :2P 001: 2P -31.390004513 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 81.074514199 -11.064400010 -80.315975404 0.000000000 :1S 002: 1S -2844.604296466 Ry :2S 002: 2S -451.588067155 Ry :2PP002: 2P* -425.802549403 Ry :2P 002: 2P -395.437139311 Ry :3S 002: 3S -95.590604744 Ry :3PP002: 3P* -84.724751712 Ry :3P 002: 3P -78.806163312 Ry :3DD002: 3D* -59.784676669 Ry :3D 002: 3D -58.518478074 Ry :4S 002: 4S -18.295368230 Ry :4PP002: 4P* -14.298606824 Ry :4P 002: 4P -13.040874229 Ry :4DD002: 4D* -6.492581554 Ry :4D 002: 4D -6.274474609 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.087012025 10.011392103 25.168993795 0.000000000 :1S 003: 1S -36.460146037 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 17.562861158 6.098392577 6.872332784 -14.967790155 :1S 004: 1S -36.459832720 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99837789 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.734361 0.000000 8473.895761 8571.630123 :RTO002: 2 490.604413 0.000000 537553.668685 538044.273098 :RTO003: 3 14.997120 0.000000 304.057236 319.054356 :RTO004: 4 14.990109 0.000000 304.058736 319.048846 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3206248 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5202268 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6915226 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7210351 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7169121 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 411.78706 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.5161773 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5233639 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6914614 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7216260 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7172522 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0064260 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0056049 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0062158 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0061771 :DIS : CHARGE DISTANCE ( 0.0064260 for atom 1 spin 1) 0.0061202 :BIG check (qbig,qrms,qtot) 0.214D-02 0.433D-02 0.612D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.767702156661143E-007 20 :PLANE: INTERSTITIAL TOTAL 55.93130 DISTAN 0.247D-01 % :CHARG: CLM CHARGE TOTAL 1.27457 DISTAN 0.106D+00 % :REDuction and DMIX in Broyd: 1.0878 0.2000 :INFO : Dynamic rescale 0.229D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Bounds 0.200D+00 0.200D+00 0.265D+00 0.200D+00 :DIRM : MEMORY 5/8 RESCALE 2.289 RED 0.650 PRED 0.796 NEXT 0.377 :INFO : DMIXM and Projections 0.200D+00 0.377D+00 :DIRP : |BROYD|= 0.447D-01 |PRATT|= 0.129D-01 ANGLE= 7.8 DEGREES :DIRB : |BROYD|= 0.952D-01 |PRATT|= 0.253D-01 ANGLE= 14.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.5141633 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5220575 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6906833 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7223844 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7181670 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.97965803 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 6.799 -0.943 6.733 0.000 partial forces :FOR003: 3.ATOM 21.241 -19.370 -8.717 0.000 partial forces :FOR004: 4.ATOM 23.342 -6.328 -13.955 17.608 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 6.733 0.000 -0.943 partial forces :FCA003: 3.ATOM -8.717 0.000 -19.370 partial forces :FCA004: 4.ATOM -6.328 -13.955 17.608 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 6.732773193 0.000000000 -0.943240871 partial forces :FGL003: 3.ATOM -8.717081726 0.000000000 -19.369850839 partial forces :FGL004: 4.ATOM -6.328270536 -13.954575280 17.608476036 partial forces ------- LaTiO3.scf0 -------- --------- :ITE020: 20. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23945E+00 :EFG001: EFG = -1.31058 *10**21 V / m**2 V20 TOT/SRF= 0.81643 0.01682 V22 TOT/SRF= 0.07922 -0.00382 V22M TOT/SRF= 0.82963 -0.00166 V21 TOT/SRF= -0.12529 0.00202 V21M TOT/SRF= 0.04061 -0.00379 -0.39215 0.82963 -0.12529 -1.31058 0.00000 0.00000 0.82963 -0.55059 0.04061 0.00000 0.35486 0.00000 -0.12529 0.04061 0.94274 0.00000 0.00000 0.95572 MAIN DIRECTIONS OF THE EFG -0.9127 1.0000 -0.1155 1.0000 0.9230 -0.0367 -0.0688 0.1494 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 132.2 :ETA001: ASYMM. ETA = 0.45847 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26421E+00 :EFG002: EFG = -10.47584 *10**21 V / m**2 V20 TOT/SRF= 1.35926 0.00368 V22 TOT/SRF= -2.83886 -0.00926 V22M TOT/SRF= -9.26594 -0.02904 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.62363 -9.26594 0.00000 -10.47584 0.00000 0.00000 -9.26594 2.05409 0.00000 0.00000 8.90630 0.00000 0.00000 0.00000 1.56954 0.00000 0.00000 1.56954 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7395 0.0000 0.7395 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 36.5 :ETA002: ASYMM. ETA = 0.70035 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71649E+00 :EFG003: EFG = -1.08822 *10**21 V / m**2 V20 TOT/SRF= 0.91191 0.64607 V22 TOT/SRF= -0.51134 0.09609 V22M TOT/SRF= 0.23252 0.06439 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.03783 0.23252 0.00000 -1.08822 0.00000 0.00000 0.23252 -0.01516 0.00000 0.00000 0.03523 0.00000 0.00000 0.00000 1.05299 0.00000 0.00000 1.05299 MAIN DIRECTIONS OF THE EFG 1.0000 0.2167 0.0000 -0.2167 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 12.2 :ETA003: ASYMM. ETA = 0.93525 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.72020E+00 :EFG004: EFG = -1.44252 *10**21 V / m**2 V20 TOT/SRF= 0.44264 0.16402 V22 TOT/SRF= 0.33730 0.28795 V22M TOT/SRF= -0.43446 0.05977 V21 TOT/SRF= 0.71050 0.55175 V21M TOT/SRF= 0.88268 -0.02262 0.08174 -0.43446 0.71050 0.25038 0.00000 0.00000 -0.43446 -0.59286 0.88268 0.00000 -1.44252 0.00000 0.71050 0.88268 0.51112 0.00000 0.00000 1.19214 MAIN DIRECTIONS OF THE EFG 1.0000 0.5968 0.4934 -0.7412 1.0000 0.3744 -0.2159 -0.6689 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 37.8 :ETA004: ASYMM. ETA = 0.65286 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 61.672586577 5.803638242 61.398906490 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 47.319196177 -34.923947365 -31.928423501 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 44.283452062 -15.112902507 -24.241261241 33.837635228 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1680799E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1680799E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5057886E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5057886E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9323083E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9323083E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8653995E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8653995E-03 :DEN : DENSITY INTEGRAL = -29862.50983649 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.93097 -0.93097 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31622 -0.31622 :VZERO:v0,v0c,v0x -1.82650 -0.93097 -0.89553 v5,v5c,v5x -1.82650 -0.93097 -0.89553 :VZERY:v0,v0c,v0x -1.24456 -0.31622 -0.92834 v5,v5c,v5x -1.24456 -0.31622 -0.92834 :VZERX:v0,v0c,v0x -1.85895 -0.95624 -0.90271 v5,v5c,v5x -1.85895 -0.95624 -0.90271 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5357 E(BOTTOM)= -3.829 E(TOP)= -3.242 2 3 178 LOCAL ORBITAL :E1_0001: E( 1)= -1.7973 E(BOTTOM)= -2.238 E(TOP)= -1.357 1 2 177 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.190 E(TOP)= -200.000 0 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6780 E(BOTTOM)= -2.230 E(TOP)= -1.126 4 5 184 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3614 E(BOTTOM)= -1.199 E(TOP)= 0.476 3 4 197 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.371 E(TOP)= -200.000 2 -1 97 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6066 E(BOTTOM)= -1.535 E(TOP)= 0.322 1 2 188 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6045 E(BOTTOM)= -1.532 E(TOP)= 0.323 1 2 191 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4802249 -3.4799028 -3.4796113 -3.4793059 -1.7485415 :EIG00006: -1.7482160 -1.7441591 -1.7438386 -1.7435313 -1.7429268 :EIG00011: -1.7407754 -1.7386826 -1.7374297 -1.7343947 -1.7339127 :EIG00016: -1.7322924 -1.6463468 -1.6406318 -1.6385902 -1.6355451 :EIG00021: -0.7223265 -0.6799757 -0.6748374 -0.6607726 -0.6586029 :EIG00026: -0.6536834 -0.6376891 -0.6355519 -0.6229942 -0.6199739 :EIG00031: -0.6067525 -0.6056910 -0.4535205 -0.4522164 -0.4487719 :EIG00036: -0.4454827 -0.4331435 -0.4269613 -0.4248250 -0.4225984 :EIG00041: -0.4208465 -0.3943318 -0.3746327 -0.3722717 0.2618157 :EIG00046: 0.2646089 0.2744989 0.2851426 0.3209025 0.3214198 :EIG00051: 0.3253083 0.3513087 0.3534862 0.3574877 0.3606767 :EIG00056: 0.3635038 0.3729712 0.3783409 0.3846153 0.3895919 :EIG00061: 0.3929616 0.3963238 0.4063744 0.4228302 0.4439097 :EIG00066: 0.4471144 0.4521632 0.4650340 0.4698387 0.4730318 :EIG00071: 0.4893829 0.5018625 0.5057816 0.5097499 0.5151154 :EIG00076: 0.5196903 0.5310306 0.5408631 0.5446447 0.5491831 :EIG00081: 0.7654930 0.7724422 0.7779868 0.7936492 0.8534066 :EIG00086: 0.8598911 0.8752127 0.8819612 0.8921177 0.8940080 :EIG00091: 0.8956478 0.8977429 0.9047846 0.9059352 0.9116001 :EIG00096: 0.9167431 0.9180940 0.9219509 0.9248682 0.9271601 :EIG00101: 0.9278821 0.9283490 0.9294973 0.9308941 0.9329694 :EIG00106: 0.9360969 0.9372093 0.9384963 0.9394201 0.9413591 :EIG00111: 0.9419059 0.9423042 0.9448618 0.9465012 0.9475170 :EIG00116: 0.9486176 0.9496022 0.9506999 0.9526994 0.9541277 :EIG00121: 0.9619900 0.9704704 0.9762931 0.9790697 0.9825217 :EIG00126: 0.9949413 1.0013139 1.0052938 1.0123973 1.0280442 :EIG00131: 1.0640616 1.0740256 1.0771140 1.0868571 1.0908603 :EIG00136: 1.0982526 1.1128746 1.1202952 1.1410566 1.1722691 :EIG00141: 1.1786712 1.1815830 1.1865611 1.1886252 1.1938974 :EIG00146: 1.2029484 1.2161630 1.2207727 1.2239124 1.3625653 :EIG00151: 1.4359691 1.4371528 1.4955563 1.5270251 1.5664559 :EIG00156: 1.6601020 1.6663897 1.6940271 1.6988323 1.6995227 :EIG00161: 1.7082603 1.7144962 1.7313961 1.7570670 1.7770627 :EIG00166: 1.7846422 1.7881022 1.7911157 1.8021226 1.8291308 :EIG00171: 1.8402410 1.8632916 1.8744706 1.8884227 1.9162735 :EIG00176: 1.9347740 1.9511528 1.9575965 1.9694034 1.9928532 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.521217 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0714 5.9464 1.4580 0.0373 1.9811 1.9825 1.9828 0.2739 0.2914 0.3537 0.2998 0.2392 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9862 -3.4486 5.7806 -1.7242 0.0504 -0.5973 0.0056 -0.5884 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: 0.0852 0.3572 0.1659 0.3664 1.4076 0.6018 0.0317 0.3982 QXX QXY QYY QZZ UP TO R :VZZ001: -0.33354 0.83417 -0.53156 0.86511 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.690289 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9263 5.2176 0.3632 0.1755 1.7416 1.7379 1.7381 0.0615 0.0800 0.0648 0.0756 0.0813 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8811 -1.6325 4.9387 -0.4441 0.0140 -0.6077 0.0047 -0.6030 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: 0.0452 0.4470 0.2789 0.4534 0.3492 0.4364 0.1708 0.4926 QXX QXY QYY QZZ UP TO R :VZZ002: -3.60492 -9.29087 2.00411 1.60081 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.722612 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7061 3.9939 0.0175 0.0039 1.3376 1.3205 1.3358 0.0051 0.0025 0.0014 0.0039 0.0046 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: 1.6921 -0.6275 0.0433 -0.8010 0.0065 -1.2710 0.0018 -1.5324 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: 0.0139 0.3953 3.9506 0.4058 0.0110 0.6021 0.0021 0.5425 QXX QXY QYY QZZ UP TO R :VZZ003: -0.76329 0.15872 0.46267 0.30061 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.718442 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7053 3.9916 0.0166 0.0038 1.3338 1.3291 1.3287 0.0034 0.0027 0.0032 0.0040 0.0033 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: 1.6913 -0.6260 0.0401 -0.8138 0.0061 -1.2947 0.0017 -1.5577 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: 0.0140 0.3912 3.9515 0.4083 0.0105 0.5972 0.0020 0.5386 QXX QXY QYY QZZ UP TO R :VZZ004: -0.10657 -0.50615 -0.21317 0.31974 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 163.790133 :SUM : SUM OF EIGENVALUES = -75.664974991 :XSUM : SUM OF EIGENVALUES = -107.131109541 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.34019081936 Phidc= 5.18503830178 Eimp-TrlogGimp= 1.01513987743 Tr(Sigma*G)/2-Phidc= -3.84484748242 = 8.38301424612 sum_i Sigma_oo(i)*n(i)/2= 4.30379695862 *n/2= 4.34662499505 :EORB -1.1303644099 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.651039767 Ry :2S 001: 2S -38.343120691 Ry :2PP001: 2P* -31.811208294 Ry :2P 001: 2P -31.387153753 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 56.654367297 -6.753288491 -56.250426029 0.000000000 :1S 002: 1S -2844.601320903 Ry :2S 002: 2S -451.585600761 Ry :2PP002: 2P* -425.799975774 Ry :2P 002: 2P -395.434603863 Ry :3S 002: 3S -95.589040021 Ry :3PP002: 3P* -84.723143038 Ry :3P 002: 3P -78.804597041 Ry :3DD002: 3D* -59.782992057 Ry :3D 002: 3D -58.516808994 Ry :4S 002: 4S -18.294399273 Ry :4PP002: 4P* -14.297630343 Ry :4P 002: 4P -13.039899694 Ry :4DD002: 4D* -6.491586549 Ry :4D 002: 4D -6.273478861 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.677585149 12.052149874 24.915746088 0.000000000 :1S 003: 1S -36.462161941 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 19.148414435 6.957806594 8.174093402 -15.856698895 :1S 004: 1S -36.461849679 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99837836 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.706730 0.000000 8473.885054 8571.591784 :RTO002: 2 490.618985 0.000000 537553.504138 538044.123124 :RTO003: 3 14.999879 0.000000 304.061280 319.061158 :RTO004: 4 14.992733 0.000000 304.062762 319.055495 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3065682 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5212172 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6886670 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7226119 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7184425 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 411.78409 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.5141633 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5220575 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6906833 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7223844 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7181670 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0047271 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013636 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007898 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0009154 :DIS : CHARGE DISTANCE ( 0.0047271 for atom 1 spin 1) 0.0017423 :BIG check (qbig,qrms,qtot) 0.158D-02 0.163D-02 0.174D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 7.135014245203639E-008 20 :PLANE: INTERSTITIAL TOTAL 56.01438 DISTAN 0.954D-02 % :CHARG: CLM CHARGE TOTAL 1.27458 DISTAN 0.309D-01 % :REDuction and DMIX in Broyd: 1.0965 0.2000 :INFO : Dynamic rescale 0.217D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Bounds 0.400D+00 0.200D+00 0.243D+00 0.200D+00 :DIRM : MEMORY 6/8 RESCALE 2.172 RED 0.318 PRED 0.377 NEXT 0.412 :INFO : DMIXM and Projections 0.200D+00 0.412D+00 :DIRP : |BROYD|= 0.144D-01 |PRATT|= 0.474D-02 ANGLE= 4.5 DEGREES :DIRB : |BROYD|= 0.238D-01 |PRATT|= 0.793D-02 ANGLE= 12.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.5182653 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5218549 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6895802 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7224560 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7182713 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.98413303 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.235 -0.950 5.148 0.000 partial forces :FOR003: 3.ATOM 23.923 -22.872 -7.013 0.000 partial forces :FOR004: 4.ATOM 25.455 -8.155 -16.067 17.981 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 5.148 0.000 -0.950 partial forces :FCA003: 3.ATOM -7.013 0.000 -22.872 partial forces :FCA004: 4.ATOM -8.155 -16.067 17.981 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 5.148480461 0.000000000 -0.949650249 partial forces :FGL003: 3.ATOM -7.012677413 0.000000000 -22.871797491 partial forces :FGL004: 4.ATOM -8.155095913 -16.067167839 17.980936333 partial forces ------- LaTiO3.scf0 -------- --------- :ITE021: 21. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23961E+00 :EFG001: EFG = -1.28208 *10**21 V / m**2 V20 TOT/SRF= 0.78179 0.01645 V22 TOT/SRF= 0.08791 -0.00373 V22M TOT/SRF= 0.81898 -0.00177 V21 TOT/SRF= -0.13313 0.00191 V21M TOT/SRF= 0.04689 -0.00378 -0.36345 0.81898 -0.13313 -1.28208 0.00000 0.00000 0.81898 -0.53927 0.04689 0.00000 0.36396 0.00000 -0.13313 0.04689 0.90273 0.00000 0.00000 0.91812 MAIN DIRECTIONS OF THE EFG -0.9026 1.0000 -0.1300 1.0000 0.9154 -0.0409 -0.0765 0.1674 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 131.8 :ETA001: ASYMM. ETA = 0.43224 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26427E+00 :EFG002: EFG = -10.50965 *10**21 V / m**2 V20 TOT/SRF= 1.37686 0.00361 V22 TOT/SRF= -2.82158 -0.00937 V22M TOT/SRF= -9.29593 -0.02901 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.61652 -9.29593 0.00000 -10.50965 0.00000 0.00000 -9.29593 2.02665 0.00000 0.00000 8.91978 0.00000 0.00000 0.00000 1.58987 0.00000 0.00000 1.58987 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7415 0.0000 0.7415 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 36.6 :ETA002: ASYMM. ETA = 0.69745 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71687E+00 :EFG003: EFG = 1.12183 *10**21 V / m**2 V20 TOT/SRF= 0.97153 0.64621 V22 TOT/SRF= -0.50233 0.09609 V22M TOT/SRF= 0.23176 0.06438 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.06325 0.23176 0.00000 -1.11413 0.00000 0.00000 0.23176 -0.05858 0.00000 0.00000 -0.00770 0.00000 0.00000 0.00000 1.12183 0.00000 0.00000 1.12183 MAIN DIRECTIONS OF THE EFG 1.0000 0.2196 0.0000 -0.2196 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 12.4 :ETA003: ASYMM. ETA = 0.98628 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.72063E+00 :EFG004: EFG = -1.47696 *10**21 V / m**2 V20 TOT/SRF= 0.45735 0.16426 V22 TOT/SRF= 0.36732 0.28774 V22M TOT/SRF= -0.43404 0.05991 V21 TOT/SRF= 0.76307 0.55181 V21M TOT/SRF= 0.88072 -0.02271 0.10327 -0.43404 0.76307 0.23414 0.00000 0.00000 -0.43404 -0.63137 0.88072 0.00000 -1.47696 0.00000 0.76307 0.88072 0.52810 0.00000 0.00000 1.24282 MAIN DIRECTIONS OF THE EFG 1.0000 0.5964 0.5381 -0.7763 1.0000 0.3453 -0.2700 -0.6662 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 38.8 :ETA004: ASYMM. ETA = 0.68294 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 46.073426198 2.636377561 45.997935986 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 44.258160424 -30.692150381 -31.886935712 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 39.614454877 -13.606712832 -20.878908602 30.793401512 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1685453E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1685453E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5065836E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5065836E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9249254E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9249254E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8584654E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8584654E-03 :DEN : DENSITY INTEGRAL = -29862.39608426 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.93137 -0.93137 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31621 -0.31621 :VZERO:v0,v0c,v0x -1.82688 -0.93137 -0.89552 v5,v5c,v5x -1.82688 -0.93137 -0.89552 :VZERY:v0,v0c,v0x -1.24480 -0.31621 -0.92858 v5,v5c,v5x -1.24480 -0.31621 -0.92858 :VZERX:v0,v0c,v0x -1.85932 -0.95664 -0.90268 v5,v5c,v5x -1.85932 -0.95664 -0.90268 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5360 E(BOTTOM)= -3.830 E(TOP)= -3.243 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= -1.7975 E(BOTTOM)= -2.238 E(TOP)= -1.357 1 2 179 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.190 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6782 E(BOTTOM)= -2.230 E(TOP)= -1.126 4 5 193 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3615 E(BOTTOM)= -1.199 E(TOP)= 0.476 3 4 186 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.371 E(TOP)= -200.000 2 -1 99 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6064 E(BOTTOM)= -1.535 E(TOP)= 0.322 1 2 192 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6043 E(BOTTOM)= -1.532 E(TOP)= 0.324 1 2 195 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4805093 -3.4801874 -3.4798961 -3.4795908 -1.7487169 :EIG00006: -1.7483917 -1.7443655 -1.7440867 -1.7437137 -1.7431586 :EIG00011: -1.7410456 -1.7389456 -1.7377025 -1.7346598 -1.7341972 :EIG00016: -1.7325717 -1.6464861 -1.6407780 -1.6387343 -1.6356910 :EIG00021: -0.7221610 -0.6797974 -0.6746908 -0.6606334 -0.6584668 :EIG00026: -0.6535423 -0.6375219 -0.6353790 -0.6228391 -0.6198114 :EIG00031: -0.6065804 -0.6055082 -0.4535358 -0.4522606 -0.4488115 :EIG00036: -0.4455407 -0.4332041 -0.4269926 -0.4248560 -0.4226388 :EIG00041: -0.4208897 -0.3943570 -0.3746441 -0.3722843 0.2620045 :EIG00046: 0.2648193 0.2746682 0.2852684 0.3209918 0.3215235 :EIG00051: 0.3254102 0.3514899 0.3536705 0.3576813 0.3608488 :EIG00056: 0.3636707 0.3731243 0.3785158 0.3847993 0.3897681 :EIG00061: 0.3931249 0.3964857 0.4065578 0.4229946 0.4440824 :EIG00066: 0.4472463 0.4523409 0.4652177 0.4700001 0.4732192 :EIG00071: 0.4895570 0.5020380 0.5059518 0.5099215 0.5152800 :EIG00076: 0.5198659 0.5311969 0.5410245 0.5448069 0.5493581 :EIG00081: 0.7654967 0.7724893 0.7780139 0.7936251 0.8533865 :EIG00086: 0.8597849 0.8751461 0.8819104 0.8920154 0.8938881 :EIG00091: 0.8955276 0.8976159 0.9046559 0.9058569 0.9114110 :EIG00096: 0.9165757 0.9179152 0.9217282 0.9246338 0.9269812 :EIG00101: 0.9276654 0.9281411 0.9292773 0.9306897 0.9327269 :EIG00106: 0.9358967 0.9370168 0.9383019 0.9392120 0.9411316 :EIG00111: 0.9416754 0.9420708 0.9446422 0.9463297 0.9472964 :EIG00116: 0.9483818 0.9493820 0.9504582 0.9524677 0.9539390 :EIG00121: 0.9618760 0.9703550 0.9761986 0.9790067 0.9824299 :EIG00126: 0.9949126 1.0013413 1.0053728 1.0123286 1.0280935 :EIG00131: 1.0642019 1.0740847 1.0770297 1.0869410 1.0908765 :EIG00136: 1.0982962 1.1129035 1.1203042 1.1410485 1.1723067 :EIG00141: 1.1787124 1.1814759 1.1864680 1.1885932 1.1938827 :EIG00146: 1.2029905 1.2161934 1.2208048 1.2239454 1.3627211 :EIG00151: 1.4361368 1.4373169 1.4957138 1.5272288 1.5666314 :EIG00156: 1.6602081 1.6665178 1.6942149 1.6990312 1.6997086 :EIG00161: 1.7084855 1.7146704 1.7315842 1.7573058 1.7773229 :EIG00166: 1.7848647 1.7883152 1.7913203 1.8023656 1.8293624 :EIG00171: 1.8404618 1.8634502 1.8746332 1.8885754 1.9164752 :EIG00176: 1.9349548 1.9513894 1.9578256 1.9696444 1.9930589 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.522156 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0714 5.9466 1.4588 0.0373 1.9812 1.9825 1.9829 0.2739 0.2915 0.3540 0.3000 0.2393 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9862 -3.4489 5.7808 -1.7244 0.0504 -0.5971 0.0056 -0.5883 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: 0.0852 0.3573 0.1658 0.3667 1.4084 0.6018 0.0317 0.3983 QXX QXY QYY QZZ UP TO R :VZZ001: -0.33811 0.83399 -0.53211 0.87022 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.690748 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9263 5.2176 0.3633 0.1758 1.7417 1.7379 1.7381 0.0615 0.0801 0.0648 0.0756 0.0813 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8811 -1.6327 4.9390 -0.4442 0.0141 -0.6075 0.0047 -0.6029 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: 0.0452 0.4471 0.2787 0.4536 0.3492 0.4365 0.1711 0.4929 QXX QXY QYY QZZ UP TO R :VZZ002: -3.60151 -9.29328 2.00406 1.59744 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.722495 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7061 3.9938 0.0174 0.0039 1.3375 1.3205 1.3358 0.0051 0.0025 0.0014 0.0039 0.0046 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: 1.6921 -0.6273 0.0433 -0.8013 0.0065 -1.2711 0.0018 -1.5326 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: 0.0139 0.3954 3.9505 0.4060 0.0109 0.6021 0.0021 0.5425 QXX QXY QYY QZZ UP TO R :VZZ003: -0.76357 0.15856 0.46277 0.30080 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.718271 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7053 3.9915 0.0166 0.0038 1.3338 1.3290 1.3287 0.0034 0.0027 0.0032 0.0040 0.0033 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: 1.6913 -0.6258 0.0401 -0.8141 0.0061 -1.2948 0.0017 -1.5578 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: 0.0140 0.3913 3.9514 0.4085 0.0105 0.5972 0.0020 0.5386 QXX QXY QYY QZZ UP TO R :VZZ004: -0.10630 -0.50621 -0.21338 0.31968 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 163.791295 :SUM : SUM OF EIGENVALUES = -75.658250940 :XSUM : SUM OF EIGENVALUES = -107.113443837 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.34019081936 Phidc= 5.18503830178 Eimp-TrlogGimp= 1.01513987743 Tr(Sigma*G)/2-Phidc= -3.84484748242 = 8.38301424612 sum_i Sigma_oo(i)*n(i)/2= 4.30379695862 *n/2= 4.34662499505 :EORB -1.1303644099 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.653302337 Ry :2S 001: 2S -38.344426317 Ry :2PP001: 2P* -31.812631197 Ry :2P 001: 2P -31.388568400 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 43.074645522 -3.781595378 -42.908328134 0.000000000 :1S 002: 1S -2844.601506483 Ry :2S 002: 2S -451.585821250 Ry :2PP002: 2P* -425.800189830 Ry :2P 002: 2P -395.434820325 Ry :3S 002: 3S -95.589326104 Ry :3PP002: 3P* -84.723425622 Ry :3P 002: 3P -78.804883329 Ry :3DD002: 3D* -59.783268389 Ry :3D 002: 3D -58.517086580 Ry :4S 002: 4S -18.294742677 Ry :4PP002: 4P* -14.297970384 Ry :4P 002: 4P -13.040237239 Ry :4DD002: 4D* -6.491913397 Ry :4D 002: 4D -6.273804479 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.379176576 11.197888607 24.984527226 0.000000000 :1S 003: 1S -36.462369171 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.407483892 6.621363144 7.572505554 -15.415906492 :1S 004: 1S -36.462071156 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99837870 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.712478 0.000000 8473.899305 8571.611784 :RTO002: 2 490.639658 0.000000 537553.495502 538044.135160 :RTO003: 3 15.000305 0.000000 304.061843 319.062147 :RTO004: 4 14.993112 0.000000 304.063405 319.056518 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3036872 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5221556 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6891271 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7224951 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7182713 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 411.78497 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.5182653 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5218549 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6895802 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7224560 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7182713 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007629 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006376 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002038 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002036 :DIS : CHARGE DISTANCE ( 0.0007629 for atom 1 spin 1) 0.0004023 :BIG check (qbig,qrms,qtot) 0.254D-03 0.334D-03 0.402D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.080362088140137E-008 20 :PLANE: INTERSTITIAL TOTAL 56.04695 DISTAN 0.371D-02 % :CHARG: CLM CHARGE TOTAL 1.27457 DISTAN 0.927D-02 % :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.204D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Bounds 0.400D+00 0.200D+00 0.154D+00 0.154D+00 :DIRM : MEMORY 7/8 RESCALE 2.043 RED 0.332 PRED 0.412 NEXT 0.650 :INFO : DMIXM and Projections 0.154D+00 0.650D+00 :DIRP : |BROYD|= 0.581D-02 |PRATT|= 0.133D-02 ANGLE= 9.2 DEGREES :DIRB : |BROYD|= 0.932D-02 |PRATT|= 0.198D-02 ANGLE= 21.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.154 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.5194248 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5218935 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6891731 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7224810 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7182981 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.98397176 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 3.295 -1.145 3.090 0.000 partial forces :FOR003: 3.ATOM 20.680 -19.494 -6.902 0.000 partial forces :FOR004: 4.ATOM 21.502 -6.985 -13.306 15.377 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 3.090 0.000 -1.145 partial forces :FCA003: 3.ATOM -6.902 0.000 -19.494 partial forces :FCA004: 4.ATOM -6.985 -13.306 15.377 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 3.089607852 0.000000000 -1.145217817 partial forces :FGL003: 3.ATOM -6.902408486 0.000000000 -19.494261774 partial forces :FGL004: 4.ATOM -6.985349688 -13.306403048 15.377495020 partial forces ------- LaTiO3.scf0 -------- --------- :ITE022: 22. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23971E+00 :EFG001: EFG = -1.26894 *10**21 V / m**2 V20 TOT/SRF= 0.76595 0.01629 V22 TOT/SRF= 0.09171 -0.00369 V22M TOT/SRF= 0.81390 -0.00182 V21 TOT/SRF= -0.13689 0.00188 V21M TOT/SRF= 0.04992 -0.00376 -0.35051 0.81390 -0.13689 -1.26894 0.00000 0.00000 0.81390 -0.53394 0.04992 0.00000 0.36784 0.00000 -0.13689 0.04992 0.88444 0.00000 0.00000 0.90110 MAIN DIRECTIONS OF THE EFG -0.8981 1.0000 -0.1374 1.0000 0.9123 -0.0432 -0.0803 0.1768 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 131.7 :ETA001: ASYMM. ETA = 0.42024 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26429E+00 :EFG002: EFG = -10.52291 *10**21 V / m**2 V20 TOT/SRF= 1.38356 0.00359 V22 TOT/SRF= -2.81341 -0.00941 V22M TOT/SRF= -9.30823 -0.02900 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.61222 -9.30823 0.00000 -10.52291 0.00000 0.00000 -9.30823 2.01461 0.00000 0.00000 8.92531 0.00000 0.00000 0.00000 1.59760 0.00000 0.00000 1.59760 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7424 0.0000 0.7424 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 36.6 :ETA002: ASYMM. ETA = 0.69636 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71702E+00 :EFG003: EFG = 1.14816 *10**21 V / m**2 V20 TOT/SRF= 0.99434 0.64614 V22 TOT/SRF= -0.49890 0.09606 V22M TOT/SRF= 0.23144 0.06438 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.07298 0.23144 0.00000 -1.12405 0.00000 0.00000 0.23144 -0.07518 0.00000 0.00000 -0.02411 0.00000 0.00000 0.00000 1.14816 0.00000 0.00000 1.14816 MAIN DIRECTIONS OF THE EFG 1.0000 0.2207 0.0000 -0.2207 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 12.4 :ETA003: ASYMM. ETA = 0.95800 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.72080E+00 :EFG004: EFG = -1.49033 *10**21 V / m**2 V20 TOT/SRF= 0.46284 0.16432 V22 TOT/SRF= 0.37907 0.28759 V22M TOT/SRF= -0.43393 0.05995 V21 TOT/SRF= 0.78335 0.55172 V21M TOT/SRF= 0.87998 -0.02273 0.11184 -0.43393 0.78335 0.22709 0.00000 0.00000 -0.43393 -0.64629 0.87998 0.00000 -1.49033 0.00000 0.78335 0.87998 0.53444 0.00000 0.00000 1.26324 MAIN DIRECTIONS OF THE EFG 1.0000 0.5961 0.5541 -0.7889 1.0000 0.3349 -0.2899 -0.6652 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 39.1 :ETA004: ASYMM. ETA = 0.69524 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 42.216033896 1.431642701 42.191751766 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 43.194502892 -29.087112426 -31.932819650 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 37.941404522 -13.028822345 -19.663225397 29.717966492 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1687410E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1687410E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5069193E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5069193E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9218786E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9218786E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8556401E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8556401E-03 :DEN : DENSITY INTEGRAL = -29862.38707424 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.93152 -0.93152 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31620 -0.31620 :VZERO:v0,v0c,v0x -1.82702 -0.93152 -0.89551 v5,v5c,v5x -1.82702 -0.93152 -0.89551 :VZERY:v0,v0c,v0x -1.24488 -0.31620 -0.92868 v5,v5c,v5x -1.24488 -0.31620 -0.92868 :VZERX:v0,v0c,v0x -1.85944 -0.95678 -0.90266 v5,v5c,v5x -1.85944 -0.95678 -0.90266 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5360 E(BOTTOM)= -3.830 E(TOP)= -3.242 2 3 169 LOCAL ORBITAL :E1_0001: E( 1)= -1.7975 E(BOTTOM)= -2.238 E(TOP)= -1.357 1 2 176 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.190 E(TOP)= -200.000 0 -1 104 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6782 E(BOTTOM)= -2.230 E(TOP)= -1.126 4 5 192 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3615 E(BOTTOM)= -1.199 E(TOP)= 0.476 3 4 190 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.371 E(TOP)= -200.000 2 -1 99 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6063 E(BOTTOM)= -1.535 E(TOP)= 0.322 1 2 187 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6042 E(BOTTOM)= -1.532 E(TOP)= 0.324 1 2 198 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4804903 -3.4801685 -3.4798772 -3.4795720 -1.7486602 :EIG00006: -1.7483349 -1.7443233 -1.7440641 -1.7436589 -1.7431244 :EIG00011: -1.7410300 -1.7389262 -1.7376925 -1.7346448 -1.7341906 :EIG00016: -1.7325629 -1.6465157 -1.6408083 -1.6387655 -1.6357227 :EIG00021: -0.7220847 -0.6797125 -0.6746175 -0.6605632 -0.6583973 :EIG00026: -0.6534723 -0.6374440 -0.6352977 -0.6227609 -0.6197312 :EIG00031: -0.6064954 -0.6054215 -0.4535265 -0.4522610 -0.4488105 :EIG00036: -0.4455460 -0.4332108 -0.4269876 -0.4248513 -0.4226363 :EIG00041: -0.4208881 -0.3943490 -0.3746307 -0.3722716 0.2621050 :EIG00046: 0.2649133 0.2747628 0.2853505 0.3210678 0.3216018 :EIG00051: 0.3254881 0.3515745 0.3537575 0.3577735 0.3609316 :EIG00056: 0.3637541 0.3732037 0.3786045 0.3848863 0.3898543 :EIG00061: 0.3932094 0.3965678 0.4066437 0.4230795 0.4441659 :EIG00066: 0.4473271 0.4524224 0.4652992 0.4700788 0.4733013 :EIG00071: 0.4896362 0.5021162 0.5060302 0.5100017 0.5153612 :EIG00076: 0.5199463 0.5312739 0.5411023 0.5448868 0.5494425 :EIG00081: 0.7655724 0.7725887 0.7781057 0.7937023 0.8534587 :EIG00086: 0.8598220 0.8751863 0.8819744 0.8920556 0.8938917 :EIG00091: 0.8955579 0.8976375 0.9046546 0.9058656 0.9113863 :EIG00096: 0.9165576 0.9178987 0.9216928 0.9245952 0.9269598 :EIG00101: 0.9276364 0.9281197 0.9292450 0.9306605 0.9326877 :EIG00106: 0.9358730 0.9370033 0.9382770 0.9391847 0.9411010 :EIG00111: 0.9416446 0.9420358 0.9446091 0.9463149 0.9472656 :EIG00116: 0.9483486 0.9493575 0.9504187 0.9524323 0.9539393 :EIG00121: 0.9618702 0.9703697 0.9762512 0.9790508 0.9824755 :EIG00126: 0.9949533 1.0013769 1.0054280 1.0123674 1.0281247 :EIG00131: 1.0642728 1.0741201 1.0770808 1.0869863 1.0909141 :EIG00136: 1.0983348 1.1129414 1.1203414 1.1410815 1.1723389 :EIG00141: 1.1787404 1.1815185 1.1865096 1.1886330 1.1939231 :EIG00146: 1.2030254 1.2162226 1.2208340 1.2239716 1.3627979 :EIG00151: 1.4362171 1.4373959 1.4957902 1.5273217 1.5667146 :EIG00156: 1.6602628 1.6665794 1.6943130 1.6991338 1.6998029 :EIG00161: 1.7085975 1.7147574 1.7316734 1.7574246 1.7774582 :EIG00166: 1.7849752 1.7884252 1.7914214 1.8024929 1.8294800 :EIG00171: 1.8405769 1.8635350 1.8747202 1.8886598 1.9165795 :EIG00176: 1.9350460 1.9514981 1.9579356 1.9697480 1.9931620 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.521565 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0714 5.9465 1.4583 0.0373 1.9812 1.9825 1.9829 0.2738 0.2915 0.3539 0.3000 0.2391 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9862 -3.4489 5.7807 -1.7244 0.0504 -0.5970 0.0056 -0.5882 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: 0.0852 0.3574 0.1658 0.3668 1.4079 0.6018 0.0317 0.3984 QXX QXY QYY QZZ UP TO R :VZZ001: -0.33902 0.83338 -0.53260 0.87162 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.690928 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9263 5.2178 0.3633 0.1758 1.7417 1.7379 1.7381 0.0615 0.0801 0.0648 0.0756 0.0813 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8812 -1.6327 4.9391 -0.4442 0.0141 -0.6074 0.0047 -0.6028 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: 0.0452 0.4472 0.2786 0.4537 0.3493 0.4366 0.1711 0.4928 QXX QXY QYY QZZ UP TO R :VZZ002: -3.60020 -9.29397 2.00378 1.59643 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.722435 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7060 3.9937 0.0174 0.0039 1.3375 1.3204 1.3358 0.0051 0.0025 0.0014 0.0039 0.0046 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: 1.6921 -0.6273 0.0433 -0.8013 0.0065 -1.2711 0.0018 -1.5326 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: 0.0139 0.3954 3.9505 0.4061 0.0109 0.6020 0.0021 0.5425 QXX QXY QYY QZZ UP TO R :VZZ003: -0.76317 0.15860 0.46397 0.29920 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.718209 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7053 3.9914 0.0166 0.0038 1.3338 1.3290 1.3286 0.0034 0.0027 0.0032 0.0040 0.0033 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: 1.6913 -0.6257 0.0401 -0.8141 0.0061 -1.2947 0.0017 -1.5578 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: 0.0140 0.3914 3.9514 0.4085 0.0104 0.5972 0.0020 0.5386 QXX QXY QYY QZZ UP TO R :VZZ004: -0.10658 -0.50633 -0.21269 0.31927 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 163.787426 :SUM : SUM OF EIGENVALUES = -75.652607736 :XSUM : SUM OF EIGENVALUES = -107.098215695 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.34019081936 Phidc= 5.18503830178 Eimp-TrlogGimp= 1.01513987743 Tr(Sigma*G)/2-Phidc= -3.84484748242 = 8.38301424612 sum_i Sigma_oo(i)*n(i)/2= 4.30379695862 *n/2= 4.34662499505 :EORB -1.1303644099 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.653909200 Ry :2S 001: 2S -38.344721128 Ry :2PP001: 2P* -31.812964401 Ry :2P 001: 2P -31.388898911 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 39.784320786 -2.654526764 -39.695663089 0.000000000 :1S 002: 1S -2844.601466247 Ry :2S 002: 2S -451.585794588 Ry :2PP002: 2P* -425.800160801 Ry :2P 002: 2P -395.434792198 Ry :3S 002: 3S -95.589326611 Ry :3PP002: 3P* -84.723424575 Ry :3P 002: 3P -78.804884140 Ry :3DD002: 3D* -59.783264655 Ry :3D 002: 3D -58.517083430 Ry :4S 002: 4S -18.294790944 Ry :4PP002: 4P* -14.298019081 Ry :4P 002: 4P -13.040287167 Ry :4DD002: 4D* -6.491964115 Ry :4D 002: 4D -6.273855487 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.309087517 10.923027592 25.029457231 0.000000000 :1S 003: 1S -36.462384381 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.205006859 6.509719276 7.398239679 -15.307249241 :1S 004: 1S -36.462109673 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99837876 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.713746 0.000000 8473.903936 8571.617682 :RTO002: 2 490.653070 0.000000 537553.487860 538044.140929 :RTO003: 3 15.000347 0.000000 304.061969 319.062316 :RTO004: 4 14.993092 0.000000 304.063569 319.056661 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3020035 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5215647 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6893068 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7224347 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7182091 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 411.78090 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.5194248 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5218935 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6891731 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7224810 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7182981 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006329 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004623 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003122 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003025 :DIS : CHARGE DISTANCE ( 0.0006329 for atom 1 spin 1) 0.0004025 :BIG check (qbig,qrms,qtot) 0.211D-03 0.299D-03 0.402D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.733892770205776E-009 20 :PLANE: INTERSTITIAL TOTAL 56.06065 DISTAN 0.218D-02 % :CHARG: CLM CHARGE TOTAL 1.27457 DISTAN 0.570D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.196D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Bounds 0.255D+00 0.200D+00 0.228D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.964 RED 0.603 PRED 0.650 NEXT 0.440 :INFO : DMIXM and Projections 0.200D+00 0.440D+00 :DIRP : |BROYD|= 0.331D-02 |PRATT|= 0.981D-03 ANGLE= 3.6 DEGREES :DIRB : |BROYD|= 0.481D-02 |PRATT|= 0.153D-02 ANGLE= 9.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.5205670 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5217152 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6892410 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7224371 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7182325 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.98748979 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 2.780 -1.223 2.496 0.000 partial forces :FOR003: 3.ATOM 19.432 -18.164 -6.903 0.000 partial forces :FOR004: 4.ATOM 20.015 -6.519 -12.265 14.411 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 2.496 0.000 -1.223 partial forces :FCA003: 3.ATOM -6.903 0.000 -18.164 partial forces :FCA004: 4.ATOM -6.519 -12.265 14.411 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 2.496088677 0.000000000 -1.222884063 partial forces :FGL003: 3.ATOM -6.903362419 0.000000000 -18.164084834 partial forces :FGL004: 4.ATOM -6.519103069 -12.264985718 14.410717251 partial forces ------- LaTiO3.scf0 -------- --------- :ITE023: 23. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23972E+00 :EFG001: EFG = -1.26088 *10**21 V / m**2 V20 TOT/SRF= 0.75708 0.01623 V22 TOT/SRF= 0.09367 -0.00365 V22M TOT/SRF= 0.81028 -0.00188 V21 TOT/SRF= -0.13942 0.00188 V21M TOT/SRF= 0.05183 -0.00374 -0.34343 0.81028 -0.13942 -1.26088 0.00000 0.00000 0.81028 -0.53077 0.05183 0.00000 0.36918 0.00000 -0.13942 0.05183 0.87420 0.00000 0.00000 0.89170 MAIN DIRECTIONS OF THE EFG -0.8958 1.0000 -0.1421 1.0000 0.9109 -0.0445 -0.0828 0.1826 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 131.6 :ETA001: ASYMM. ETA = 0.41441 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26437E+00 :EFG002: EFG = -10.52371 *10**21 V / m**2 V20 TOT/SRF= 1.38365 0.00360 V22 TOT/SRF= -2.80819 -0.00941 V22M TOT/SRF= -9.31058 -0.02901 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.60704 -9.31058 0.00000 -10.52371 0.00000 0.00000 -9.31058 2.00934 0.00000 0.00000 8.92601 0.00000 0.00000 0.00000 1.59770 0.00000 0.00000 1.59770 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7429 0.0000 0.7429 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 36.6 :ETA002: ASYMM. ETA = 0.69636 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71708E+00 :EFG003: EFG = 1.14734 *10**21 V / m**2 V20 TOT/SRF= 0.99363 0.64608 V22 TOT/SRF= -0.49917 0.09600 V22M TOT/SRF= 0.23140 0.06440 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.07284 0.23140 0.00000 -1.12386 0.00000 0.00000 0.23140 -0.07450 0.00000 0.00000 -0.02348 0.00000 0.00000 0.00000 1.14734 0.00000 0.00000 1.14734 MAIN DIRECTIONS OF THE EFG 1.0000 0.2205 0.0000 -0.2205 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 12.4 :ETA003: ASYMM. ETA = 0.95907 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.72085E+00 :EFG004: EFG = -1.49072 *10**21 V / m**2 V20 TOT/SRF= 0.46225 0.16432 V22 TOT/SRF= 0.37965 0.28754 V22M TOT/SRF= -0.43416 0.05993 V21 TOT/SRF= 0.78330 0.55165 V21M TOT/SRF= 0.88016 -0.02268 0.11277 -0.43416 0.78330 0.22779 0.00000 0.00000 -0.43416 -0.64653 0.88016 0.00000 -1.49072 0.00000 0.78330 0.88016 0.53376 0.00000 0.00000 1.26293 MAIN DIRECTIONS OF THE EFG 1.0000 0.5957 0.5546 -0.7890 1.0000 0.3348 -0.2905 -0.6653 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 39.1 :ETA004: ASYMM. ETA = 0.69439 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 47.629565135 1.374939768 47.609715558 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 43.394890288 -29.269386477 -32.037782670 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 38.347969749 -13.085610962 -19.944597047 30.025765906 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1688193E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1688193E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5070187E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5070187E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9211302E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9211302E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8550508E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8550508E-03 :DEN : DENSITY INTEGRAL = -29862.46067588 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.93160 -0.93160 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31628 -0.31628 :VZERO:v0,v0c,v0x -1.82712 -0.93160 -0.89552 v5,v5c,v5x -1.82712 -0.93160 -0.89552 :VZERY:v0,v0c,v0x -1.24501 -0.31628 -0.92873 v5,v5c,v5x -1.24501 -0.31628 -0.92873 :VZERX:v0,v0c,v0x -1.85953 -0.95686 -0.90267 v5,v5c,v5x -1.85953 -0.95686 -0.90267 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5361 E(BOTTOM)= -3.830 E(TOP)= -3.243 2 3 184 LOCAL ORBITAL :E1_0001: E( 1)= -1.7976 E(BOTTOM)= -2.238 E(TOP)= -1.357 1 2 176 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.190 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6780 E(BOTTOM)= -2.230 E(TOP)= -1.126 4 5 182 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3613 E(BOTTOM)= -1.199 E(TOP)= 0.476 3 4 193 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.371 E(TOP)= -200.000 2 -1 100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6062 E(BOTTOM)= -1.535 E(TOP)= 0.322 1 2 194 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6041 E(BOTTOM)= -1.532 E(TOP)= 0.324 1 2 190 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4805905 -3.4802687 -3.4799775 -3.4796723 -1.7487293 :EIG00006: -1.7484046 -1.7444026 -1.7441501 -1.7437308 -1.7432046 :EIG00011: -1.7411224 -1.7390166 -1.7377970 -1.7347468 -1.7342952 :EIG00016: -1.7326693 -1.6463325 -1.6406286 -1.6385804 -1.6355371 :EIG00021: -0.7220137 -0.6796480 -0.6745445 -0.6604899 -0.6583212 :EIG00026: -0.6534005 -0.6373792 -0.6352355 -0.6226949 -0.6196679 :EIG00031: -0.6064362 -0.6053674 -0.4533842 -0.4521131 -0.4486592 :EIG00036: -0.4453905 -0.4330516 -0.4268380 -0.4247023 -0.4224838 :EIG00041: -0.4207391 -0.3942110 -0.3744932 -0.3721324 0.2621597 :EIG00046: 0.2649652 0.2748106 0.2854000 0.3211026 0.3216328 :EIG00051: 0.3255180 0.3516337 0.3538151 0.3578309 0.3609892 :EIG00056: 0.3638146 0.3732620 0.3786544 0.3849378 0.3899140 :EIG00061: 0.3932702 0.3966254 0.4067063 0.4231376 0.4442259 :EIG00066: 0.4473898 0.4524858 0.4653591 0.4701523 0.4733597 :EIG00071: 0.4897011 0.5021783 0.5060954 0.5100599 0.5154186 :EIG00076: 0.5200038 0.5313382 0.5411654 0.5449485 0.5495033 :EIG00081: 0.7655561 0.7725770 0.7780860 0.7936746 0.8534652 :EIG00086: 0.8598246 0.8751990 0.8819859 0.8920866 0.8940288 :EIG00091: 0.8956184 0.8977309 0.9048013 0.9060196 0.9116268 :EIG00096: 0.9167806 0.9181124 0.9219332 0.9248464 0.9271904 :EIG00101: 0.9278626 0.9283245 0.9294827 0.9308968 0.9329276 :EIG00106: 0.9361028 0.9371891 0.9385119 0.9394203 0.9413286 :EIG00111: 0.9418755 0.9422880 0.9448528 0.9465133 0.9474953 :EIG00116: 0.9485678 0.9495489 0.9506620 0.9526695 0.9540420 :EIG00121: 0.9620529 0.9704670 0.9762237 0.9790801 0.9824752 :EIG00126: 0.9950077 1.0015107 1.0055248 1.0123979 1.0282433 :EIG00131: 1.0643725 1.0742351 1.0770500 1.0871038 1.0909925 :EIG00136: 1.0984287 1.1130226 1.1204134 1.1411580 1.1724506 :EIG00141: 1.1788654 1.1814965 1.1865012 1.1886704 1.1939762 :EIG00146: 1.2031355 1.2163341 1.2209455 1.2240928 1.3628831 :EIG00151: 1.4363139 1.4374930 1.4958856 1.5274077 1.5668007 :EIG00156: 1.6603525 1.6666660 1.6943953 1.6992015 1.6998771 :EIG00161: 1.7086811 1.7148364 1.7317699 1.7575055 1.7775427 :EIG00166: 1.7850590 1.7885050 1.7915033 1.8025619 1.8295607 :EIG00171: 1.8406449 1.8636143 1.8748083 1.8887488 1.9166519 :EIG00176: 1.9351185 1.9515620 1.9580061 1.9698123 1.9932272 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.522043 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0714 5.9466 1.4587 0.0373 1.9812 1.9825 1.9829 0.2738 0.2916 0.3540 0.3001 0.2392 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9862 -3.4490 5.7808 -1.7245 0.0504 -0.5970 0.0056 -0.5882 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: 0.0852 0.3574 0.1658 0.3669 1.4083 0.6018 0.0317 0.3985 QXX QXY QYY QZZ UP TO R :VZZ001: -0.34053 0.83371 -0.53341 0.87394 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.690518 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9263 5.2177 0.3632 0.1756 1.7417 1.7379 1.7381 0.0615 0.0800 0.0648 0.0756 0.0813 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8811 -1.6325 4.9390 -0.4440 0.0141 -0.6074 0.0047 -0.6027 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: 0.0452 0.4472 0.2787 0.4538 0.3492 0.4366 0.1709 0.4926 QXX QXY QYY QZZ UP TO R :VZZ002: -3.60075 -9.29312 2.00342 1.59734 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.722364 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7060 3.9937 0.0174 0.0039 1.3375 1.3204 1.3357 0.0051 0.0025 0.0014 0.0039 0.0046 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: 1.6921 -0.6272 0.0433 -0.8011 0.0065 -1.2710 0.0018 -1.5325 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: 0.0139 0.3955 3.9504 0.4061 0.0109 0.6020 0.0021 0.5425 QXX QXY QYY QZZ UP TO R :VZZ003: -0.76472 0.15853 0.46167 0.30306 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.718199 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7053 3.9914 0.0166 0.0038 1.3338 1.3290 1.3286 0.0034 0.0027 0.0032 0.0040 0.0033 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: 1.6913 -0.6257 0.0401 -0.8139 0.0061 -1.2946 0.0017 -1.5578 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: 0.0140 0.3915 3.9514 0.4086 0.0104 0.5972 0.0020 0.5386 QXX QXY QYY QZZ UP TO R :VZZ004: -0.10570 -0.50609 -0.21474 0.32044 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 163.787303 :SUM : SUM OF EIGENVALUES = -75.645023226 :XSUM : SUM OF EIGENVALUES = -107.086574159 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.34019081936 Phidc= 5.18503830178 Eimp-TrlogGimp= 1.01513987743 Tr(Sigma*G)/2-Phidc= -3.84484748242 = 8.38301424612 sum_i Sigma_oo(i)*n(i)/2= 4.30379695862 *n/2= 4.34662499505 :EORB -1.1303644099 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.653972431 Ry :2S 001: 2S -38.344876106 Ry :2PP001: 2P* -31.813110947 Ry :2P 001: 2P -31.389045994 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 44.684808961 -2.621709349 -44.607833303 0.000000000 :1S 002: 1S -2844.601077540 Ry :2S 002: 2S -451.585404192 Ry :2PP002: 2P* -425.799771509 Ry :2P 002: 2P -395.434402574 Ry :3S 002: 3S -95.588931313 Ry :3PP002: 3P* -84.723029220 Ry :3P 002: 3P -78.804489389 Ry :3DD002: 3D* -59.782869587 Ry :3D 002: 3D -58.516688440 Ry :4S 002: 4S -18.294450544 Ry :4PP002: 4P* -14.297682722 Ry :4P 002: 4P -13.039955848 Ry :4DD002: 4D* -6.491644714 Ry :4D 002: 4D -6.273537901 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.421544378 11.116156838 25.067352337 0.000000000 :1S 003: 1S -36.462222375 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.464425755 6.575755373 7.582920479 -15.498186241 :1S 004: 1S -36.461976162 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99837857 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.715041 0.000000 8473.902865 8571.617906 :RTO002: 2 490.637302 0.000000 537553.479264 538044.116566 :RTO003: 3 15.000028 0.000000 304.061744 319.061772 :RTO004: 4 14.993032 0.000000 304.063353 319.056385 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3019843 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5220428 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6888967 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7223637 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7181986 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 411.78079 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.5205670 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5217152 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6892410 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7224371 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7182325 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004786 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003502 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000896 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001211 :DIS : CHARGE DISTANCE ( 0.0004786 for atom 1 spin 1) 0.0002321 :BIG check (qbig,qrms,qtot) 0.160D-03 0.197D-03 0.232D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.819596284299037E-010 20 :PLANE: INTERSTITIAL TOTAL 56.07020 DISTAN 0.599D-03 % :CHARG: CLM CHARGE TOTAL 1.27457 DISTAN 0.348D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.196D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Bounds 0.399D+00 0.200D+00 0.132D+00 0.132D+00 :DIRM : MEMORY 8/8 RESCALE 1.962 RED 0.501 PRED 0.440 NEXT 0.758 :INFO : DMIXM and Projections 0.132D+00 0.758D+00 :DIRP : |BROYD|= 0.549D-03 |PRATT|= 0.178D-03 ANGLE= 21.0 DEGREES :DIRB : |BROYD|= 0.790D-03 |PRATT|= 0.504D-03 ANGLE= 47.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.132 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.5206669 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5217348 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6891891 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7224380 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7182357 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.98787518 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 3.250 -1.247 3.002 0.000 partial forces :FOR003: 3.ATOM 19.445 -18.153 -6.970 0.000 partial forces :FOR004: 4.ATOM 20.155 -6.510 -12.362 14.528 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 3.002 0.000 -1.247 partial forces :FCA003: 3.ATOM -6.970 0.000 -18.153 partial forces :FCA004: 4.ATOM -6.510 -12.362 14.528 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 3.001882255 0.000000000 -1.246769581 partial forces :FGL003: 3.ATOM -6.970430333 0.000000000 -18.153229639 partial forces :FGL004: 4.ATOM -6.509855589 -12.361676568 14.527579665 partial forces ------- LaTiO3.scf0 -------- --------- :ITE024: 24. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23974E+00 :EFG001: EFG = -1.25999 *10**21 V / m**2 V20 TOT/SRF= 0.75620 0.01623 V22 TOT/SRF= 0.09386 -0.00365 V22M TOT/SRF= 0.80983 -0.00189 V21 TOT/SRF= -0.13973 0.00188 V21M TOT/SRF= 0.05197 -0.00374 -0.34274 0.80983 -0.13973 -1.25999 0.00000 0.00000 0.80983 -0.53045 0.05197 0.00000 0.36920 0.00000 -0.13973 0.05197 0.87319 0.00000 0.00000 0.89079 MAIN DIRECTIONS OF THE EFG -0.8955 1.0000 -0.1426 1.0000 0.9108 -0.0447 -0.0830 0.1833 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 131.6 :ETA001: ASYMM. ETA = 0.41397 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26437E+00 :EFG002: EFG = -10.52444 *10**21 V / m**2 V20 TOT/SRF= 1.38394 0.00360 V22 TOT/SRF= -2.80747 -0.00941 V22M TOT/SRF= -9.31139 -0.02901 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.60649 -9.31139 0.00000 -10.52444 0.00000 0.00000 -9.31139 2.00846 0.00000 0.00000 8.92641 0.00000 0.00000 0.00000 1.59803 0.00000 0.00000 1.59803 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7430 0.0000 0.7430 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 36.6 :ETA002: ASYMM. ETA = 0.69632 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71710E+00 :EFG003: EFG = 1.14894 *10**21 V / m**2 V20 TOT/SRF= 0.99501 0.64606 V22 TOT/SRF= -0.49897 0.09600 V22M TOT/SRF= 0.23137 0.06440 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.07344 0.23137 0.00000 -1.12447 0.00000 0.00000 0.23137 -0.07550 0.00000 0.00000 -0.02447 0.00000 0.00000 0.00000 1.14894 0.00000 0.00000 1.14894 MAIN DIRECTIONS OF THE EFG 1.0000 0.2206 0.0000 -0.2206 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 12.4 :ETA003: ASYMM. ETA = 0.95741 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.72087E+00 :EFG004: EFG = -1.49155 *10**21 V / m**2 V20 TOT/SRF= 0.46257 0.16431 V22 TOT/SRF= 0.38040 0.28753 V22M TOT/SRF= -0.43414 0.05993 V21 TOT/SRF= 0.78456 0.55162 V21M TOT/SRF= 0.88013 -0.02268 0.11334 -0.43414 0.78456 0.22734 0.00000 0.00000 -0.43414 -0.64747 0.88013 0.00000 -1.49155 0.00000 0.78456 0.88013 0.53413 0.00000 0.00000 1.26421 MAIN DIRECTIONS OF THE EFG 1.0000 0.5957 0.5556 -0.7897 1.0000 0.3342 -0.2917 -0.6652 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 39.2 :ETA004: ASYMM. ETA = 0.69516 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 47.845889940 1.334531756 47.827274741 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 43.384571871 -29.246278698 -32.044910029 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 38.337282648 -13.071687390 -19.933775650 30.025369572 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1688361E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1688361E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5070517E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5070517E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9209366E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9209366E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8548746E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8548746E-03 :DEN : DENSITY INTEGRAL = -29862.46221706 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.93161 -0.93161 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31628 -0.31628 :VZERO:v0,v0c,v0x -1.82713 -0.93161 -0.89552 v5,v5c,v5x -1.82713 -0.93161 -0.89552 :VZERY:v0,v0c,v0x -1.24502 -0.31628 -0.92874 v5,v5c,v5x -1.24502 -0.31628 -0.92874 :VZERX:v0,v0c,v0x -1.85954 -0.95687 -0.90267 v5,v5c,v5x -1.85954 -0.95687 -0.90267 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5361 E(BOTTOM)= -3.830 E(TOP)= -3.243 2 3 178 LOCAL ORBITAL :E1_0001: E( 1)= -1.7976 E(BOTTOM)= -2.238 E(TOP)= -1.357 1 2 177 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.190 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6780 E(BOTTOM)= -2.230 E(TOP)= -1.126 4 5 182 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3613 E(BOTTOM)= -1.199 E(TOP)= 0.476 3 4 190 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.371 E(TOP)= -200.000 2 -1 101 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6062 E(BOTTOM)= -1.535 E(TOP)= 0.322 1 2 196 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6041 E(BOTTOM)= -1.532 E(TOP)= 0.324 1 2 195 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4805480 -3.4802262 -3.4799349 -3.4796297 -1.7486888 :EIG00006: -1.7483640 -1.7443619 -1.7441102 -1.7436901 -1.7431639 :EIG00011: -1.7410817 -1.7389757 -1.7377573 -1.7347068 -1.7342554 :EIG00016: -1.7326293 -1.6463422 -1.6406377 -1.6385904 -1.6355472 :EIG00021: -0.7219988 -0.6796307 -0.6745296 -0.6604752 -0.6583067 :EIG00026: -0.6533857 -0.6373619 -0.6352174 -0.6226775 -0.6196499 :EIG00031: -0.6064174 -0.6053475 -0.4533872 -0.4521166 -0.4486640 :EIG00036: -0.4453959 -0.4330581 -0.4268421 -0.4247065 -0.4224879 :EIG00041: -0.4207422 -0.3942111 -0.3744935 -0.3721333 0.2621802 :EIG00046: 0.2649818 0.2748319 0.2854196 0.3211247 0.3216558 :EIG00051: 0.3255412 0.3516500 0.3538321 0.3578487 0.3610067 :EIG00056: 0.3638312 0.3732780 0.3786733 0.3849551 0.3899316 :EIG00061: 0.3932878 0.3966434 0.4067236 0.4231540 0.4442423 :EIG00066: 0.4474090 0.4525015 0.4653751 0.4701669 0.4733764 :EIG00071: 0.4897165 0.5021943 0.5061114 0.5100784 0.5154383 :EIG00076: 0.5200220 0.5313557 0.5411835 0.5449669 0.5495222 :EIG00081: 0.7655839 0.7726077 0.7781171 0.7937067 0.8534922 :EIG00086: 0.8598497 0.8752203 0.8820127 0.8921084 0.8940311 :EIG00091: 0.8956356 0.8977423 0.9048019 0.9060192 0.9116143 :EIG00096: 0.9167703 0.9181041 0.9219209 0.9248321 0.9271798 :EIG00101: 0.9278527 0.9283176 0.9294704 0.9308842 0.9329148 :EIG00106: 0.9360924 0.9371855 0.9385003 0.9394089 0.9413185 :EIG00111: 0.9418651 0.9422747 0.9448397 0.9465067 0.9474851 :EIG00116: 0.9485586 0.9495438 0.9506496 0.9526575 0.9540512 :EIG00121: 0.9620470 0.9704767 0.9762537 0.9791006 0.9825006 :EIG00126: 0.9950233 1.0015129 1.0055322 1.0124177 1.0282449 :EIG00131: 1.0643812 1.0742392 1.0770808 1.0871066 1.0910009 :EIG00136: 1.0984361 1.1130327 1.1204235 1.1411681 1.1724539 :EIG00141: 1.1788660 1.1815279 1.1865299 1.1886900 1.1939926 :EIG00146: 1.2031417 1.2163384 1.2209499 1.2240949 1.3628944 :EIG00151: 1.4363244 1.4375034 1.4958959 1.5274188 1.5668115 :EIG00156: 1.6603614 1.6666757 1.6944095 1.6992175 1.6998915 :EIG00161: 1.7086968 1.7148484 1.7317794 1.7575239 1.7775650 :EIG00166: 1.7850742 1.7885212 1.7915189 1.8025819 1.8295759 :EIG00171: 1.8406615 1.8636276 1.8748211 1.8887613 1.9166672 :EIG00176: 1.9351317 1.9515771 1.9580208 1.9698242 1.9932422 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.513258 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0714 5.9466 1.4497 0.0374 1.9812 1.9825 1.9829 0.2630 0.2879 0.3798 0.2967 0.2223 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9862 -3.4490 5.7808 -1.7244 0.0504 -0.5969 0.0056 -0.5882 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: 0.0852 0.3567 0.1659 0.3666 1.3993 0.6068 0.0318 0.3987 QXX QXY QYY QZZ UP TO R :VZZ001: -0.80834 1.05569 -0.70660 1.51494 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.680462 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9264 5.2180 0.3616 0.1667 1.7418 1.7380 1.7382 0.0618 0.0794 0.0652 0.0749 0.0802 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8811 -1.6325 4.9390 -0.4440 0.0141 -0.6074 0.0047 -0.6027 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: 0.0453 0.4483 0.2789 0.4542 0.3476 0.4338 0.1620 0.4755 QXX QXY QYY QZZ UP TO R :VZZ002: -3.63843 -9.40035 2.01010 1.62833 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.731863 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7060 4.0036 0.0170 0.0040 1.3413 1.3264 1.3359 0.0051 0.0024 0.0014 0.0035 0.0045 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: 1.6921 -0.6272 0.0433 -0.8011 0.0065 -1.2710 0.0018 -1.5325 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: 0.0139 0.3943 3.9603 0.4067 0.0104 0.5975 0.0021 0.5528 QXX QXY QYY QZZ UP TO R :VZZ003: -0.79359 0.14313 0.24157 0.55202 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.726969 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7053 4.0007 0.0160 0.0038 1.3361 1.3338 1.3308 0.0032 0.0026 0.0030 0.0040 0.0032 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6913 -0.6256 0.0401 -0.8139 0.0061 -1.2946 0.0017 -1.5578 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: 0.0140 0.3921 3.9606 0.4088 0.0099 0.5913 0.0020 0.5468 QXX QXY QYY QZZ UP TO R :VZZ004: -0.04603 -0.48376 -0.34657 0.39260 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 163.762281 :SUM : SUM OF EIGENVALUES = -75.622327342 :XSUM : SUM OF EIGENVALUES = -107.217964116 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.33191787009 Phidc= 5.32549537867 Eimp-TrlogGimp= 1.42486669735 Tr(Sigma*G)/2-Phidc= -3.99357750858 = 8.61003510556 sum_i Sigma_oo(i)*n(i)/2= 4.50620685365 *n/2= 4.58527021649 :EORB -1.17409023492 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.653890174 Ry :2S 001: 2S -38.344809907 Ry :2PP001: 2P* -31.813042824 Ry :2P 001: 2P -31.388978008 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 44.887523217 -2.586354390 -44.812950266 0.000000000 :1S 002: 1S -2844.601113127 Ry :2S 002: 2S -451.585437802 Ry :2PP002: 2P* -425.799805628 Ry :2P 002: 2P -395.434436518 Ry :3S 002: 3S -95.588960091 Ry :3PP002: 3P* -84.723058235 Ry :3P 002: 3P -78.804518152 Ry :3DD002: 3D* -59.782899037 Ry :3D 002: 3D -58.516717801 Ry :4S 002: 4S -18.294473277 Ry :4PP002: 4P* -14.297705125 Ry :4P 002: 4P -13.039977815 Ry :4DD002: 4D* -6.491665771 Ry :4D 002: 4D -6.273558811 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.432405493 11.134475475 25.071105421 0.000000000 :1S 003: 1S -36.462195076 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.488657309 6.581370021 7.599491571 -15.516563588 :1S 004: 1S -36.461943482 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99837859 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.716495 0.000000 8473.902621 8571.619116 :RTO002: 2 490.677464 0.000000 537553.480808 538044.158272 :RTO003: 3 15.000126 0.000000 304.061725 319.061851 :RTO004: 4 14.993102 0.000000 304.063330 319.056432 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.2440557 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5132575 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6788407 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7318628 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7269685 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 411.75565 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.5206669 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5217348 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6891891 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7224380 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7182357 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0052120 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0087659 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0111792 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0104161 :DIS : CHARGE DISTANCE ( 0.0111792 for atom 3 spin 1) 0.0091978 :BIG check (qbig,qrms,qtot) 0.373D-02 0.668D-02 0.920D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.721400665795134E-007 20 :PLANE: INTERSTITIAL TOTAL 56.07175 DISTAN 0.186D-01 % :CHARG: CLM CHARGE TOTAL 1.27457 DISTAN 0.164D+00 % :REDuction and DMIX in Broyd: 1.0818 0.2000 :INFO : Dynamic rescale 0.199D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Bounds 0.660D-01 0.200D+00 0.508D+01 0.660D-01 :DIRM : MEMORY 8/8 RESCALE 1.990 RED 9.999 PRED 0.758 NEXT 0.020 :INFO : DMIXM and Projections 0.660D-01 0.197D-01 :DIRP : |BROYD|= 0.725D-03 |PRATT|= 0.280D-02 ANGLE= 90.7 DEGREES :DIRB : |BROYD|= 0.152D-02 |PRATT|= 0.114D-01 ANGLE= 63.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.5201495 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5217425 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6891408 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7224917 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7182939 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76622.01190398 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 3.264 -1.252 3.014 0.000 partial forces :FOR003: 3.ATOM 19.408 -18.112 -6.974 0.000 partial forces :FOR004: 4.ATOM 20.119 -6.490 -12.334 14.509 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 3.014 0.000 -1.252 partial forces :FCA003: 3.ATOM -6.974 0.000 -18.112 partial forces :FCA004: 4.ATOM -6.490 -12.334 14.509 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 3.014324475 0.000000000 -1.251822634 partial forces :FGL003: 3.ATOM -6.973804608 0.000000000 -18.111803223 partial forces :FGL004: 4.ATOM -6.490317369 -12.334284079 14.508805984 partial forces ------- LaTiO3.scf0 -------- --------- :ITE025: 25. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23971E+00 :EFG001: EFG = -1.26332 *10**21 V / m**2 V20 TOT/SRF= 0.76012 0.01628 V22 TOT/SRF= 0.09295 -0.00367 V22M TOT/SRF= 0.81118 -0.00187 V21 TOT/SRF= -0.13893 0.00188 V21M TOT/SRF= 0.05107 -0.00376 -0.34591 0.81118 -0.13893 -1.26332 0.00000 0.00000 0.81118 -0.53180 0.05107 0.00000 0.36829 0.00000 -0.13893 0.05107 0.87771 0.00000 0.00000 0.89503 MAIN DIRECTIONS OF THE EFG -0.8966 1.0000 -0.1409 1.0000 0.9115 -0.0443 -0.0820 0.1814 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 131.6 :ETA001: ASYMM. ETA = 0.41694 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26436E+00 :EFG002: EFG = -10.52607 *10**21 V / m**2 V20 TOT/SRF= 1.38442 0.00360 V22 TOT/SRF= -2.80895 -0.00942 V22M TOT/SRF= -9.31235 -0.02902 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.60825 -9.31235 0.00000 -10.52607 0.00000 0.00000 -9.31235 2.00966 0.00000 0.00000 8.92748 0.00000 0.00000 0.00000 1.59859 0.00000 0.00000 1.59859 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7429 0.0000 0.7429 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 36.6 :ETA002: ASYMM. ETA = 0.69626 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71710E+00 :EFG003: EFG = 1.15348 *10**21 V / m**2 V20 TOT/SRF= 0.99894 0.64616 V22 TOT/SRF= -0.49830 0.09603 V22M TOT/SRF= 0.23132 0.06440 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.07504 0.23132 0.00000 -1.12612 0.00000 0.00000 0.23132 -0.07843 0.00000 0.00000 -0.02736 0.00000 0.00000 0.00000 1.15348 0.00000 0.00000 1.15348 MAIN DIRECTIONS OF THE EFG 1.0000 0.2208 0.0000 -0.2208 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 12.5 :ETA003: ASYMM. ETA = 0.95256 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.72087E+00 :EFG004: EFG = -1.49344 *10**21 V / m**2 V20 TOT/SRF= 0.46375 0.16433 V22 TOT/SRF= 0.38193 0.28759 V22M TOT/SRF= -0.43400 0.05993 V21 TOT/SRF= 0.78772 0.55172 V21M TOT/SRF= 0.87995 -0.02269 0.11418 -0.43400 0.78772 0.22584 0.00000 0.00000 -0.43400 -0.64967 0.87995 0.00000 -1.49344 0.00000 0.78772 0.87995 0.53549 0.00000 0.00000 1.26760 MAIN DIRECTIONS OF THE EFG 1.0000 0.5958 0.5578 -0.7916 1.0000 0.3327 -0.2944 -0.6650 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 39.2 :ETA004: ASYMM. ETA = 0.69756 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 46.100997391 1.290328203 46.082936252 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 43.342162912 -29.227347814 -32.004768796 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 38.240392321 -13.073714450 -19.874458107 29.940132102 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1688380E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1688380E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5070505E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5070505E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9208039E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9208039E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8546953E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8546953E-03 :DEN : DENSITY INTEGRAL = -29862.44080280 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.93160 -0.93160 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31626 -0.31626 :VZERO:v0,v0c,v0x -1.82711 -0.93160 -0.89551 v5,v5c,v5x -1.82711 -0.93160 -0.89551 :VZERY:v0,v0c,v0x -1.24499 -0.31626 -0.92873 v5,v5c,v5x -1.24499 -0.31626 -0.92873 :VZERX:v0,v0c,v0x -1.85953 -0.95687 -0.90266 v5,v5c,v5x -1.85953 -0.95687 -0.90266 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5361 E(BOTTOM)= -3.830 E(TOP)= -3.243 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= -1.7976 E(BOTTOM)= -2.238 E(TOP)= -1.357 1 2 177 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.190 E(TOP)= -200.000 0 -1 105 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6781 E(BOTTOM)= -2.230 E(TOP)= -1.126 4 5 185 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3614 E(BOTTOM)= -1.199 E(TOP)= 0.476 3 4 194 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.371 E(TOP)= -200.000 2 -1 101 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6062 E(BOTTOM)= -1.534 E(TOP)= 0.322 1 2 194 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6041 E(BOTTOM)= -1.532 E(TOP)= 0.324 1 2 194 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4805479 -3.4802261 -3.4799349 -3.4796297 -1.7487053 :EIG00006: -1.7483804 -1.7443710 -1.7441105 -1.7437058 -1.7431711 :EIG00011: -1.7410799 -1.7389755 -1.7377484 -1.7347002 -1.7342467 :EIG00016: -1.7326203 -1.6463932 -1.6406883 -1.6386422 -1.6355991 :EIG00021: -0.7220015 -0.6796282 -0.6745301 -0.6604760 -0.6583068 :EIG00026: -0.6533863 -0.6373603 -0.6352137 -0.6226739 -0.6196459 :EIG00031: -0.6064109 -0.6053404 -0.4534222 -0.4521529 -0.4487027 :EIG00036: -0.4454360 -0.4330999 -0.4268794 -0.4247440 -0.4225258 :EIG00041: -0.4207780 -0.3942417 -0.3745241 -0.3721656 0.2621746 :EIG00046: 0.2649822 0.2748257 0.2854154 0.3211198 0.3216495 :EIG00051: 0.3255353 0.3516505 0.3538319 0.3578474 0.3610071 :EIG00056: 0.3638301 0.3732786 0.3786748 0.3849572 0.3899328 :EIG00061: 0.3932879 0.3966440 0.4067239 0.4231580 0.4442473 :EIG00066: 0.4474071 0.4525072 0.4653826 0.4701704 0.4733836 :EIG00071: 0.4897232 0.5022017 0.5061182 0.5100827 0.5154403 :EIG00076: 0.5200269 0.5313619 0.5411883 0.5449720 0.5495265 :EIG00081: 0.7655759 0.7725948 0.7781064 0.7936975 0.8534764 :EIG00086: 0.8598378 0.8752097 0.8819950 0.8920855 0.8939889 :EIG00091: 0.8956056 0.8977043 0.9047566 0.9059753 0.9115424 :EIG00096: 0.9167042 0.9180383 0.9218484 0.9247550 0.9271106 :EIG00101: 0.9277825 0.9282524 0.9293971 0.9308122 0.9328402 :EIG00106: 0.9360219 0.9371248 0.9384296 0.9393370 0.9412471 :EIG00111: 0.9417928 0.9421981 0.9447659 0.9464456 0.9474154 :EIG00116: 0.9484897 0.9494822 0.9505758 0.9525848 0.9540116 :EIG00121: 0.9619951 0.9704449 0.9762435 0.9790831 0.9824875 :EIG00126: 0.9950053 1.0014796 1.0055089 1.0124018 1.0282198 :EIG00131: 1.0643631 1.0742187 1.0770783 1.0870812 1.0909782 :EIG00136: 1.0984167 1.1130166 1.1204041 1.1411470 1.1724286 :EIG00141: 1.1788384 1.1815226 1.1865225 1.1886791 1.1939799 :EIG00146: 1.2031206 1.2163156 1.2209276 1.2240699 1.3628817 :EIG00151: 1.4363082 1.4374873 1.4958809 1.5274065 1.5667984 :EIG00156: 1.6603487 1.6666628 1.6943937 1.6992048 1.6998801 :EIG00161: 1.7086830 1.7148332 1.7317598 1.7575119 1.7775531 :EIG00166: 1.7850586 1.7885059 1.7915078 1.8025688 1.8295577 :EIG00171: 1.8406469 1.8636145 1.8748060 1.8887450 1.9166531 :EIG00176: 1.9351178 1.9515669 1.9580075 1.9698127 1.9932291 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.513367 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0714 5.9467 1.4498 0.0374 1.9812 1.9826 1.9829 0.2630 0.2879 0.3798 0.2967 0.2223 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9862 -3.4490 5.7808 -1.7244 0.0504 -0.5969 0.0056 -0.5882 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: 0.0852 0.3567 0.1659 0.3666 1.3994 0.6068 0.0318 0.3987 QXX QXY QYY QZZ UP TO R :VZZ001: -0.80745 1.05545 -0.70617 1.51361 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.680626 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9264 5.2180 0.3617 0.1668 1.7418 1.7380 1.7382 0.0618 0.0794 0.0652 0.0749 0.0802 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8812 -1.6326 4.9391 -0.4440 0.0141 -0.6074 0.0047 -0.6027 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: 0.0453 0.4483 0.2789 0.4542 0.3476 0.4339 0.1621 0.4756 QXX QXY QYY QZZ UP TO R :VZZ002: -3.63807 -9.40066 2.00980 1.62827 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.731804 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7060 4.0036 0.0170 0.0040 1.3413 1.3264 1.3359 0.0051 0.0024 0.0014 0.0035 0.0045 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: 1.6921 -0.6272 0.0433 -0.8012 0.0065 -1.2710 0.0018 -1.5325 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: 0.0139 0.3943 3.9603 0.4067 0.0105 0.5975 0.0021 0.5528 QXX QXY QYY QZZ UP TO R :VZZ003: -0.79319 0.14314 0.24226 0.55093 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.726907 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7053 4.0006 0.0160 0.0038 1.3361 1.3337 1.3308 0.0032 0.0026 0.0030 0.0040 0.0032 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6913 -0.6256 0.0401 -0.8140 0.0061 -1.2947 0.0017 -1.5578 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: 0.0140 0.3921 3.9606 0.4089 0.0099 0.5913 0.0020 0.5467 QXX QXY QYY QZZ UP TO R :VZZ004: -0.04620 -0.48385 -0.34605 0.39225 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 163.762737 :SUM : SUM OF EIGENVALUES = -75.623161550 :XSUM : SUM OF EIGENVALUES = -107.219111350 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.33191787009 Phidc= 5.32549537867 Eimp-TrlogGimp= 1.42486669735 Tr(Sigma*G)/2-Phidc= -3.99357750858 = 8.61003510556 sum_i Sigma_oo(i)*n(i)/2= 4.50620685365 *n/2= 4.58527021649 :EORB -1.17409023492 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.653900781 Ry :2S 001: 2S -38.344787522 Ry :2PP001: 2P* -31.813023430 Ry :2P 001: 2P -31.388958428 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 43.299829102 -2.536663871 -43.225461671 0.000000000 :1S 002: 1S -2844.601221856 Ry :2S 002: 2S -451.585551589 Ry :2PP002: 2P* -425.799918172 Ry :2P 002: 2P -395.434549490 Ry :3S 002: 3S -95.589082602 Ry :3PP002: 3P* -84.723180413 Ry :3P 002: 3P -78.804640468 Ry :3DD002: 3D* -59.783020539 Ry :3D 002: 3D -58.516839400 Ry :4S 002: 4S -18.294582031 Ry :4PP002: 4P* -14.297812395 Ry :4P 002: 4P -13.040083338 Ry :4DD002: 4D* -6.491766970 Ry :4D 002: 4D -6.273659372 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.407144665 11.096822216 25.060169900 0.000000000 :1S 003: 1S -36.462195742 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.429519592 6.569569720 7.558677919 -15.471080577 :1S 004: 1S -36.461943355 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99837866 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.716182 0.000000 8473.902989 8571.619171 :RTO002: 2 490.689289 0.000000 537553.482460 538044.171750 :RTO003: 3 15.000066 0.000000 304.061790 319.061856 :RTO004: 4 14.993041 0.000000 304.063396 319.056437 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.2444637 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5133667 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6790045 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7318040 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7269072 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 411.75642 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.5201495 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5217425 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6891408 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7224917 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7182939 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0051579 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0085469 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0110896 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0103187 :DIS : CHARGE DISTANCE ( 0.0110896 for atom 3 spin 1) 0.0090864 :BIG check (qbig,qrms,qtot) 0.370D-02 0.660D-02 0.909D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.689554164807836E-007 20 :PLANE: INTERSTITIAL TOTAL 56.07010 DISTAN 0.185D-01 % :CHARG: CLM CHARGE TOTAL 1.27457 DISTAN 0.162D+00 % :REDuction and DMIX in Broyd: 1.0820 0.2000 :INFO : Dynamic rescale 0.199D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Bounds 0.667D-01 0.200D+00 0.653D+01 0.667D-01 :DIRM : MEMORY 8/8 RESCALE 1.992 RED 0.989 PRED 0.020 NEXT 0.015 :INFO : DMIXM and Projections 0.667D-01 0.153D-01 :DIRP : |BROYD|= 0.945D-03 |PRATT|= 0.281D-02 ANGLE= 92.3 DEGREES :DIRB : |BROYD|= 0.205D-02 |PRATT|= 0.114D-01 ANGLE= 120.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.5210215 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5217344 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6891750 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7224120 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7182117 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76622.01147878 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 3.117 -1.246 2.857 0.000 partial forces :FOR003: 3.ATOM 19.415 -18.131 -6.945 0.000 partial forces :FOR004: 4.ATOM 20.083 -6.504 -12.316 14.469 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 2.857 0.000 -1.246 partial forces :FCA003: 3.ATOM -6.945 0.000 -18.131 partial forces :FCA004: 4.ATOM -6.504 -12.316 14.469 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 2.857474581 0.000000000 -1.246335668 partial forces :FGL003: 3.ATOM -6.944598896 0.000000000 -18.130525598 partial forces :FGL004: 4.ATOM -6.504144730 -12.315780188 14.469051525 partial forces ------- LaTiO3.scf0 -------- --------- :ITE026: 26. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23976E+00 :EFG001: EFG = -1.25811 *10**21 V / m**2 V20 TOT/SRF= 0.75410 0.01619 V22 TOT/SRF= 0.09440 -0.00364 V22M TOT/SRF= 0.80904 -0.00190 V21 TOT/SRF= -0.13991 0.00188 V21M TOT/SRF= 0.05228 -0.00373 -0.34098 0.80904 -0.13991 -1.25811 0.00000 0.00000 0.80904 -0.52978 0.05228 0.00000 0.36964 0.00000 -0.13991 0.05228 0.87076 0.00000 0.00000 0.88847 MAIN DIRECTIONS OF THE EFG -0.8949 1.0000 -0.1434 1.0000 0.9102 -0.0449 -0.0834 0.1842 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 131.5 :ETA001: ASYMM. ETA = 0.41239 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26437E+00 :EFG002: EFG = -10.52351 *10**21 V / m**2 V20 TOT/SRF= 1.38375 0.00360 V22 TOT/SRF= -2.80713 -0.00942 V22M TOT/SRF= -9.31063 -0.02901 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.60604 -9.31063 0.00000 -10.52351 0.00000 0.00000 -9.31063 2.00823 0.00000 0.00000 8.92569 0.00000 0.00000 0.00000 1.59781 0.00000 0.00000 1.59781 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7430 0.0000 0.7430 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 36.6 :ETA002: ASYMM. ETA = 0.69633 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71710E+00 :EFG003: EFG = 1.14697 *10**21 V / m**2 V20 TOT/SRF= 0.99331 0.64601 V22 TOT/SRF= -0.49936 0.09599 V22M TOT/SRF= 0.23142 0.06441 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.07285 0.23142 0.00000 -1.12387 0.00000 0.00000 0.23142 -0.07412 0.00000 0.00000 -0.02311 0.00000 0.00000 0.00000 1.14697 0.00000 0.00000 1.14697 MAIN DIRECTIONS OF THE EFG 1.0000 0.2205 0.0000 -0.2205 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 12.4 :ETA003: ASYMM. ETA = 0.95971 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.72088E+00 :EFG004: EFG = -1.49074 *10**21 V / m**2 V20 TOT/SRF= 0.46209 0.16430 V22 TOT/SRF= 0.37968 0.28750 V22M TOT/SRF= -0.43421 0.05993 V21 TOT/SRF= 0.78320 0.55158 V21M TOT/SRF= 0.88023 -0.02268 0.11289 -0.43421 0.78320 0.22797 0.00000 0.00000 -0.43421 -0.64647 0.88023 0.00000 -1.49074 0.00000 0.78320 0.88023 0.53358 0.00000 0.00000 1.26277 MAIN DIRECTIONS OF THE EFG 1.0000 0.5957 0.5547 -0.7889 1.0000 0.3349 -0.2905 -0.6653 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 39.1 :ETA004: ASYMM. ETA = 0.69415 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 47.913932945 1.341070613 47.895161550 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 43.363001768 -29.208008292 -32.050618933 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 38.305382075 -13.051528427 -19.903936018 30.013217631 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1688302E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1688302E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5070529E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5070529E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9210604E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9210604E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8550144E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8550144E-03 :DEN : DENSITY INTEGRAL = -29862.45953045 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.93162 -0.93162 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31628 -0.31628 :VZERO:v0,v0c,v0x -1.82715 -0.93162 -0.89552 v5,v5c,v5x -1.82715 -0.93162 -0.89552 :VZERY:v0,v0c,v0x -1.24502 -0.31628 -0.92874 v5,v5c,v5x -1.24502 -0.31628 -0.92874 :VZERX:v0,v0c,v0x -1.85955 -0.95687 -0.90268 v5,v5c,v5x -1.85955 -0.95687 -0.90268 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5361 E(BOTTOM)= -3.830 E(TOP)= -3.243 2 3 179 LOCAL ORBITAL :E1_0001: E( 1)= -1.7975 E(BOTTOM)= -2.238 E(TOP)= -1.357 1 2 174 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.190 E(TOP)= -200.000 0 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6780 E(BOTTOM)= -2.230 E(TOP)= -1.126 4 5 186 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3614 E(BOTTOM)= -1.199 E(TOP)= 0.476 3 4 188 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.371 E(TOP)= -200.000 2 -1 99 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6062 E(BOTTOM)= -1.535 E(TOP)= 0.322 1 2 189 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6041 E(BOTTOM)= -1.532 E(TOP)= 0.324 1 2 191 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4805412 -3.4802194 -3.4799282 -3.4796230 -1.7486716 :EIG00006: -1.7483468 -1.7443490 -1.7441043 -1.7436731 -1.7431532 :EIG00011: -1.7410767 -1.7389695 -1.7377577 -1.7347055 -1.7342556 :EIG00016: -1.7326298 -1.6463448 -1.6406402 -1.6385930 -1.6355498 :EIG00021: -0.7219992 -0.6796327 -0.6745323 -0.6604780 -0.6583103 :EIG00026: -0.6533882 -0.6373627 -0.6352190 -0.6226806 -0.6196524 :EIG00031: -0.6064206 -0.6053495 -0.4533886 -0.4521187 -0.4486657 :EIG00036: -0.4453978 -0.4330598 -0.4268440 -0.4247081 -0.4224900 :EIG00041: -0.4207447 -0.3942135 -0.3744957 -0.3721351 0.2621842 :EIG00046: 0.2649826 0.2748373 0.2854214 0.3211285 0.3216622 :EIG00051: 0.3255474 0.3516495 0.3538324 0.3578501 0.3610066 :EIG00056: 0.3638306 0.3732759 0.3786734 0.3849544 0.3899307 :EIG00061: 0.3932868 0.3966428 0.4067235 0.4231502 0.4442386 :EIG00066: 0.4474086 0.4524977 0.4653709 0.4701622 0.4733733 :EIG00071: 0.4897118 0.5021901 0.5061068 0.5100775 0.5154390 :EIG00076: 0.5200208 0.5313525 0.5411811 0.5449645 0.5495209 :EIG00081: 0.7655889 0.7726172 0.7781259 0.7937147 0.8534995 :EIG00086: 0.8598522 0.8752214 0.8820195 0.8921138 0.8940298 :EIG00091: 0.8956395 0.8977451 0.9048009 0.9060182 0.9116110 :EIG00096: 0.9167673 0.9181019 0.9219178 0.9248292 0.9271774 :EIG00101: 0.9278503 0.9283157 0.9294677 0.9308814 0.9329121 :EIG00106: 0.9360899 0.9371845 0.9384971 0.9394060 0.9413160 :EIG00111: 0.9418624 0.9422709 0.9448363 0.9465048 0.9474819 :EIG00116: 0.9485559 0.9495416 0.9506462 0.9526544 0.9540511 :EIG00121: 0.9620448 0.9704765 0.9762612 0.9791042 0.9825049 :EIG00126: 0.9950246 1.0015125 1.0055336 1.0124206 1.0282439 :EIG00131: 1.0643816 1.0742373 1.0770846 1.0871062 1.0910027 :EIG00136: 1.0984360 1.1130323 1.1204240 1.1411690 1.1724532 :EIG00141: 1.1788647 1.1815336 1.1865351 1.1886913 1.1939932 :EIG00146: 1.2031403 1.2163370 1.2209485 1.2240932 1.3628952 :EIG00151: 1.4363253 1.4375042 1.4958963 1.5274195 1.5668120 :EIG00156: 1.6603607 1.6666764 1.6944123 1.6992209 1.6998932 :EIG00161: 1.7086988 1.7148510 1.7317823 1.7575268 1.7775680 :EIG00166: 1.7850775 1.7885247 1.7915198 1.8025862 1.8295804 :EIG00171: 1.8406647 1.8636284 1.8748218 1.8887625 1.9166700 :EIG00176: 1.9351343 1.9515805 1.9580239 1.9698284 1.9932458 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.513245 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0714 5.9467 1.4497 0.0374 1.9812 1.9826 1.9829 0.2629 0.2879 0.3798 0.2967 0.2223 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9862 -3.4490 5.7808 -1.7244 0.0504 -0.5969 0.0056 -0.5882 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: 0.0852 0.3568 0.1659 0.3666 1.3993 0.6068 0.0318 0.3987 QXX QXY QYY QZZ UP TO R :VZZ001: -0.80902 1.05594 -0.70679 1.51581 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.680502 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9264 5.2180 0.3616 0.1667 1.7418 1.7380 1.7382 0.0618 0.0794 0.0652 0.0749 0.0802 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8812 -1.6325 4.9391 -0.4440 0.0141 -0.6074 0.0047 -0.6027 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: 0.0453 0.4483 0.2789 0.4542 0.3476 0.4338 0.1620 0.4755 QXX QXY QYY QZZ UP TO R :VZZ002: -3.63855 -9.40030 2.01043 1.62813 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.731913 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7061 4.0036 0.0169 0.0040 1.3413 1.3264 1.3359 0.0051 0.0024 0.0014 0.0035 0.0045 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: 1.6921 -0.6272 0.0433 -0.8011 0.0065 -1.2710 0.0018 -1.5325 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: 0.0139 0.3943 3.9604 0.4066 0.0104 0.5975 0.0021 0.5528 QXX QXY QYY QZZ UP TO R :VZZ003: -0.79363 0.14314 0.24147 0.55216 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.726991 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7053 4.0007 0.0160 0.0038 1.3361 1.3338 1.3308 0.0032 0.0026 0.0030 0.0040 0.0032 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6913 -0.6256 0.0401 -0.8139 0.0061 -1.2946 0.0017 -1.5578 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: 0.0140 0.3921 3.9607 0.4089 0.0099 0.5913 0.0020 0.5468 QXX QXY QYY QZZ UP TO R :VZZ004: -0.04608 -0.48373 -0.34658 0.39266 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 163.762086 :SUM : SUM OF EIGENVALUES = -75.622395670 :XSUM : SUM OF EIGENVALUES = -107.217882932 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.33191787009 Phidc= 5.32549537867 Eimp-TrlogGimp= 1.42486669735 Tr(Sigma*G)/2-Phidc= -3.99357750858 = 8.61003510556 sum_i Sigma_oo(i)*n(i)/2= 4.50620685365 *n/2= 4.58527021649 :EORB -1.17409023492 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.653893050 Ry :2S 001: 2S -38.344817515 Ry :2PP001: 2P* -31.813050168 Ry :2P 001: 2P -31.388985362 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 44.959002987 -2.596511428 -44.883962369 0.000000000 :1S 002: 1S -2844.601140734 Ry :2S 002: 2S -451.585460433 Ry :2PP002: 2P* -425.799829330 Ry :2P 002: 2P -395.434459840 Ry :3S 002: 3S -95.588973481 Ry :3PP002: 3P* -84.723072077 Ry :3P 002: 3P -78.804531544 Ry :3DD002: 3D* -59.782913668 Ry :3D 002: 3D -58.516732270 Ry :4S 002: 4S -18.294479085 Ry :4PP002: 4P* -14.297710836 Ry :4P 002: 4P -13.039983305 Ry :4DD002: 4D* -6.491670990 Ry :4D 002: 4D -6.273563965 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.431222780 11.130282650 25.071673086 0.000000000 :1S 003: 1S -36.462207439 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.487014261 6.579250250 7.597007258 -15.516721405 :1S 004: 1S -36.461947927 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99837859 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.716536 0.000000 8473.902593 8571.619129 :RTO002: 2 490.681879 0.000000 537553.482829 538044.164709 :RTO003: 3 15.000440 0.000000 304.061716 319.062156 :RTO004: 4 14.993215 0.000000 304.063317 319.056532 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.2438517 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5132445 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6788806 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7319131 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7269911 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 411.75593 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.5210215 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5217344 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6891750 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7224120 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7182117 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0052248 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0087435 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0112592 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0104605 :DIS : CHARGE DISTANCE ( 0.0112592 for atom 3 spin 1) 0.0092297 :BIG check (qbig,qrms,qtot) 0.375D-02 0.670D-02 0.923D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.722300617268363E-007 20 :PLANE: INTERSTITIAL TOTAL 56.07225 DISTAN 0.186D-01 % :CHARG: CLM CHARGE TOTAL 1.27457 DISTAN 0.164D+00 % :REDuction and DMIX in Broyd: 1.0817 0.2000 :INFO : Dynamic rescale 0.200D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Bounds 0.657D-01 0.200D+00 0.660D+01 0.657D-01 :DIRM : MEMORY 8/8 RESCALE 2.004 RED 1.015 PRED 0.015 NEXT 0.015 :INFO : DMIXM and Projections 0.657D-01 0.151D-01 :DIRP : |BROYD|= 0.111D-02 |PRATT|= 0.281D-02 ANGLE= 142.7 DEGREES :DIRB : |BROYD|= 0.265D-02 |PRATT|= 0.114D-01 ANGLE= 134.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.5217629 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5217743 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6892734 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7223045 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7181036 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76622.01208135 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 3.262 -1.255 3.011 0.000 partial forces :FOR003: 3.ATOM 19.378 -18.078 -6.979 0.000 partial forces :FOR004: 4.ATOM 20.087 -6.472 -12.307 14.496 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 3.011 0.000 -1.255 partial forces :FCA003: 3.ATOM -6.979 0.000 -18.078 partial forces :FCA004: 4.ATOM -6.472 -12.307 14.496 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 3.011199181 0.000000000 -1.255440815 partial forces :FGL003: 3.ATOM -6.978945847 0.000000000 -18.077725642 partial forces :FGL004: 4.ATOM -6.472278177 -12.306928760 14.496496226 partial forces ------- LaTiO3.scf0 -------- --------- :ITE027: 27. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23982E+00 :EFG001: EFG = -1.25467 *10**21 V / m**2 V20 TOT/SRF= 0.75016 0.01608 V22 TOT/SRF= 0.09545 -0.00361 V22M TOT/SRF= 0.80767 -0.00191 V21 TOT/SRF= -0.13981 0.00189 V21M TOT/SRF= 0.05287 -0.00371 -0.33766 0.80767 -0.13981 -1.25467 0.00000 0.00000 0.80767 -0.52856 0.05287 0.00000 0.37068 0.00000 -0.13981 0.05287 0.86621 0.00000 0.00000 0.88399 MAIN DIRECTIONS OF THE EFG -0.8935 1.0000 -0.1442 1.0000 0.9091 -0.0450 -0.0838 0.1851 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 131.5 :ETA001: ASYMM. ETA = 0.40912 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26436E+00 :EFG002: EFG = -10.51828 *10**21 V / m**2 V20 TOT/SRF= 1.38208 0.00359 V22 TOT/SRF= -2.80759 -0.00941 V22M TOT/SRF= -9.30604 -0.02899 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.60554 -9.30604 0.00000 -10.51828 0.00000 0.00000 -9.30604 2.00965 0.00000 0.00000 8.92240 0.00000 0.00000 0.00000 1.59588 0.00000 0.00000 1.59588 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7428 0.0000 0.7428 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 36.6 :ETA002: ASYMM. ETA = 0.69655 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71706E+00 :EFG003: EFG = 1.13571 *10**21 V / m**2 V20 TOT/SRF= 0.98355 0.64584 V22 TOT/SRF= -0.50120 0.09595 V22M TOT/SRF= 0.23163 0.06440 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.06906 0.23163 0.00000 -1.12000 0.00000 0.00000 0.23163 -0.06665 0.00000 0.00000 -0.01571 0.00000 0.00000 0.00000 1.13571 0.00000 0.00000 1.13571 MAIN DIRECTIONS OF THE EFG 1.0000 0.2199 0.0000 -0.2199 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 12.4 :ETA003: ASYMM. ETA = 0.97233 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.72084E+00 :EFG004: EFG = -1.48561 *10**21 V / m**2 V20 TOT/SRF= 0.45950 0.16427 V22 TOT/SRF= 0.37514 0.28741 V22M TOT/SRF= -0.43447 0.05992 V21 TOT/SRF= 0.77500 0.55143 V21M TOT/SRF= 0.88067 -0.02267 0.10985 -0.43447 0.77500 0.23135 0.00000 0.00000 -0.43447 -0.64044 0.88067 0.00000 -1.48561 0.00000 0.77500 0.88067 0.53059 0.00000 0.00000 1.25426 MAIN DIRECTIONS OF THE EFG 1.0000 0.5957 0.5485 -0.7840 1.0000 0.3390 -0.2827 -0.6658 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 39.0 :ETA004: ASYMM. ETA = 0.68854 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 48.565897382 1.535700520 48.541611144 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 43.417912590 -29.279942789 -32.059321327 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 38.403467599 -13.063001491 -19.957861650 30.097642334 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1687683E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1687683E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5069785E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5069785E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9220188E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9220188E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8559844E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8559844E-03 :DEN : DENSITY INTEGRAL = -29862.46253219 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.93161 -0.93161 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31628 -0.31628 :VZERO:v0,v0c,v0x -1.82714 -0.93161 -0.89554 v5,v5c,v5x -1.82714 -0.93161 -0.89554 :VZERY:v0,v0c,v0x -1.24501 -0.31628 -0.92873 v5,v5c,v5x -1.24501 -0.31628 -0.92873 :VZERX:v0,v0c,v0x -1.85953 -0.95683 -0.90270 v5,v5c,v5x -1.85953 -0.95683 -0.90270 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5360 E(BOTTOM)= -3.830 E(TOP)= -3.243 2 3 178 LOCAL ORBITAL :E1_0001: E( 1)= -1.7975 E(BOTTOM)= -2.238 E(TOP)= -1.357 1 2 176 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.190 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6780 E(BOTTOM)= -2.230 E(TOP)= -1.126 4 5 188 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3613 E(BOTTOM)= -1.199 E(TOP)= 0.476 3 4 190 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.371 E(TOP)= -200.000 2 -1 100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6063 E(BOTTOM)= -1.535 E(TOP)= 0.322 1 2 193 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6042 E(BOTTOM)= -1.532 E(TOP)= 0.324 1 2 198 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4805160 -3.4801941 -3.4799029 -3.4795977 -1.7486203 :EIG00006: -1.7482953 -1.7443100 -1.7440843 -1.7436222 -1.7431195 :EIG00011: -1.7410589 -1.7389483 -1.7377546 -1.7346977 -1.7342515 :EIG00016: -1.7326262 -1.6463239 -1.6406188 -1.6385713 -1.6355279 :EIG00021: -0.7220415 -0.6796854 -0.6745807 -0.6605259 -0.6583611 :EIG00026: -0.6534359 -0.6374132 -0.6352735 -0.6227364 -0.6197080 :EIG00031: -0.6064807 -0.6054087 -0.4533845 -0.4521142 -0.4486572 :EIG00036: -0.4453878 -0.4330469 -0.4268380 -0.4247012 -0.4224843 :EIG00041: -0.4207425 -0.3942192 -0.3745011 -0.3721375 0.2621513 :EIG00046: 0.2649433 0.2748094 0.2853891 0.3211033 0.3216419 :EIG00051: 0.3255265 0.3516060 0.3537910 0.3578103 0.3609628 :EIG00056: 0.3637892 0.3732319 0.3786299 0.3849100 0.3898838 :EIG00061: 0.3932408 0.3965971 0.4066777 0.4230983 0.4441837 :EIG00066: 0.4473639 0.4524406 0.4653112 0.4701048 0.4733147 :EIG00071: 0.4896516 0.5021300 0.5060456 0.5100239 0.5153894 :EIG00076: 0.5199665 0.5312924 0.5411234 0.5449063 0.5494645 :EIG00081: 0.7655932 0.7726308 0.7781379 0.7937277 0.8535120 :EIG00086: 0.8598564 0.8752212 0.8820332 0.8921323 0.8940440 :EIG00091: 0.8956597 0.8977677 0.9048186 0.9060304 0.9116423 :EIG00096: 0.9167944 0.9181318 0.9219507 0.9248670 0.9272072 :EIG00101: 0.9278843 0.9283476 0.9295031 0.9309152 0.9329497 :EIG00106: 0.9361225 0.9372150 0.9385280 0.9394388 0.9413513 :EIG00111: 0.9418978 0.9423057 0.9448701 0.9465320 0.9475124 :EIG00116: 0.9485895 0.9495712 0.9506797 0.9526885 0.9540715 :EIG00121: 0.9620616 0.9704852 0.9762779 0.9791123 0.9825148 :EIG00126: 0.9950237 1.0015120 1.0055291 1.0124256 1.0282372 :EIG00131: 1.0643631 1.0742202 1.0770843 1.0870995 1.0910074 :EIG00136: 1.0984254 1.1130191 1.1204217 1.1411694 1.1724493 :EIG00141: 1.1788611 1.1815358 1.1865367 1.1886828 1.1939821 :EIG00146: 1.2031251 1.2163265 1.2209371 1.2240845 1.3628712 :EIG00151: 1.4363036 1.4374823 1.4958729 1.5273937 1.5667885 :EIG00156: 1.6603372 1.6666541 1.6943935 1.6992018 1.6998691 :EIG00161: 1.7086734 1.7148349 1.7317691 1.7574976 1.7775314 :EIG00166: 1.7850571 1.7885050 1.7914894 1.8025643 1.8295668 :EIG00171: 1.8406473 1.8636063 1.8747991 1.8887430 1.9166515 :EIG00176: 1.9351181 1.9515592 1.9580057 1.9698130 1.9932303 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.512900 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0714 5.9465 1.4495 0.0374 1.9812 1.9825 1.9828 0.2629 0.2879 0.3798 0.2967 0.2223 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9862 -3.4489 5.7806 -1.7244 0.0504 -0.5970 0.0056 -0.5882 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: 0.0852 0.3568 0.1659 0.3666 1.3991 0.6068 0.0318 0.3987 QXX QXY QYY QZZ UP TO R :VZZ001: -0.81086 1.05676 -0.70752 1.51838 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.680331 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9264 5.2180 0.3616 0.1667 1.7418 1.7380 1.7382 0.0618 0.0794 0.0652 0.0749 0.0802 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8811 -1.6325 4.9390 -0.4440 0.0141 -0.6074 0.0047 -0.6028 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: 0.0453 0.4482 0.2790 0.4541 0.3475 0.4338 0.1619 0.4754 QXX QXY QYY QZZ UP TO R :VZZ002: -3.63923 -9.40004 2.01146 1.62776 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732085 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7061 4.0038 0.0169 0.0040 1.3414 1.3265 1.3360 0.0051 0.0024 0.0014 0.0035 0.0045 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: 1.6921 -0.6272 0.0433 -0.8011 0.0065 -1.2710 0.0018 -1.5325 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: 0.0139 0.3942 3.9605 0.4066 0.0104 0.5975 0.0021 0.5528 QXX QXY QYY QZZ UP TO R :VZZ003: -0.79389 0.14313 0.24078 0.55311 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.727191 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7053 4.0009 0.0160 0.0038 1.3362 1.3338 1.3309 0.0032 0.0026 0.0030 0.0040 0.0032 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6913 -0.6257 0.0401 -0.8139 0.0061 -1.2946 0.0017 -1.5577 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: 0.0140 0.3921 3.9608 0.4088 0.0099 0.5913 0.0020 0.5468 QXX QXY QYY QZZ UP TO R :VZZ004: -0.04606 -0.48358 -0.34693 0.39299 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 163.761875 :SUM : SUM OF EIGENVALUES = -75.626059407 :XSUM : SUM OF EIGENVALUES = -107.224663761 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.33191787009 Phidc= 5.32549537867 Eimp-TrlogGimp= 1.42486669735 Tr(Sigma*G)/2-Phidc= -3.99357750858 = 8.61003510556 sum_i Sigma_oo(i)*n(i)/2= 4.50620685365 *n/2= 4.58527021649 :EORB -1.17409023492 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.653830633 Ry :2S 001: 2S -38.344798118 Ry :2PP001: 2P* -31.813026284 Ry :2P 001: 2P -31.388961769 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 45.552387770 -2.789414053 -45.466902256 0.000000000 :1S 002: 1S -2844.601128934 Ry :2S 002: 2S -451.585436241 Ry :2PP002: 2P* -425.799807681 Ry :2P 002: 2P -395.434437278 Ry :3S 002: 3S -95.588928080 Ry :3PP002: 3P* -84.723027705 Ry :3P 002: 3P -78.804486213 Ry :3DD002: 3D* -59.782871082 Ry :3D 002: 3D -58.516689327 Ry :4S 002: 4S -18.294424378 Ry :4PP002: 4P* -14.297656869 Ry :4P 002: 4P -13.039929948 Ry :4DD002: 4D* -6.491619785 Ry :4D 002: 4D -6.273513022 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.424881663 11.126967058 25.066207099 0.000000000 :1S 003: 1S -36.462316382 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.481223156 6.578175983 7.592566215 -15.512451397 :1S 004: 1S -36.462044217 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99837854 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.716461 0.000000 8473.902071 8571.618532 :RTO002: 2 490.671326 0.000000 537553.485640 538044.156966 :RTO003: 3 15.000582 0.000000 304.061709 319.062291 :RTO004: 4 14.993809 0.000000 304.063303 319.057112 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.2429241 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5129004 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6787092 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7320846 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7271914 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 411.75523 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.5217629 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5217743 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6892734 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7223045 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7181036 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0054329 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0089115 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0115667 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0107898 :DIS : CHARGE DISTANCE ( 0.0115667 for atom 3 spin 1) 0.0094981 :BIG check (qbig,qrms,qtot) 0.386D-02 0.690D-02 0.950D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.884565252935443E-007 20 :PLANE: INTERSTITIAL TOTAL 56.07003 DISTAN 0.192D-01 % :CHARG: CLM CHARGE TOTAL 1.27457 DISTAN 0.169D+00 % :REDuction and DMIX in Broyd: 1.0812 0.2000 :INFO : Dynamic rescale 0.205D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Bounds 0.641D-01 0.200D+00 0.685D+01 0.641D-01 :DIRM : MEMORY 8/8 RESCALE 2.051 RED 1.026 PRED 0.015 NEXT 0.015 :INFO : DMIXM and Projections 0.641D-01 0.146D-01 :DIRP : |BROYD|= 0.487D-03 |PRATT|= 0.288D-02 ANGLE= 28.5 DEGREES :DIRB : |BROYD|= 0.149D-02 |PRATT|= 0.115D-01 ANGLE= 43.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.5211955 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5217658 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6892501 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7223633 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7181610 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76622.01219332 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 3.320 -1.254 3.075 0.000 partial forces :FOR003: 3.ATOM 19.453 -18.153 -6.993 0.000 partial forces :FOR004: 4.ATOM 20.191 -6.485 -12.365 14.585 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 3.075 0.000 -1.254 partial forces :FCA003: 3.ATOM -6.993 0.000 -18.153 partial forces :FCA004: 4.ATOM -6.485 -12.365 14.585 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 3.074708888 0.000000000 -1.253713533 partial forces :FGL003: 3.ATOM -6.993114228 0.000000000 -18.152975731 partial forces :FGL004: 4.ATOM -6.484825508 -12.365295435 14.585190937 partial forces ------- LaTiO3.scf0 -------- --------- :ITE028: 28. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23978E+00 :EFG001: EFG = -1.25811 *10**21 V / m**2 V20 TOT/SRF= 0.75417 0.01617 V22 TOT/SRF= 0.09439 -0.00363 V22M TOT/SRF= 0.80901 -0.00189 V21 TOT/SRF= -0.13969 0.00189 V21M TOT/SRF= 0.05229 -0.00373 -0.34103 0.80901 -0.13969 -1.25811 0.00000 0.00000 0.80901 -0.52981 0.05229 0.00000 0.36962 0.00000 -0.13969 0.05229 0.87084 0.00000 0.00000 0.88848 MAIN DIRECTIONS OF THE EFG -0.8948 1.0000 -0.1430 1.0000 0.9101 -0.0447 -0.0833 0.1838 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 131.5 :ETA001: ASYMM. ETA = 0.41241 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26437E+00 :EFG002: EFG = -10.52071 *10**21 V / m**2 V20 TOT/SRF= 1.38262 0.00360 V22 TOT/SRF= -2.80769 -0.00941 V22M TOT/SRF= -9.30822 -0.02901 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.60595 -9.30822 0.00000 -10.52071 0.00000 0.00000 -9.30822 2.00944 0.00000 0.00000 8.92420 0.00000 0.00000 0.00000 1.59651 0.00000 0.00000 1.59651 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7429 0.0000 0.7429 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 36.6 :ETA002: ASYMM. ETA = 0.69650 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71708E+00 :EFG003: EFG = 1.14083 *10**21 V / m**2 V20 TOT/SRF= 0.98799 0.64594 V22 TOT/SRF= -0.50023 0.09598 V22M TOT/SRF= 0.23150 0.06441 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.07065 0.23150 0.00000 -1.12162 0.00000 0.00000 0.23150 -0.07018 0.00000 0.00000 -0.01921 0.00000 0.00000 0.00000 1.14083 0.00000 0.00000 1.14083 MAIN DIRECTIONS OF THE EFG 1.0000 0.2202 0.0000 -0.2202 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 12.4 :ETA003: ASYMM. ETA = 0.96632 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.72085E+00 :EFG004: EFG = -1.48784 *10**21 V / m**2 V20 TOT/SRF= 0.46071 0.16428 V22 TOT/SRF= 0.37717 0.28748 V22M TOT/SRF= -0.43431 0.05992 V21 TOT/SRF= 0.77865 0.55152 V21M TOT/SRF= 0.88044 -0.02267 0.11118 -0.43431 0.77865 0.22978 0.00000 0.00000 -0.43431 -0.64316 0.88044 0.00000 -1.48784 0.00000 0.77865 0.88044 0.53198 0.00000 0.00000 1.25806 MAIN DIRECTIONS OF THE EFG 1.0000 0.5957 0.5512 -0.7862 1.0000 0.3372 -0.2862 -0.6655 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 39.1 :ETA004: ASYMM. ETA = 0.69112 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 48.853449702 1.513560991 48.829997757 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 43.494108931 -29.397770517 -32.054775000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 38.525218428 -13.113597516 -20.057239017 30.165098676 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1687959E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1687959E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5070043E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5070043E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9216176E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9216176E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8555618E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8555618E-03 :DEN : DENSITY INTEGRAL = -29862.46826494 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.93160 -0.93160 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31628 -0.31628 :VZERO:v0,v0c,v0x -1.82713 -0.93160 -0.89553 v5,v5c,v5x -1.82713 -0.93160 -0.89553 :VZERY:v0,v0c,v0x -1.24501 -0.31628 -0.92873 v5,v5c,v5x -1.24501 -0.31628 -0.92873 :VZERX:v0,v0c,v0x -1.85953 -0.95685 -0.90269 v5,v5c,v5x -1.85953 -0.95685 -0.90269 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5360 E(BOTTOM)= -3.830 E(TOP)= -3.243 2 3 177 LOCAL ORBITAL :E1_0001: E( 1)= -1.7975 E(BOTTOM)= -2.238 E(TOP)= -1.357 1 2 173 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.190 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6780 E(BOTTOM)= -2.230 E(TOP)= -1.126 4 5 186 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3613 E(BOTTOM)= -1.199 E(TOP)= 0.476 3 4 193 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.371 E(TOP)= -200.000 2 -1 95 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6062 E(BOTTOM)= -1.535 E(TOP)= 0.322 1 2 194 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6042 E(BOTTOM)= -1.532 E(TOP)= 0.324 1 2 192 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4805093 -3.4801874 -3.4798962 -3.4795910 -1.7486376 :EIG00006: -1.7483127 -1.7443171 -1.7440763 -1.7436388 -1.7431219 :EIG00011: -1.7410483 -1.7389403 -1.7377331 -1.7346797 -1.7342301 :EIG00016: -1.7326045 -1.6463259 -1.6406206 -1.6385735 -1.6355302 :EIG00021: -0.7220216 -0.6796598 -0.6745560 -0.6605011 -0.6583345 :EIG00026: -0.6534115 -0.6373891 -0.6352472 -0.6227080 -0.6196803 :EIG00031: -0.6064507 -0.6053800 -0.4533821 -0.4521105 -0.4486561 :EIG00036: -0.4453867 -0.4330474 -0.4268359 -0.4246997 -0.4224815 :EIG00041: -0.4207375 -0.3942109 -0.3744937 -0.3721319 0.2621649 :EIG00046: 0.2649606 0.2748204 0.2854054 0.3211164 0.3216507 :EIG00051: 0.3255358 0.3516266 0.3538102 0.3578278 0.3609840 :EIG00056: 0.3638095 0.3732548 0.3786509 0.3849314 0.3899066 :EIG00061: 0.3932636 0.3966196 0.4066989 0.4231255 0.4442117 :EIG00066: 0.4473867 0.4524690 0.4653410 0.4701342 0.4733433 :EIG00071: 0.4896821 0.5021601 0.5060767 0.5100493 0.5154123 :EIG00076: 0.5199923 0.5313224 0.5411518 0.5449350 0.5494912 :EIG00081: 0.7655988 0.7726283 0.7781373 0.7937289 0.8535122 :EIG00086: 0.8598660 0.8752316 0.8820340 0.8921323 0.8940468 :EIG00091: 0.8956595 0.8977660 0.9048193 0.9060317 0.9116373 :EIG00096: 0.9167909 0.9181273 0.9219459 0.9248597 0.9272024 :EIG00101: 0.9278788 0.9283432 0.9294966 0.9309089 0.9329428 :EIG00106: 0.9361172 0.9372107 0.9385234 0.9394337 0.9413456 :EIG00111: 0.9418923 0.9423006 0.9448647 0.9465284 0.9475091 :EIG00116: 0.9485850 0.9495687 0.9506753 0.9526831 0.9540742 :EIG00121: 0.9620611 0.9704908 0.9762785 0.9791167 0.9825199 :EIG00126: 0.9950317 1.0015162 1.0055333 1.0124316 1.0282436 :EIG00131: 1.0643729 1.0742319 1.0770952 1.0871051 1.0910095 :EIG00136: 1.0984342 1.1130304 1.1204285 1.1411751 1.1724553 :EIG00141: 1.1788668 1.1815445 1.1865450 1.1886947 1.1939943 :EIG00146: 1.2031368 1.2163361 1.2209469 1.2240930 1.3628830 :EIG00151: 1.4363142 1.4374931 1.4958846 1.5274050 1.5667999 :EIG00156: 1.6603505 1.6666652 1.6944017 1.6992098 1.6998805 :EIG00161: 1.7086848 1.7148419 1.7317736 1.7575103 1.7775473 :EIG00166: 1.7850653 1.7885132 1.7915041 1.8025734 1.8295708 :EIG00171: 1.8406551 1.8636181 1.8748110 1.8887532 1.9166599 :EIG00176: 1.9351255 1.9515672 1.9580128 1.9698164 1.9932366 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.513052 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0714 5.9466 1.4495 0.0374 1.9812 1.9825 1.9829 0.2629 0.2879 0.3798 0.2967 0.2223 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9862 -3.4489 5.7808 -1.7244 0.0504 -0.5970 0.0056 -0.5882 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: 0.0852 0.3567 0.1659 0.3666 1.3991 0.6068 0.0318 0.3987 QXX QXY QYY QZZ UP TO R :VZZ001: -0.80927 1.05607 -0.70696 1.51624 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.680421 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9264 5.2180 0.3616 0.1667 1.7418 1.7380 1.7382 0.0618 0.0794 0.0652 0.0749 0.0802 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8811 -1.6325 4.9390 -0.4440 0.0141 -0.6074 0.0047 -0.6027 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: 0.0453 0.4482 0.2789 0.4541 0.3475 0.4338 0.1620 0.4755 QXX QXY QYY QZZ UP TO R :VZZ002: -3.63888 -9.40005 2.01070 1.62818 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.731991 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7061 4.0037 0.0169 0.0040 1.3414 1.3264 1.3359 0.0051 0.0024 0.0014 0.0035 0.0045 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: 1.6921 -0.6272 0.0433 -0.8011 0.0065 -1.2710 0.0018 -1.5325 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: 0.0139 0.3943 3.9604 0.4067 0.0104 0.5975 0.0021 0.5528 QXX QXY QYY QZZ UP TO R :VZZ003: -0.79367 0.14315 0.24128 0.55239 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.727101 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7053 4.0008 0.0160 0.0038 1.3362 1.3338 1.3309 0.0032 0.0026 0.0030 0.0040 0.0032 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6913 -0.6257 0.0401 -0.8139 0.0061 -1.2946 0.0017 -1.5577 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: 0.0140 0.3921 3.9607 0.4088 0.0099 0.5913 0.0020 0.5467 QXX QXY QYY QZZ UP TO R :VZZ004: -0.04609 -0.48368 -0.34666 0.39275 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 163.761655 :SUM : SUM OF EIGENVALUES = -75.623766365 :XSUM : SUM OF EIGENVALUES = -107.220551753 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.33191787009 Phidc= 5.32549537867 Eimp-TrlogGimp= 1.42486669735 Tr(Sigma*G)/2-Phidc= -3.99357750858 = 8.61003510556 sum_i Sigma_oo(i)*n(i)/2= 4.50620685365 *n/2= 4.58527021649 :EORB -1.17409023492 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.653758910 Ry :2S 001: 2S -38.344740444 Ry :2PP001: 2P* -31.812966399 Ry :2P 001: 2P -31.388902057 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 45.791472857 -2.763054712 -45.708035563 0.000000000 :1S 002: 1S -2844.601114738 Ry :2S 002: 2S -451.585429184 Ry :2PP002: 2P* -425.799799152 Ry :2P 002: 2P -395.434429276 Ry :3S 002: 3S -95.588933097 Ry :3PP002: 3P* -84.723032138 Ry :3P 002: 3P -78.804491196 Ry :3DD002: 3D* -59.782874515 Ry :3D 002: 3D -58.516692964 Ry :4S 002: 4S -18.294435888 Ry :4PP002: 4P* -14.297668154 Ry :4P 002: 4P -13.039941105 Ry :4DD002: 4D* -6.491630322 Ry :4D 002: 4D -6.273523495 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.443571239 11.168930607 25.067999351 0.000000000 :1S 003: 1S -36.462248799 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.522647630 6.593957519 7.625184861 -15.539136247 :1S 004: 1S -36.461985468 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99837856 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.716263 0.000000 8473.901784 8571.618047 :RTO002: 2 490.677379 0.000000 537553.483677 538044.161056 :RTO003: 3 15.000436 0.000000 304.061698 319.062134 :RTO004: 4 14.993570 0.000000 304.063294 319.056863 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.2434518 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5130524 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6787995 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7319909 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7271012 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 411.75563 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.5211955 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5217658 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6892501 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7223633 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7181610 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0053320 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0088465 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0113827 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0106137 :DIS : CHARGE DISTANCE ( 0.0113827 for atom 3 spin 1) 0.0093577 :BIG check (qbig,qrms,qtot) 0.379D-02 0.679D-02 0.936D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.803471913596102E-007 20 :PLANE: INTERSTITIAL TOTAL 56.07066 DISTAN 0.189D-01 % :CHARG: CLM CHARGE TOTAL 1.27457 DISTAN 0.166D+00 % :REDuction and DMIX in Broyd: 1.0815 0.2000 :INFO : Dynamic rescale 0.212D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Bounds 0.649D-01 0.200D+00 0.697D+01 0.649D-01 :DIRM : MEMORY 8/8 RESCALE 2.119 RED 0.986 PRED 0.015 NEXT 0.014 :INFO : DMIXM and Projections 0.649D-01 0.144D-01 :DIRP : |BROYD|= 0.358D-03 |PRATT|= 0.298D-02 ANGLE= 35.3 DEGREES :DIRB : |BROYD|= 0.119D-02 |PRATT|= 0.115D-01 ANGLE= 45.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.5206834 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5217948 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6892317 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7224029 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7181998 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76622.01239480 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 3.363 -1.249 3.122 0.000 partial forces :FOR003: 3.ATOM 19.522 -18.229 -6.987 0.000 partial forces :FOR004: 4.ATOM 20.273 -6.520 -12.432 14.626 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 3.122 0.000 -1.249 partial forces :FCA003: 3.ATOM -6.987 0.000 -18.229 partial forces :FCA004: 4.ATOM -6.520 -12.432 14.626 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 3.121962194 0.000000000 -1.249493721 partial forces :FGL003: 3.ATOM -6.986775649 0.000000000 -18.228839910 partial forces :FGL004: 4.ATOM -6.519639997 -12.432054156 14.625962429 partial forces ------- LaTiO3.scf0 -------- --------- :ITE029: 29. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23977E+00 :EFG001: EFG = -1.26166 *10**21 V / m**2 V20 TOT/SRF= 0.75799 0.01627 V22 TOT/SRF= 0.09336 -0.00366 V22M TOT/SRF= 0.81052 -0.00187 V21 TOT/SRF= -0.13983 0.00189 V21M TOT/SRF= 0.05204 -0.00373 -0.34427 0.81052 -0.13983 -1.26166 0.00000 0.00000 0.81052 -0.53098 0.05204 0.00000 0.36885 0.00000 -0.13983 0.05204 0.87525 0.00000 0.00000 0.89281 MAIN DIRECTIONS OF THE EFG -0.8962 1.0000 -0.1421 1.0000 0.9113 -0.0443 -0.0830 0.1825 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 131.6 :ETA001: ASYMM. ETA = 0.41529 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26436E+00 :EFG002: EFG = -10.52215 *10**21 V / m**2 V20 TOT/SRF= 1.38299 0.00361 V22 TOT/SRF= -2.80740 -0.00941 V22M TOT/SRF= -9.30958 -0.02901 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.60587 -9.30958 0.00000 -10.52215 0.00000 0.00000 -9.30958 2.00893 0.00000 0.00000 8.92521 0.00000 0.00000 0.00000 1.59694 0.00000 0.00000 1.59694 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7429 0.0000 0.7429 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 36.6 :ETA002: ASYMM. ETA = 0.69646 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71709E+00 :EFG003: EFG = 1.14312 *10**21 V / m**2 V20 TOT/SRF= 0.98997 0.64596 V22 TOT/SRF= -0.49943 0.09600 V22M TOT/SRF= 0.23137 0.06441 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.07099 0.23137 0.00000 -1.12198 0.00000 0.00000 0.23137 -0.07213 0.00000 0.00000 -0.02114 0.00000 0.00000 0.00000 1.14312 0.00000 0.00000 1.14312 MAIN DIRECTIONS OF THE EFG 1.0000 0.2204 0.0000 -0.2204 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 12.4 :ETA003: ASYMM. ETA = 0.96301 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.72086E+00 :EFG004: EFG = -1.48871 *10**21 V / m**2 V20 TOT/SRF= 0.46122 0.16427 V22 TOT/SRF= 0.37817 0.28751 V22M TOT/SRF= -0.43417 0.05991 V21 TOT/SRF= 0.78020 0.55155 V21M TOT/SRF= 0.88022 -0.02267 0.11188 -0.43417 0.78020 0.22904 0.00000 0.00000 -0.43417 -0.64446 0.88022 0.00000 -1.48871 0.00000 0.78020 0.88022 0.53257 0.00000 0.00000 1.25967 MAIN DIRECTIONS OF THE EFG 1.0000 0.5956 0.5525 -0.7871 1.0000 0.3363 -0.2878 -0.6654 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 39.1 :ETA004: ASYMM. ETA = 0.69229 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 49.386431135 1.509769879 49.363348500 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 43.553597282 -29.479410022 -32.060571126 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 38.627216833 -13.144202491 -20.136633251 30.229254415 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1688125E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1688125E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5070189E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5070189E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9213891E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9213891E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8553096E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8553096E-03 :DEN : DENSITY INTEGRAL = -29862.47394865 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.93159 -0.93159 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31628 -0.31628 :VZERO:v0,v0c,v0x -1.82712 -0.93159 -0.89553 v5,v5c,v5x -1.82712 -0.93159 -0.89553 :VZERY:v0,v0c,v0x -1.24500 -0.31628 -0.92873 v5,v5c,v5x -1.24500 -0.31628 -0.92873 :VZERX:v0,v0c,v0x -1.85953 -0.95686 -0.90267 v5,v5c,v5x -1.85953 -0.95686 -0.90267 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5360 E(BOTTOM)= -3.830 E(TOP)= -3.242 2 3 175 LOCAL ORBITAL :E1_0001: E( 1)= -1.7975 E(BOTTOM)= -2.238 E(TOP)= -1.357 1 2 175 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.190 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6780 E(BOTTOM)= -2.230 E(TOP)= -1.126 4 5 184 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3613 E(BOTTOM)= -1.199 E(TOP)= 0.476 3 4 194 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.371 E(TOP)= -200.000 2 -1 98 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6062 E(BOTTOM)= -1.535 E(TOP)= 0.322 1 2 188 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6041 E(BOTTOM)= -1.532 E(TOP)= 0.324 1 2 196 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4804735 -3.4801517 -3.4798604 -3.4795552 -1.7486265 :EIG00006: -1.7483016 -1.7442971 -1.7440418 -1.7436266 -1.7430960 :EIG00011: -1.7410107 -1.7389055 -1.7376826 -1.7346327 -1.7341799 :EIG00016: -1.7325534 -1.6463347 -1.6406288 -1.6385827 -1.6355393 :EIG00021: -0.7220076 -0.6796402 -0.6745377 -0.6604829 -0.6583149 :EIG00026: -0.6533934 -0.6373712 -0.6352270 -0.6226862 -0.6196589 :EIG00031: -0.6064267 -0.6053572 -0.4533867 -0.4521142 -0.4486619 :EIG00036: -0.4453925 -0.4330554 -0.4268410 -0.4247053 -0.4224860 :EIG00041: -0.4207399 -0.3942097 -0.3744935 -0.3721333 0.2621808 :EIG00046: 0.2649730 0.2748349 0.2854244 0.3211361 0.3216668 :EIG00051: 0.3255525 0.3516419 0.3538247 0.3578415 0.3610011 :EIG00056: 0.3638255 0.3732733 0.3786690 0.3849482 0.3899247 :EIG00061: 0.3932831 0.3966393 0.4067147 0.4231470 0.4442330 :EIG00066: 0.4474093 0.4524893 0.4653621 0.4701552 0.4733635 :EIG00071: 0.4897036 0.5021811 0.5060987 0.5100688 0.5154317 :EIG00076: 0.5200115 0.5313440 0.5411737 0.5449580 0.5495125 :EIG00081: 0.7656212 0.7726429 0.7781545 0.7937487 0.8535274 :EIG00086: 0.8598907 0.8752529 0.8820498 0.8921453 0.8940506 :EIG00091: 0.8956701 0.8977727 0.9048204 0.9060303 0.9116276 :EIG00096: 0.9167830 0.9181201 0.9219369 0.9248485 0.9271936 :EIG00101: 0.9278710 0.9283382 0.9294868 0.9308986 0.9329330 :EIG00106: 0.9361088 0.9372075 0.9385148 0.9394252 0.9413380 :EIG00111: 0.9418848 0.9422915 0.9448550 0.9465230 0.9475026 :EIG00116: 0.9485793 0.9495668 0.9506670 0.9526744 0.9540852 :EIG00121: 0.9620563 0.9705005 0.9762975 0.9791316 0.9825398 :EIG00126: 0.9950451 1.0015158 1.0055349 1.0124466 1.0282427 :EIG00131: 1.0643774 1.0742355 1.0771227 1.0871041 1.0910115 :EIG00136: 1.0984388 1.1130390 1.1204363 1.1411816 1.1724554 :EIG00141: 1.1788648 1.1815691 1.1865672 1.1887121 1.1940090 :EIG00146: 1.2031426 1.2163395 1.2209503 1.2240938 1.3628899 :EIG00151: 1.4363193 1.4374983 1.4958905 1.5274111 1.5668064 :EIG00156: 1.6603575 1.6666701 1.6944085 1.6992175 1.6998897 :EIG00161: 1.7086940 1.7148467 1.7317736 1.7575211 1.7775632 :EIG00166: 1.7850716 1.7885205 1.7915157 1.8025835 1.8295745 :EIG00171: 1.8406649 1.8636272 1.8748199 1.8887601 1.9166681 :EIG00176: 1.9351313 1.9515737 1.9580188 1.9698173 1.9932426 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.512867 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0714 5.9466 1.4494 0.0374 1.9812 1.9825 1.9829 0.2629 0.2879 0.3797 0.2967 0.2223 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9862 -3.4489 5.7807 -1.7244 0.0504 -0.5969 0.0056 -0.5882 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: 0.0852 0.3567 0.1659 0.3667 1.3990 0.6068 0.0318 0.3987 QXX QXY QYY QZZ UP TO R :VZZ001: -0.80746 1.05514 -0.70640 1.51386 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.680455 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9264 5.2180 0.3616 0.1667 1.7418 1.7380 1.7382 0.0618 0.0794 0.0652 0.0749 0.0802 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8811 -1.6325 4.9390 -0.4440 0.0141 -0.6074 0.0047 -0.6027 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: 0.0453 0.4483 0.2789 0.4542 0.3476 0.4338 0.1620 0.4755 QXX QXY QYY QZZ UP TO R :VZZ002: -3.63864 -9.40008 2.01007 1.62858 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.731916 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7061 4.0037 0.0169 0.0040 1.3413 1.3264 1.3359 0.0051 0.0024 0.0014 0.0035 0.0045 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: 1.6921 -0.6272 0.0433 -0.8011 0.0065 -1.2710 0.0018 -1.5325 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: 0.0139 0.3942 3.9604 0.4067 0.0104 0.5975 0.0021 0.5528 QXX QXY QYY QZZ UP TO R :VZZ003: -0.79335 0.14319 0.24197 0.55139 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.727024 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7053 4.0008 0.0160 0.0038 1.3361 1.3338 1.3308 0.0032 0.0026 0.0030 0.0040 0.0032 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6913 -0.6256 0.0401 -0.8139 0.0061 -1.2946 0.0017 -1.5577 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: 0.0140 0.3921 3.9607 0.4088 0.0099 0.5913 0.0020 0.5468 QXX QXY QYY QZZ UP TO R :VZZ004: -0.04619 -0.48381 -0.34622 0.39241 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 163.760848 :SUM : SUM OF EIGENVALUES = -75.621642367 :XSUM : SUM OF EIGENVALUES = -107.216313545 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.33191787009 Phidc= 5.32549537867 Eimp-TrlogGimp= 1.42486669735 Tr(Sigma*G)/2-Phidc= -3.99357750858 = 8.61003510556 sum_i Sigma_oo(i)*n(i)/2= 4.50620685365 *n/2= 4.58527021649 :EORB -1.17409023492 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.653652903 Ry :2S 001: 2S -38.344657778 Ry :2PP001: 2P* -31.812880684 Ry :2P 001: 2P -31.388816565 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 46.261413181 -2.757288042 -46.179169678 0.000000000 :1S 002: 1S -2844.601117494 Ry :2S 002: 2S -451.585435458 Ry :2PP002: 2P* -425.799804750 Ry :2P 002: 2P -395.434435120 Ry :3S 002: 3S -95.588944759 Ry :3PP002: 3P* -84.723043536 Ry :3P 002: 3P -78.804502843 Ry :3DD002: 3D* -59.782885480 Ry :3D 002: 3D -58.516704020 Ry :4S 002: 4S -18.294450331 Ry :4PP002: 4P* -14.297682454 Ry :4P 002: 4P -13.039955302 Ry :4DD002: 4D* -6.491644156 Ry :4D 002: 4D -6.273537288 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.460224277 11.201726038 25.071602484 0.000000000 :1S 003: 1S -36.462188638 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.560002692 6.604710486 7.653578763 -15.565160823 :1S 004: 1S -36.461930835 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99837857 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.715702 0.000000 8473.901404 8571.617107 :RTO002: 2 490.678097 0.000000 537553.482839 538044.160936 :RTO003: 3 15.000277 0.000000 304.061670 319.061947 :RTO004: 4 14.993269 0.000000 304.063264 319.056533 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.2438028 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5128667 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6788331 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7319161 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7270236 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 411.75446 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.5206834 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5217948 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6892317 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7224029 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7181998 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0054515 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0088172 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0112333 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0104612 :DIS : CHARGE DISTANCE ( 0.0112333 for atom 3 spin 1) 0.0092849 :BIG check (qbig,qrms,qtot) 0.374D-02 0.673D-02 0.928D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.807566536247981E-007 20 :PLANE: INTERSTITIAL TOTAL 56.07087 DISTAN 0.189D-01 % :CHARG: CLM CHARGE TOTAL 1.27457 DISTAN 0.165D+00 % :REDuction and DMIX in Broyd: 1.0816 0.2000 :INFO : Dynamic rescale 0.224D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Bounds 0.654D-01 0.200D+00 0.758D+01 0.654D-01 :DIRM : MEMORY 8/8 RESCALE 2.242 RED 0.993 PRED 0.014 NEXT 0.013 :INFO : DMIXM and Projections 0.654D-01 0.132D-01 :DIRP : |BROYD|= 0.464D-03 |PRATT|= 0.318D-02 ANGLE= 58.2 DEGREES :DIRB : |BROYD|= 0.756D-03 |PRATT|= 0.115D-01 ANGLE= 52.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.5207387 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5217781 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6891770 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7224238 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7182182 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76622.01306774 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 3.420 -1.248 3.184 0.000 partial forces :FOR003: 3.ATOM 19.568 -18.278 -6.989 0.000 partial forces :FOR004: 4.ATOM 20.338 -6.539 -12.483 14.664 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 3.184 0.000 -1.248 partial forces :FCA003: 3.ATOM -6.989 0.000 -18.278 partial forces :FCA004: 4.ATOM -6.539 -12.483 14.664 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 3.184178822 0.000000000 -1.247518163 partial forces :FGL003: 3.ATOM -6.988968642 0.000000000 -18.277683984 partial forces :FGL004: 4.ATOM -6.539492005 -12.483054488 14.664093592 partial forces ------- LaTiO3.scf0 -------- --------- :ITE030: 30. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23978E+00 :EFG001: EFG = -1.26171 *10**21 V / m**2 V20 TOT/SRF= 0.75785 0.01628 V22 TOT/SRF= 0.09336 -0.00366 V22M TOT/SRF= 0.81060 -0.00186 V21 TOT/SRF= -0.14022 0.00188 V21M TOT/SRF= 0.05231 -0.00373 -0.34418 0.81060 -0.14022 -1.26171 0.00000 0.00000 0.81060 -0.53090 0.05231 0.00000 0.36897 0.00000 -0.14022 0.05231 0.87509 0.00000 0.00000 0.89274 MAIN DIRECTIONS OF THE EFG -0.8962 1.0000 -0.1424 1.0000 0.9114 -0.0444 -0.0833 0.1829 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 131.6 :ETA001: ASYMM. ETA = 0.41512 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26436E+00 :EFG002: EFG = -10.52243 *10**21 V / m**2 V20 TOT/SRF= 1.38325 0.00361 V22 TOT/SRF= -2.80664 -0.00941 V22M TOT/SRF= -9.30995 -0.02902 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.60526 -9.30995 0.00000 -10.52243 0.00000 0.00000 -9.30995 2.00803 0.00000 0.00000 8.92519 0.00000 0.00000 0.00000 1.59724 0.00000 0.00000 1.59724 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7430 0.0000 0.7430 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 36.6 :ETA002: ASYMM. ETA = 0.69641 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71711E+00 :EFG003: EFG = 1.14326 *10**21 V / m**2 V20 TOT/SRF= 0.99010 0.64594 V22 TOT/SRF= -0.49919 0.09600 V22M TOT/SRF= 0.23131 0.06441 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.07082 0.23131 0.00000 -1.12181 0.00000 0.00000 0.23131 -0.07244 0.00000 0.00000 -0.02145 0.00000 0.00000 0.00000 1.14326 0.00000 0.00000 1.14326 MAIN DIRECTIONS OF THE EFG 1.0000 0.2204 0.0000 -0.2204 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 12.4 :ETA003: ASYMM. ETA = 0.96247 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.72087E+00 :EFG004: EFG = -1.48876 *10**21 V / m**2 V20 TOT/SRF= 0.46119 0.16426 V22 TOT/SRF= 0.37838 0.28750 V22M TOT/SRF= -0.43413 0.05991 V21 TOT/SRF= 0.78033 0.55152 V21M TOT/SRF= 0.88014 -0.02267 0.11211 -0.43413 0.78033 0.22900 0.00000 0.00000 -0.43413 -0.64465 0.88014 0.00000 -1.48876 0.00000 0.78033 0.88014 0.53254 0.00000 0.00000 1.25975 MAIN DIRECTIONS OF THE EFG 1.0000 0.5955 0.5528 -0.7872 1.0000 0.3361 -0.2882 -0.6653 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 39.1 :ETA004: ASYMM. ETA = 0.69235 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 49.544781834 1.458051930 49.523322703 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 43.525892051 -29.424842493 -32.073071620 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 38.585236066 -13.118292758 -20.102239791 30.209779754 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1688232E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1688232E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5070391E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5070391E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9212726E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9212726E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8552022E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8552022E-03 :DEN : DENSITY INTEGRAL = -29862.46807132 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.93161 -0.93161 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31627 -0.31627 :VZERO:v0,v0c,v0x -1.82713 -0.93161 -0.89553 v5,v5c,v5x -1.82713 -0.93161 -0.89553 :VZERY:v0,v0c,v0x -1.24501 -0.31627 -0.92873 v5,v5c,v5x -1.24501 -0.31627 -0.92873 :VZERX:v0,v0c,v0x -1.85955 -0.95687 -0.90267 v5,v5c,v5x -1.85955 -0.95687 -0.90267 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5360 E(BOTTOM)= -3.830 E(TOP)= -3.242 2 3 177 LOCAL ORBITAL :E1_0001: E( 1)= -1.7975 E(BOTTOM)= -2.238 E(TOP)= -1.357 1 2 178 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.190 E(TOP)= -200.000 0 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6780 E(BOTTOM)= -2.230 E(TOP)= -1.126 4 5 184 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3614 E(BOTTOM)= -1.199 E(TOP)= 0.476 3 4 188 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.371 E(TOP)= -200.000 2 -1 99 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6062 E(BOTTOM)= -1.534 E(TOP)= 0.322 1 2 196 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6041 E(BOTTOM)= -1.532 E(TOP)= 0.324 1 2 189 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4804777 -3.4801559 -3.4798647 -3.4795595 -1.7486314 :EIG00006: -1.7483067 -1.7443016 -1.7440440 -1.7436318 -1.7430992 :EIG00011: -1.7410129 -1.7389083 -1.7376814 -1.7346323 -1.7341794 :EIG00016: -1.7325524 -1.6463529 -1.6406470 -1.6386013 -1.6355580 :EIG00021: -0.7219884 -0.6796149 -0.6745157 -0.6604615 -0.6582917 :EIG00026: -0.6533720 -0.6373473 -0.6352009 -0.6226602 -0.6196328 :EIG00031: -0.6063980 -0.6053289 -0.4533951 -0.4521235 -0.4486727 :EIG00036: -0.4454041 -0.4330693 -0.4268508 -0.4247154 -0.4224955 :EIG00041: -0.4207478 -0.3942128 -0.3744970 -0.3721379 0.2622060 :EIG00046: 0.2649909 0.2748584 0.2854487 0.3211605 0.3216897 :EIG00051: 0.3255757 0.3516621 0.3538444 0.3578621 0.3610225 :EIG00056: 0.3638450 0.3732928 0.3786908 0.3849676 0.3899474 :EIG00061: 0.3933074 0.3966632 0.4067370 0.4231700 0.4442569 :EIG00066: 0.4474384 0.4525138 0.4653867 0.4701804 0.4733881 :EIG00071: 0.4897284 0.5022056 0.5061241 0.5100947 0.5154595 :EIG00076: 0.5200368 0.5313699 0.5412016 0.5449873 0.5495415 :EIG00081: 0.7656252 0.7726464 0.7781584 0.7937513 0.8535296 :EIG00086: 0.8598924 0.8752541 0.8820502 0.8921415 0.8940395 :EIG00091: 0.8956632 0.8977631 0.9048079 0.9060194 0.9116044 :EIG00096: 0.9167623 0.9180990 0.9219138 0.9248232 0.9271727 :EIG00101: 0.9278482 0.9283175 0.9294633 0.9308751 0.9329082 :EIG00106: 0.9360861 0.9371886 0.9384920 0.9394020 0.9413147 :EIG00111: 0.9418609 0.9422663 0.9448307 0.9465043 0.9474809 :EIG00116: 0.9485570 0.9495475 0.9506435 0.9526509 0.9540744 :EIG00121: 0.9620420 0.9704944 0.9762978 0.9791309 0.9825397 :EIG00126: 0.9950459 1.0015116 1.0055348 1.0124466 1.0282401 :EIG00131: 1.0643837 1.0742375 1.0771283 1.0871021 1.0910067 :EIG00136: 1.0984404 1.1130420 1.1204348 1.1411795 1.1724512 :EIG00141: 1.1788589 1.1815763 1.1865734 1.1887171 1.1940139 :EIG00146: 1.2031448 1.2163385 1.2209499 1.2240908 1.3628997 :EIG00151: 1.4363275 1.4375065 1.4958987 1.5274211 1.5668149 :EIG00156: 1.6603657 1.6666783 1.6944192 1.6992288 1.6999014 :EIG00161: 1.7087064 1.7148549 1.7317792 1.7575365 1.7775851 :EIG00166: 1.7850824 1.7885316 1.7915298 1.8025965 1.8295829 :EIG00171: 1.8406747 1.8636365 1.8748294 1.8887683 1.9166777 :EIG00176: 1.9351391 1.9515854 1.9580280 1.9698262 1.9932508 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.512957 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0714 5.9466 1.4494 0.0374 1.9812 1.9826 1.9829 0.2629 0.2879 0.3797 0.2967 0.2223 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9862 -3.4489 5.7808 -1.7244 0.0504 -0.5969 0.0056 -0.5881 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: 0.0852 0.3567 0.1659 0.3667 1.3990 0.6068 0.0318 0.3987 QXX QXY QYY QZZ UP TO R :VZZ001: -0.80720 1.05493 -0.70636 1.51356 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.680511 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9264 5.2180 0.3617 0.1668 1.7418 1.7380 1.7382 0.0618 0.0794 0.0652 0.0749 0.0802 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8811 -1.6325 4.9390 -0.4440 0.0141 -0.6073 0.0047 -0.6027 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: 0.0453 0.4483 0.2789 0.4542 0.3476 0.4339 0.1620 0.4755 QXX QXY QYY QZZ UP TO R :VZZ002: -3.63860 -9.40020 2.00991 1.62869 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.731844 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7061 4.0036 0.0169 0.0040 1.3413 1.3264 1.3359 0.0051 0.0024 0.0014 0.0035 0.0045 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: 1.6921 -0.6271 0.0433 -0.8012 0.0065 -1.2710 0.0018 -1.5325 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: 0.0139 0.3942 3.9603 0.4067 0.0104 0.5975 0.0021 0.5528 QXX QXY QYY QZZ UP TO R :VZZ003: -0.79332 0.14322 0.24217 0.55115 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.726938 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7053 4.0007 0.0160 0.0038 1.3361 1.3337 1.3308 0.0032 0.0026 0.0030 0.0040 0.0032 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6913 -0.6256 0.0401 -0.8139 0.0061 -1.2946 0.0017 -1.5577 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: 0.0140 0.3922 3.9606 0.4089 0.0099 0.5913 0.0020 0.5468 QXX QXY QYY QZZ UP TO R :VZZ004: -0.04622 -0.48387 -0.34613 0.39235 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 163.760733 :SUM : SUM OF EIGENVALUES = -75.619876329 :XSUM : SUM OF EIGENVALUES = -107.212731731 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.33191787009 Phidc= 5.32549537867 Eimp-TrlogGimp= 1.42486669735 Tr(Sigma*G)/2-Phidc= -3.99357750858 = 8.61003510556 sum_i Sigma_oo(i)*n(i)/2= 4.50620685365 *n/2= 4.58527021649 :EORB -1.17409023492 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.653681122 Ry :2S 001: 2S -38.344683904 Ry :2PP001: 2P* -31.812907413 Ry :2P 001: 2P -31.388843243 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 46.414995165 -2.713038241 -46.335636390 0.000000000 :1S 002: 1S -2844.601175361 Ry :2S 002: 2S -451.585490129 Ry :2PP002: 2P* -425.799860190 Ry :2P 002: 2P -395.434490294 Ry :3S 002: 3S -95.588992141 Ry :3PP002: 3P* -84.723091284 Ry :3P 002: 3P -78.804550191 Ry :3DD002: 3D* -59.782933881 Ry :3D 002: 3D -58.516752284 Ry :4S 002: 4S -18.294487588 Ry :4PP002: 4P* -14.297719208 Ry :4P 002: 4P -13.039991378 Ry :4DD002: 4D* -6.491678831 Ry :4D 002: 4D -6.273571735 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.464630549 11.202823932 25.075938011 0.000000000 :1S 003: 1S -36.462121587 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.567907820 6.603146423 7.657666161 -15.573240097 :1S 004: 1S -36.461869084 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99837859 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.716147 0.000000 8473.901480 8571.617628 :RTO002: 2 490.679787 0.000000 537553.485246 538044.165033 :RTO003: 3 15.000300 0.000000 304.061622 319.061922 :RTO004: 4 14.993065 0.000000 304.063219 319.056284 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.2441612 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5129570 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6788895 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7318441 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7269382 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 411.75443 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.5207387 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5217781 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6891770 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7224238 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7182182 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0053916 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0087424 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0110949 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0103130 :DIS : CHARGE DISTANCE ( 0.0110949 for atom 3 spin 1) 0.0091710 :BIG check (qbig,qrms,qtot) 0.370D-02 0.664D-02 0.917D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.774653089600173E-007 20 :PLANE: INTERSTITIAL TOTAL 56.07206 DISTAN 0.188D-01 % :CHARG: CLM CHARGE TOTAL 1.27457 DISTAN 0.164D+00 % :REDuction and DMIX in Broyd: 1.0818 0.2000 :INFO : Dynamic rescale 0.246D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Bounds 0.660D-01 0.200D+00 0.798D+01 0.660D-01 :DIRM : MEMORY 8/8 RESCALE 2.459 RED 0.992 PRED 0.013 NEXT 0.013 :INFO : DMIXM and Projections 0.660D-01 0.125D-01 :DIRP : |BROYD|= 0.328D-03 |PRATT|= 0.349D-02 ANGLE= 53.0 DEGREES :DIRB : |BROYD|= 0.524D-03 |PRATT|= 0.116D-01 ANGLE= 80.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.5207386 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5217815 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6891695 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7224248 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7182198 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76622.01320419 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 3.426 -1.255 3.188 0.000 partial forces :FOR003: 3.ATOM 19.519 -18.222 -6.997 0.000 partial forces :FOR004: 4.ATOM 20.287 -6.515 -12.445 14.637 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 3.188 0.000 -1.255 partial forces :FCA003: 3.ATOM -6.997 0.000 -18.222 partial forces :FCA004: 4.ATOM -6.515 -12.445 14.637 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 3.187686313 0.000000000 -1.254986311 partial forces :FGL003: 3.ATOM -6.997133609 0.000000000 -18.222018561 partial forces :FGL004: 4.ATOM -6.515146335 -12.444573630 14.636539657 partial forces ------- LaTiO3.scf0 -------- --------- :ITE031: 31. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23978E+00 :EFG001: EFG = -1.26137 *10**21 V / m**2 V20 TOT/SRF= 0.75756 0.01628 V22 TOT/SRF= 0.09343 -0.00366 V22M TOT/SRF= 0.81042 -0.00187 V21 TOT/SRF= -0.14028 0.00188 V21M TOT/SRF= 0.05228 -0.00373 -0.34395 0.81042 -0.14028 -1.26137 0.00000 0.00000 0.81042 -0.53081 0.05228 0.00000 0.36894 0.00000 -0.14028 0.05228 0.87475 0.00000 0.00000 0.89243 MAIN DIRECTIONS OF THE EFG -0.8961 1.0000 -0.1426 1.0000 0.9114 -0.0445 -0.0833 0.1831 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 131.6 :ETA001: ASYMM. ETA = 0.41502 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26436E+00 :EFG002: EFG = -10.52336 *10**21 V / m**2 V20 TOT/SRF= 1.38357 0.00361 V22 TOT/SRF= -2.80644 -0.00941 V22M TOT/SRF= -9.31079 -0.02902 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.60524 -9.31079 0.00000 -10.52336 0.00000 0.00000 -9.31079 2.00764 0.00000 0.00000 8.92575 0.00000 0.00000 0.00000 1.59761 0.00000 0.00000 1.59761 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7430 0.0000 0.7430 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 36.6 :ETA002: ASYMM. ETA = 0.69637 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71711E+00 :EFG003: EFG = 1.14533 *10**21 V / m**2 V20 TOT/SRF= 0.99188 0.64596 V22 TOT/SRF= -0.49897 0.09600 V22M TOT/SRF= 0.23130 0.06441 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.07163 0.23130 0.00000 -1.12264 0.00000 0.00000 0.23130 -0.07369 0.00000 0.00000 -0.02269 0.00000 0.00000 0.00000 1.14533 0.00000 0.00000 1.14533 MAIN DIRECTIONS OF THE EFG 1.0000 0.2205 0.0000 -0.2205 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 12.4 :ETA003: ASYMM. ETA = 0.96038 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.72088E+00 :EFG004: EFG = -1.48978 *10**21 V / m**2 V20 TOT/SRF= 0.46166 0.16427 V22 TOT/SRF= 0.37922 0.28751 V22M TOT/SRF= -0.43412 0.05992 V21 TOT/SRF= 0.78188 0.55154 V21M TOT/SRF= 0.88011 -0.02267 0.11268 -0.43412 0.78188 0.22841 0.00000 0.00000 -0.43412 -0.64576 0.88011 0.00000 -1.48978 0.00000 0.78188 0.88011 0.53308 0.00000 0.00000 1.26137 MAIN DIRECTIONS OF THE EFG 1.0000 0.5955 0.5539 -0.7882 1.0000 0.3354 -0.2896 -0.6653 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 39.1 :ETA004: ASYMM. ETA = 0.69336 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 49.395316782 1.412212157 49.375125082 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 43.503004746 -29.395031292 -32.069355424 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 38.549427664 -13.110130946 -20.078613936 30.183308338 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1688353E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1688353E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5070560E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5070560E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9210908E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9210908E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8550278E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8550278E-03 :DEN : DENSITY INTEGRAL = -29862.47120071 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.93161 -0.93161 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31628 -0.31628 :VZERO:v0,v0c,v0x -1.82714 -0.93161 -0.89553 v5,v5c,v5x -1.82714 -0.93161 -0.89553 :VZERY:v0,v0c,v0x -1.24501 -0.31628 -0.92874 v5,v5c,v5x -1.24501 -0.31628 -0.92874 :VZERX:v0,v0c,v0x -1.85955 -0.95688 -0.90267 v5,v5c,v5x -1.85955 -0.95688 -0.90267 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5360 E(BOTTOM)= -3.829 E(TOP)= -3.242 2 3 177 LOCAL ORBITAL :E1_0001: E( 1)= -1.7975 E(BOTTOM)= -2.238 E(TOP)= -1.357 1 2 175 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.190 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6780 E(BOTTOM)= -2.230 E(TOP)= -1.126 4 5 186 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3614 E(BOTTOM)= -1.199 E(TOP)= 0.476 3 4 193 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.371 E(TOP)= -200.000 2 -1 100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6062 E(BOTTOM)= -1.534 E(TOP)= 0.322 1 2 190 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6041 E(BOTTOM)= -1.532 E(TOP)= 0.324 1 2 189 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4804724 -3.4801506 -3.4798593 -3.4795541 -1.7486273 :EIG00006: -1.7483025 -1.7442969 -1.7440389 -1.7436276 -1.7430947 :EIG00011: -1.7410079 -1.7389032 -1.7376767 -1.7346275 -1.7341746 :EIG00016: -1.7325477 -1.6463465 -1.6406406 -1.6385949 -1.6355516 :EIG00021: -0.7219866 -0.6796140 -0.6745143 -0.6604600 -0.6582907 :EIG00026: -0.6533707 -0.6373465 -0.6352004 -0.6226594 -0.6196320 :EIG00031: -0.6063977 -0.6053285 -0.4533896 -0.4521178 -0.4486669 :EIG00036: -0.4453983 -0.4330631 -0.4268450 -0.4247097 -0.4224898 :EIG00041: -0.4207424 -0.3942083 -0.3744922 -0.3721330 0.2622059 :EIG00046: 0.2649936 0.2748582 0.2854483 0.3211592 0.3216884 :EIG00051: 0.3255743 0.3516641 0.3538464 0.3578638 0.3610240 :EIG00056: 0.3638471 0.3732950 0.3786924 0.3849700 0.3899489 :EIG00061: 0.3933082 0.3966639 0.4067383 0.4231719 0.4442585 :EIG00066: 0.4474373 0.4525152 0.4653882 0.4701816 0.4733895 :EIG00071: 0.4897298 0.5022071 0.5061255 0.5100951 0.5154589 :EIG00076: 0.5200374 0.5313709 0.5412016 0.5449869 0.5495412 :EIG00081: 0.7656299 0.7726516 0.7781633 0.7937562 0.8535343 :EIG00086: 0.8598967 0.8752588 0.8820552 0.8921466 0.8940456 :EIG00091: 0.8956689 0.8977689 0.9048139 0.9060256 0.9116121 :EIG00096: 0.9167697 0.9181065 0.9219210 0.9248305 0.9271798 :EIG00101: 0.9278555 0.9283246 0.9294704 0.9308824 0.9329154 :EIG00106: 0.9360936 0.9371954 0.9384996 0.9394095 0.9413220 :EIG00111: 0.9418685 0.9422742 0.9448383 0.9465111 0.9474880 :EIG00116: 0.9485640 0.9495541 0.9506506 0.9526580 0.9540801 :EIG00121: 0.9620482 0.9704998 0.9763020 0.9791357 0.9825444 :EIG00126: 0.9950506 1.0015173 1.0055400 1.0124512 1.0282454 :EIG00131: 1.0643884 1.0742423 1.0771322 1.0871079 1.0910124 :EIG00136: 1.0984449 1.1130464 1.1204400 1.1411846 1.1724571 :EIG00141: 1.1788652 1.1815791 1.1865764 1.1887210 1.1940179 :EIG00146: 1.2031495 1.2163437 1.2209549 1.2240964 1.3629037 :EIG00151: 1.4363322 1.4375112 1.4959034 1.5274258 1.5668197 :EIG00156: 1.6603695 1.6666820 1.6944234 1.6992331 1.6999056 :EIG00161: 1.7087114 1.7148593 1.7317843 1.7575411 1.7775888 :EIG00166: 1.7850874 1.7885365 1.7915341 1.8026018 1.8295884 :EIG00171: 1.8406800 1.8636412 1.8748341 1.8887731 1.9166827 :EIG00176: 1.9351439 1.9515898 1.9580332 1.9698305 1.9932559 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.512833 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0714 5.9466 1.4494 0.0374 1.9812 1.9825 1.9829 0.2629 0.2879 0.3797 0.2967 0.2223 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9862 -3.4489 5.7807 -1.7244 0.0504 -0.5969 0.0056 -0.5881 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: 0.0852 0.3567 0.1659 0.3667 1.3990 0.6068 0.0318 0.3987 QXX QXY QYY QZZ UP TO R :VZZ001: -0.80706 1.05487 -0.70632 1.51338 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.680496 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9264 5.2180 0.3616 0.1667 1.7418 1.7380 1.7382 0.0618 0.0794 0.0652 0.0749 0.0802 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8811 -1.6325 4.9391 -0.4440 0.0141 -0.6073 0.0047 -0.6027 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: 0.0453 0.4483 0.2789 0.4542 0.3476 0.4339 0.1620 0.4755 QXX QXY QYY QZZ UP TO R :VZZ002: -3.63851 -9.40016 2.00984 1.62868 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.731858 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7061 4.0036 0.0169 0.0040 1.3413 1.3264 1.3359 0.0051 0.0024 0.0014 0.0035 0.0045 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: 1.6921 -0.6271 0.0433 -0.8011 0.0065 -1.2710 0.0018 -1.5325 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: 0.0139 0.3942 3.9603 0.4067 0.0104 0.5975 0.0021 0.5528 QXX QXY QYY QZZ UP TO R :VZZ003: -0.79327 0.14322 0.24222 0.55105 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.726951 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7053 4.0007 0.0160 0.0038 1.3361 1.3338 1.3308 0.0032 0.0026 0.0030 0.0040 0.0032 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6913 -0.6256 0.0401 -0.8139 0.0061 -1.2946 0.0017 -1.5577 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: 0.0140 0.3921 3.9606 0.4089 0.0099 0.5913 0.0020 0.5468 QXX QXY QYY QZZ UP TO R :VZZ004: -0.04624 -0.48387 -0.34608 0.39232 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 163.760540 :SUM : SUM OF EIGENVALUES = -75.619594548 :XSUM : SUM OF EIGENVALUES = -107.212201304 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.33191787009 Phidc= 5.32549537867 Eimp-TrlogGimp= 1.42486669735 Tr(Sigma*G)/2-Phidc= -3.99357750858 = 8.61003510556 sum_i Sigma_oo(i)*n(i)/2= 4.50620685365 *n/2= 4.58527021649 :EORB -1.17409023492 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.653678256 Ry :2S 001: 2S -38.344674317 Ry :2PP001: 2P* -31.812898506 Ry :2P 001: 2P -31.388834293 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 46.282482540 -2.668913585 -46.205466022 0.000000000 :1S 002: 1S -2844.601152889 Ry :2S 002: 2S -451.585470078 Ry :2PP002: 2P* -425.799839643 Ry :2P 002: 2P -395.434469925 Ry :3S 002: 3S -95.588976681 Ry :3PP002: 3P* -84.723075587 Ry :3P 002: 3P -78.804534750 Ry :3DD002: 3D* -59.782917776 Ry :3D 002: 3D -58.516736266 Ry :4S 002: 4S -18.294477787 Ry :4PP002: 4P* -14.297709531 Ry :4P 002: 4P -13.039981920 Ry :4DD002: 4D* -6.491669715 Ry :4D 002: 4D -6.273562686 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.465004037 11.201824217 25.076793674 0.000000000 :1S 003: 1S -36.462132966 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.568079417 6.602949266 7.657476653 -15.573621466 :1S 004: 1S -36.461880817 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99837859 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.715902 0.000000 8473.901558 8571.617460 :RTO002: 2 490.669199 0.000000 537553.484022 538044.153221 :RTO003: 3 15.000338 0.000000 304.061640 319.061978 :RTO004: 4 14.993091 0.000000 304.063238 319.056329 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.2440296 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5128332 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6788745 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7318582 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7269506 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 411.75390 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.5207386 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5217815 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6891695 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7224248 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7182198 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0054676 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0087593 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0111274 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0103446 :DIS : CHARGE DISTANCE ( 0.0111274 for atom 3 spin 1) 0.0092087 :BIG check (qbig,qrms,qtot) 0.371D-02 0.667D-02 0.921D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.774713737912241E-007 20 :PLANE: INTERSTITIAL TOTAL 56.07267 DISTAN 0.188D-01 % :CHARG: CLM CHARGE TOTAL 1.27457 DISTAN 0.164D+00 % :REDuction and DMIX in Broyd: 1.0818 0.2000 :INFO : Dynamic rescale 0.273D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Bounds 0.658D-01 0.200D+00 0.164D+02 0.658D-01 :DIRM : MEMORY 8/8 RESCALE 2.729 RED 1.002 PRED 0.013 NEXT 0.006 :INFO : DMIXM and Projections 0.658D-01 0.611D-02 :DIRP : |BROYD|= 0.103D-02 |PRATT|= 0.387D-02 ANGLE= 63.1 DEGREES :DIRB : |BROYD|= 0.132D-02 |PRATT|= 0.117D-01 ANGLE= 79.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.5214699 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5216995 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6890855 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7224227 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7182124 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76622.01337740 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 3.410 -1.257 3.170 0.000 partial forces :FOR003: 3.ATOM 19.491 -18.193 -6.993 0.000 partial forces :FOR004: 4.ATOM 20.250 -6.507 -12.421 14.610 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 3.170 0.000 -1.257 partial forces :FCA003: 3.ATOM -6.993 0.000 -18.193 partial forces :FCA004: 4.ATOM -6.507 -12.421 14.610 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 3.169659060 0.000000000 -1.256701428 partial forces :FGL003: 3.ATOM -6.992561750 0.000000000 -18.193207075 partial forces :FGL004: 4.ATOM -6.507181680 -12.421137283 14.609686872 partial forces ------- LaTiO3.scf0 -------- --------- :ITE032: 32. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23978E+00 :EFG001: EFG = -1.25840 *10**21 V / m**2 V20 TOT/SRF= 0.75479 0.01623 V22 TOT/SRF= 0.09421 -0.00364 V22M TOT/SRF= 0.80893 -0.00189 V21 TOT/SRF= -0.14029 0.00189 V21M TOT/SRF= 0.05223 -0.00374 -0.34157 0.80893 -0.14029 -1.25840 0.00000 0.00000 0.80893 -0.52999 0.05223 0.00000 0.36906 0.00000 -0.14029 0.05223 0.87156 0.00000 0.00000 0.88935 MAIN DIRECTIONS OF THE EFG -0.8951 1.0000 -0.1436 1.0000 0.9105 -0.0450 -0.0835 0.1846 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 131.5 :ETA001: ASYMM. ETA = 0.41345 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26438E+00 :EFG002: EFG = -10.52372 *10**21 V / m**2 V20 TOT/SRF= 1.38383 0.00361 V22 TOT/SRF= -2.80612 -0.00941 V22M TOT/SRF= -9.31110 -0.02902 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.60508 -9.31110 0.00000 -10.52372 0.00000 0.00000 -9.31110 2.00716 0.00000 0.00000 8.92580 0.00000 0.00000 0.00000 1.59792 0.00000 0.00000 1.59792 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7431 0.0000 0.7431 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 36.6 :ETA002: ASYMM. ETA = 0.69632 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71714E+00 :EFG003: EFG = 1.14726 *10**21 V / m**2 V20 TOT/SRF= 0.99356 0.64600 V22 TOT/SRF= -0.49913 0.09600 V22M TOT/SRF= 0.23136 0.06441 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.07276 0.23136 0.00000 -1.12377 0.00000 0.00000 0.23136 -0.07450 0.00000 0.00000 -0.02349 0.00000 0.00000 0.00000 1.14726 0.00000 0.00000 1.14726 MAIN DIRECTIONS OF THE EFG 1.0000 0.2205 0.0000 -0.2205 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 12.4 :ETA003: ASYMM. ETA = 0.95905 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.72091E+00 :EFG004: EFG = -1.49092 *10**21 V / m**2 V20 TOT/SRF= 0.46211 0.16429 V22 TOT/SRF= 0.37999 0.28751 V22M TOT/SRF= -0.43417 0.05992 V21 TOT/SRF= 0.78347 0.55157 V21M TOT/SRF= 0.88019 -0.02267 0.11319 -0.43417 0.78347 0.22789 0.00000 0.00000 -0.43417 -0.64679 0.88019 0.00000 -1.49092 0.00000 0.78347 0.88019 0.53359 0.00000 0.00000 1.26302 MAIN DIRECTIONS OF THE EFG 1.0000 0.5956 0.5550 -0.7891 1.0000 0.3347 -0.2909 -0.6653 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 39.1 :ETA004: ASYMM. ETA = 0.69429 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 48.482760213 1.315154823 48.464919330 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 43.461826864 -29.364253027 -32.041707797 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 38.475808332 -13.092875560 -20.020851686 30.135194278 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1688533E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1688533E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5070959E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5070959E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9209470E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9209470E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8549198E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8549198E-03 :DEN : DENSITY INTEGRAL = -29862.45642693 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.93165 -0.93165 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31629 -0.31629 :VZERO:v0,v0c,v0x -1.82718 -0.93165 -0.89553 v5,v5c,v5x -1.82718 -0.93165 -0.89553 :VZERY:v0,v0c,v0x -1.24504 -0.31629 -0.92875 v5,v5c,v5x -1.24504 -0.31629 -0.92875 :VZERX:v0,v0c,v0x -1.85959 -0.95691 -0.90268 v5,v5c,v5x -1.85959 -0.95691 -0.90268 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5360 E(BOTTOM)= -3.830 E(TOP)= -3.243 2 3 182 LOCAL ORBITAL :E1_0001: E( 1)= -1.7975 E(BOTTOM)= -2.238 E(TOP)= -1.357 1 2 172 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.190 E(TOP)= -200.000 0 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6780 E(BOTTOM)= -2.230 E(TOP)= -1.126 4 5 181 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3614 E(BOTTOM)= -1.199 E(TOP)= 0.476 3 4 189 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.371 E(TOP)= -200.000 2 -1 97 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6061 E(BOTTOM)= -1.534 E(TOP)= 0.322 1 2 192 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6041 E(BOTTOM)= -1.532 E(TOP)= 0.324 1 2 194 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4805105 -3.4801887 -3.4798975 -3.4795923 -1.7486502 :EIG00006: -1.7483253 -1.7443232 -1.7440725 -1.7436513 -1.7431254 :EIG00011: -1.7410440 -1.7389373 -1.7377218 -1.7346706 -1.7342197 :EIG00016: -1.7325937 -1.6463578 -1.6406529 -1.6386067 -1.6355636 :EIG00021: -0.7219702 -0.6795946 -0.6744962 -0.6604427 -0.6582719 :EIG00026: -0.6533539 -0.6373288 -0.6351813 -0.6226399 -0.6196127 :EIG00031: -0.6063773 -0.6053090 -0.4533898 -0.4521191 -0.4486689 :EIG00036: -0.4454014 -0.4330670 -0.4268463 -0.4247112 -0.4224914 :EIG00041: -0.4207434 -0.3942076 -0.3744911 -0.3721328 0.2622214 :EIG00046: 0.2650114 0.2748710 0.2854620 0.3211678 0.3216956 :EIG00051: 0.3255813 0.3516826 0.3538640 0.3578816 0.3610404 :EIG00056: 0.3638633 0.3733100 0.3787082 0.3849852 0.3899669 :EIG00061: 0.3933256 0.3966796 0.4067573 0.4231904 0.4442780 :EIG00066: 0.4474544 0.4525365 0.4654093 0.4702038 0.4734099 :EIG00071: 0.4897512 0.5022283 0.5061467 0.5101138 0.5154766 :EIG00076: 0.5200563 0.5313911 0.5412212 0.5450069 0.5495612 :EIG00081: 0.7656137 0.7726416 0.7781508 0.7937406 0.8535218 :EIG00086: 0.8598749 0.8752431 0.8820390 0.8921279 0.8940272 :EIG00091: 0.8956481 0.8977462 0.9047963 0.9060137 0.9115854 :EIG00096: 0.9167458 0.9180805 0.9218930 0.9248001 0.9271550 :EIG00101: 0.9278262 0.9282960 0.9294413 0.9308547 0.9328843 :EIG00106: 0.9360656 0.9371674 0.9384721 0.9393807 0.9412913 :EIG00111: 0.9418371 0.9422427 0.9448088 0.9464870 0.9474592 :EIG00116: 0.9485326 0.9495240 0.9506204 0.9526280 0.9540512 :EIG00121: 0.9620328 0.9704829 0.9762824 0.9791216 0.9825249 :EIG00126: 0.9950424 1.0015167 1.0055447 1.0124392 1.0282526 :EIG00131: 1.0644003 1.0742516 1.0771147 1.0871163 1.0910121 :EIG00136: 1.0984505 1.1130502 1.1204372 1.1411829 1.1724615 :EIG00141: 1.1788710 1.1815638 1.1865631 1.1887158 1.1940159 :EIG00146: 1.2031554 1.2163483 1.2209603 1.2241024 1.3629176 :EIG00151: 1.4363471 1.4375260 1.4959175 1.5274414 1.5668336 :EIG00156: 1.6603836 1.6666960 1.6944361 1.6992456 1.6999189 :EIG00161: 1.7087259 1.7148717 1.7317988 1.7575577 1.7776046 :EIG00166: 1.7851018 1.7885498 1.7915488 1.8026152 1.8296008 :EIG00171: 1.8406882 1.8636527 1.8748455 1.8887847 1.9166935 :EIG00176: 1.9351561 1.9516060 1.9580468 1.9698483 1.9932681 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.513128 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0714 5.9467 1.4496 0.0374 1.9812 1.9826 1.9829 0.2629 0.2879 0.3797 0.2967 0.2223 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9862 -3.4489 5.7808 -1.7244 0.0504 -0.5969 0.0056 -0.5881 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: 0.0852 0.3567 0.1659 0.3667 1.3992 0.6068 0.0318 0.3988 QXX QXY QYY QZZ UP TO R :VZZ001: -0.80810 1.05551 -0.70668 1.51478 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.680577 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9264 5.2180 0.3617 0.1668 1.7418 1.7380 1.7382 0.0618 0.0794 0.0652 0.0749 0.0802 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8811 -1.6325 4.9391 -0.4440 0.0141 -0.6073 0.0047 -0.6027 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: 0.0453 0.4483 0.2789 0.4542 0.3476 0.4339 0.1620 0.4755 QXX QXY QYY QZZ UP TO R :VZZ002: -3.63854 -9.40029 2.00994 1.62860 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.731791 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7060 4.0035 0.0169 0.0040 1.3413 1.3264 1.3359 0.0051 0.0024 0.0014 0.0035 0.0045 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: 1.6921 -0.6271 0.0433 -0.8012 0.0065 -1.2710 0.0018 -1.5325 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: 0.0139 0.3943 3.9603 0.4067 0.0104 0.5975 0.0021 0.5529 QXX QXY QYY QZZ UP TO R :VZZ003: -0.79342 0.14322 0.24192 0.55150 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.726942 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7053 4.0007 0.0160 0.0038 1.3361 1.3337 1.3308 0.0032 0.0026 0.0030 0.0040 0.0032 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6913 -0.6256 0.0401 -0.8140 0.0061 -1.2946 0.0017 -1.5577 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: 0.0140 0.3921 3.9606 0.4089 0.0099 0.5913 0.0020 0.5468 QXX QXY QYY QZZ UP TO R :VZZ004: -0.04618 -0.48382 -0.34633 0.39251 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 163.761142 :SUM : SUM OF EIGENVALUES = -75.618711344 :XSUM : SUM OF EIGENVALUES = -107.210648878 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.33191787009 Phidc= 5.32549537867 Eimp-TrlogGimp= 1.42486669735 Tr(Sigma*G)/2-Phidc= -3.99357750858 = 8.61003510556 sum_i Sigma_oo(i)*n(i)/2= 4.50620685365 *n/2= 4.58527021649 :EORB -1.17409023492 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.653742255 Ry :2S 001: 2S -38.344735236 Ry :2PP001: 2P* -31.812959996 Ry :2P 001: 2P -31.388895736 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 45.468611463 -2.588199986 -45.394887920 0.000000000 :1S 002: 1S -2844.601248217 Ry :2S 002: 2S -451.585560660 Ry :2PP002: 2P* -425.799931266 Ry :2P 002: 2P -395.434561176 Ry :3S 002: 3S -95.589056019 Ry :3PP002: 3P* -84.723155527 Ry :3P 002: 3P -78.804613962 Ry :3DD002: 3D* -59.782998777 Ry :3D 002: 3D -58.516817032 Ry :4S 002: 4S -18.294534191 Ry :4PP002: 4P* -14.297764687 Ry :4P 002: 4P -13.040035427 Ry :4DD002: 4D* -6.491719710 Ry :4D 002: 4D -6.273612115 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.462226175 11.208846116 25.070612981 0.000000000 :1S 003: 1S -36.462109837 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.566100614 6.606099389 7.655415404 -15.570939531 :1S 004: 1S -36.461865863 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99837865 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.716365 0.000000 8473.901632 8571.617997 :RTO002: 2 490.677639 0.000000 537553.488897 538044.166536 :RTO003: 3 15.000083 0.000000 304.061640 319.061723 :RTO004: 4 14.993376 0.000000 304.063247 319.056623 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.2440508 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5131281 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6789556 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7317913 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7269419 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 411.75509 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.5214699 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5216995 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6890855 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7224227 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7182124 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0052480 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0086125 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0110570 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0103452 :DIS : CHARGE DISTANCE ( 0.0110570 for atom 3 spin 1) 0.0091216 :BIG check (qbig,qrms,qtot) 0.369D-02 0.662D-02 0.912D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.681623749750763E-007 20 :PLANE: INTERSTITIAL TOTAL 56.07520 DISTAN 0.185D-01 % :CHARG: CLM CHARGE TOTAL 1.27457 DISTAN 0.163D+00 % :REDuction and DMIX in Broyd: 1.0819 0.2000 :INFO : Dynamic rescale 0.280D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Bounds 0.663D-01 0.200D+00 0.363D+00 0.663D-01 :DIRM : MEMORY 8/8 RESCALE 2.805 RED 0.993 PRED 0.006 NEXT 0.275 :INFO : DMIXM and Projections 0.663D-01 0.275D+00 :DIRP : |BROYD|= 0.409D-01 |PRATT|= 0.394D-02 ANGLE= 26.5 DEGREES :DIRB : |BROYD|= 0.945D-01 |PRATT|= 0.118D-01 ANGLE= 38.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.4912947 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5212502 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6863030 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7260638 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7217796 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76622.01296158 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 3.324 -1.273 3.070 0.000 partial forces :FOR003: 3.ATOM 19.448 -18.155 -6.971 0.000 partial forces :FOR004: 4.ATOM 20.177 -6.487 -12.365 14.564 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 3.070 0.000 -1.273 partial forces :FCA003: 3.ATOM -6.971 0.000 -18.155 partial forces :FCA004: 4.ATOM -6.487 -12.365 14.564 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 3.070031410 0.000000000 -1.273045163 partial forces :FGL003: 3.ATOM -6.971094816 0.000000000 -18.155406911 partial forces :FGL004: 4.ATOM -6.486776171 -12.365436282 14.564254747 partial forces ------- LaTiO3.scf0 -------- --------- :ITE033: 33. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23794E+00 :EFG001: EFG = -1.48461 *10**21 V / m**2 V20 TOT/SRF= 1.00711 0.02221 V22 TOT/SRF= 0.02819 -0.00510 V22M TOT/SRF= 0.89819 -0.00073 V21 TOT/SRF= -0.13650 0.00184 V21M TOT/SRF= 0.01993 -0.00469 -0.55327 0.89819 -0.13650 -1.48461 0.00000 0.00000 0.89819 -0.60964 0.01993 0.00000 0.30895 0.00000 -0.13650 0.01993 1.16291 0.00000 0.00000 1.17566 MAIN DIRECTIONS OF THE EFG -0.9729 1.0000 -0.0990 1.0000 0.9808 -0.0387 -0.0577 0.1370 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 134.1 :ETA001: ASYMM. ETA = 0.58380 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26440E+00 :EFG002: EFG = -10.66765 *10**21 V / m**2 V20 TOT/SRF= 1.42288 0.00402 V22 TOT/SRF= -2.80658 -0.00937 V22M TOT/SRF= -9.43767 -0.02974 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.62808 -9.43767 0.00000 -10.66765 0.00000 0.00000 -9.43767 1.98508 0.00000 0.00000 9.02464 0.00000 0.00000 0.00000 1.64301 0.00000 0.00000 1.64301 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7459 0.0000 0.7459 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 36.7 :ETA002: ASYMM. ETA = 0.69196 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71819E+00 :EFG003: EFG = 1.44450 *10**21 V / m**2 V20 TOT/SRF= 1.25097 0.65115 V22 TOT/SRF= -0.43645 0.09779 V22M TOT/SRF= 0.22277 0.06442 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.15871 0.22277 0.00000 -1.21227 0.00000 0.00000 0.22277 -0.28580 0.00000 0.00000 -0.23223 0.00000 0.00000 0.00000 1.44450 0.00000 0.00000 1.44450 MAIN DIRECTIONS OF THE EFG 1.0000 0.2404 0.0000 -0.2404 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 13.5 :ETA003: ASYMM. ETA = 0.67846 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.72156E+00 :EFG004: EFG = -1.61867 *10**21 V / m**2 V20 TOT/SRF= 0.53169 0.16470 V22 TOT/SRF= 0.49903 0.29112 V22M TOT/SRF= -0.42373 0.05994 V21 TOT/SRF= 0.99406 0.55633 V21M TOT/SRF= 0.86447 -0.02299 0.19205 -0.42373 0.99406 1.50336 0.00000 0.00000 -0.42373 -0.80600 0.86447 0.00000 0.11531 0.00000 0.99406 0.86447 0.61395 0.00000 0.00000 -1.61867 MAIN DIRECTIONS OF THE EFG 0.6773 1.0000 0.5911 0.2501 -0.8872 1.0000 1.0000 -0.4554 -0.6504 :ANG004: ANGLE WITH OLD X-AXIS = 59.8 :ETA004: ASYMM. ETA = 0.85753 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 46.087467033 -1.569282793 46.060742167 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 46.311852197 -33.972670130 -31.474518870 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 42.701544786 -15.075598315 -23.629248235 32.215010327 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1705512E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1705512E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087750E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087750E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.8973852E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.8973852E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8299047E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8299047E-03 :DEN : DENSITY INTEGRAL = -29862.40065072 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.93160 -0.93160 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31628 -0.31628 :VZERO:v0,v0c,v0x -1.82683 -0.93160 -0.89523 v5,v5c,v5x -1.82683 -0.93160 -0.89523 :VZERY:v0,v0c,v0x -1.24496 -0.31628 -0.92867 v5,v5c,v5x -1.24496 -0.31628 -0.92867 :VZERX:v0,v0c,v0x -1.85992 -0.95815 -0.90177 v5,v5c,v5x -1.85992 -0.95815 -0.90177 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5356 E(BOTTOM)= -3.829 E(TOP)= -3.242 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= -1.7972 E(BOTTOM)= -2.238 E(TOP)= -1.356 1 2 179 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.190 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6791 E(BOTTOM)= -2.231 E(TOP)= -1.127 4 5 185 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3623 E(BOTTOM)= -1.200 E(TOP)= 0.475 3 4 190 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.371 E(TOP)= -200.000 2 -1 96 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6035 E(BOTTOM)= -1.532 E(TOP)= 0.325 1 2 193 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6019 E(BOTTOM)= -1.530 E(TOP)= 0.326 1 2 193 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4800154 -3.4796942 -3.4794030 -3.4790985 -1.7496449 :EIG00006: -1.7493237 -1.7450370 -1.7446299 -1.7434857 -1.7428431 :EIG00011: -1.7402937 -1.7383631 -1.7362104 -1.7333668 -1.7327361 :EIG00016: -1.7310724 -1.6473148 -1.6415970 -1.6395932 -1.6365562 :EIG00021: -0.7207137 -0.6778996 -0.6729221 -0.6588840 -0.6565816 :EIG00026: -0.6518057 -0.6357603 -0.6334297 -0.6207943 -0.6177743 :EIG00031: -0.6043640 -0.6033578 -0.4537868 -0.4524764 -0.4491994 :EIG00036: -0.4459575 -0.4337760 -0.4273028 -0.4252044 -0.4229205 :EIG00041: -0.4209993 -0.3941796 -0.3745234 -0.3722806 0.2632923 :EIG00046: 0.2661660 0.2757734 0.2866851 0.3222248 0.3224803 :EIG00051: 0.3264017 0.3530422 0.3551342 0.3590679 0.3624527 :EIG00056: 0.3651917 0.3747942 0.3801376 0.3863934 0.3914870 :EIG00061: 0.3948764 0.3982136 0.4081642 0.4249786 0.4461172 :EIG00066: 0.4490793 0.4543946 0.4673513 0.4721019 0.4752807 :EIG00071: 0.4917216 0.5041742 0.5081521 0.5118132 0.5170634 :EIG00076: 0.5217664 0.5333330 0.5431092 0.5469443 0.5513804 :EIG00081: 0.7660551 0.7725950 0.7782319 0.7939159 0.8535219 :EIG00086: 0.8603989 0.8757875 0.8820029 0.8918915 0.8935492 :EIG00091: 0.8952729 0.8971360 0.9041444 0.9054012 0.9101485 :EIG00096: 0.9155024 0.9167796 0.9204509 0.9231402 0.9257780 :EIG00101: 0.9262811 0.9271405 0.9279076 0.9293420 0.9312909 :EIG00106: 0.9346249 0.9359798 0.9370757 0.9379393 0.9398301 :EIG00111: 0.9403755 0.9407113 0.9432981 0.9453061 0.9461585 :EIG00116: 0.9471319 0.9485149 0.9491719 0.9511522 0.9537196 :EIG00121: 0.9612183 0.9703779 0.9763395 0.9792436 0.9827864 :EIG00126: 0.9953573 1.0013214 1.0055467 1.0126719 1.0282744 :EIG00131: 1.0648276 1.0746533 1.0778812 1.0871229 1.0908547 :EIG00136: 1.0987285 1.1135253 1.1206225 1.1412725 1.1724406 :EIG00141: 1.1787800 1.1821725 1.1871027 1.1893339 1.1946574 :EIG00146: 1.2035702 1.2165818 1.2212165 1.2242252 1.3635505 :EIG00151: 1.4368610 1.4380649 1.4965015 1.5280718 1.5674426 :EIG00156: 1.6610651 1.6672456 1.6949040 1.6997432 1.7006277 :EIG00161: 1.7094175 1.7152434 1.7319309 1.7583751 1.7786902 :EIG00166: 1.7855572 1.7890560 1.7924565 1.8032303 1.8298051 :EIG00171: 1.8411925 1.8643133 1.8754871 1.8892914 1.9171973 :EIG00176: 1.9355692 1.9521603 1.9584895 1.9700948 1.9936550 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.513988 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0716 5.9468 1.4501 0.0374 1.9812 1.9826 1.9830 0.2638 0.2879 0.3777 0.2978 0.2229 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9862 -3.4483 5.7807 -1.7240 0.0506 -0.5953 0.0056 -0.5865 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: 0.0854 0.3582 0.1661 0.3679 1.3995 0.6067 0.0318 0.4002 QXX QXY QYY QZZ UP TO R :VZZ001: -0.70320 1.00906 -0.67180 1.37500 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.686266 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9266 5.2190 0.3638 0.1691 1.7421 1.7384 1.7385 0.0622 0.0799 0.0656 0.0754 0.0806 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8813 -1.6335 4.9409 -0.4446 0.0141 -0.6054 0.0047 -0.6008 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: 0.0453 0.4498 0.2781 0.4560 0.3497 0.4351 0.1644 0.4772 QXX QXY QYY QZZ UP TO R :VZZ002: -3.61610 -9.40648 1.96404 1.65206 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.725099 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7055 3.9973 0.0170 0.0040 1.3390 1.3238 1.3344 0.0051 0.0024 0.0014 0.0035 0.0045 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: 1.6915 -0.6249 0.0431 -0.8031 0.0065 -1.2712 0.0018 -1.5326 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: 0.0140 0.3956 3.9543 0.4083 0.0105 0.5975 0.0022 0.5530 QXX QXY QYY QZZ UP TO R :VZZ003: -0.77691 0.14495 0.27928 0.49763 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.721077 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7048 3.9952 0.0160 0.0038 1.3344 1.3317 1.3292 0.0032 0.0026 0.0030 0.0040 0.0032 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6907 -0.6238 0.0399 -0.8159 0.0061 -1.2952 0.0017 -1.5582 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: 0.0141 0.3935 3.9553 0.4103 0.0099 0.5914 0.0021 0.5469 QXX QXY QYY QZZ UP TO R :VZZ004: -0.04964 -0.49129 -0.32476 0.37440 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 163.747234 :SUM : SUM OF EIGENVALUES = -75.482310385 :XSUM : SUM OF EIGENVALUES = -106.951582076 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.33191787009 Phidc= 5.32549537867 Eimp-TrlogGimp= 1.42486669735 Tr(Sigma*G)/2-Phidc= -3.99357750858 = 8.61003510556 sum_i Sigma_oo(i)*n(i)/2= 4.50620685365 *n/2= 4.58527021649 :EORB -1.17409023492 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.650314169 Ry :2S 001: 2S -38.341796517 Ry :2PP001: 2P* -31.809935109 Ry :2P 001: 2P -31.385877783 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 42.439036297 0.340046299 -42.437673951 0.000000000 :1S 002: 1S -2844.602917605 Ry :2S 002: 2S -451.587569183 Ry :2PP002: 2P* -425.801870700 Ry :2P 002: 2P -395.436525365 Ry :3S 002: 3S -95.591587475 Ry :3PP002: 3P* -84.725662950 Ry :3P 002: 3P -78.807140777 Ry :3DD002: 3D* -59.785464900 Ry :3D 002: 3D -58.519291085 Ry :4S 002: 4S -18.296999996 Ry :4PP002: 4P* -14.300191511 Ry :4P 002: 4P -13.042421138 Ry :4DD002: 4D* -6.493995996 Ry :4D 002: 4D -6.275873218 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 28.254851785 12.965111392 25.104631764 0.000000000 :1S 003: 1S -36.457777394 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 20.216258891 7.234849863 8.956426529 -16.617355230 :1S 004: 1S -36.458079498 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838066 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.698358 0.000000 8473.890526 8571.588884 :RTO002: 2 490.868961 0.000000 537553.465410 538044.334371 :RTO003: 3 14.988285 0.000000 304.061009 319.049293 :RTO004: 4 14.982200 0.000000 304.062758 319.044959 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.2772555 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5139878 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6846462 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7250993 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7210768 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 411.74080 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.4912947 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5212502 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6863030 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7260638 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7217796 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0084903 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0023988 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0012301 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0008609 :DIS : CHARGE DISTANCE ( 0.0084903 for atom 1 spin 1) 0.0027682 :BIG check (qbig,qrms,qtot) 0.283D-02 0.284D-02 0.277D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 7.493789170801369E-008 20 :PLANE: INTERSTITIAL TOTAL 56.11847 DISTAN 0.976D-02 % :CHARG: CLM CHARGE TOTAL 1.27465 DISTAN 0.706D-01 % :REDuction and DMIX in Broyd: 1.0943 0.2000 :INFO : Dynamic rescale 0.277D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Bounds 0.133D+00 0.200D+00 0.138D+00 0.133D+00 :DIRM : MEMORY 8/8 RESCALE 2.772 RED 0.445 PRED 0.275 NEXT 0.725 :INFO : DMIXM and Projections 0.133D+00 0.725D+00 :DIRP : |BROYD|= 0.389D-02 |PRATT|= 0.411D-02 ANGLE= 43.3 DEGREES :DIRB : |BROYD|= 0.119D-01 |PRATT|= 0.105D-01 ANGLE= 40.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.133 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.4973222 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5203335 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6857821 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7260092 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7217723 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76622.02606280 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 3.826 -1.229 3.623 0.000 partial forces :FOR003: 3.ATOM 21.952 -21.008 -6.370 0.000 partial forces :FOR004: 4.ATOM 22.805 -7.841 -14.673 15.598 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 3.623 0.000 -1.229 partial forces :FCA003: 3.ATOM -6.370 0.000 -21.008 partial forces :FCA004: 4.ATOM -7.841 -14.673 15.598 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 3.623068216 0.000000000 -1.229236494 partial forces :FGL003: 3.ATOM -6.369887106 0.000000000 -21.007558738 partial forces :FGL004: 4.ATOM -7.840748452 -14.672821706 15.597655097 partial forces ------- LaTiO3.scf0 -------- --------- :ITE034: 34. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23776E+00 :EFG001: EFG = -1.49009 *10**21 V / m**2 V20 TOT/SRF= 1.01162 0.02223 V22 TOT/SRF= 0.02762 -0.00515 V22M TOT/SRF= 0.90120 -0.00062 V21 TOT/SRF= -0.13566 0.00178 V21M TOT/SRF= 0.01913 -0.00472 -0.55644 0.90120 -0.13566 -1.49009 0.00000 0.00000 0.90120 -0.61168 0.01913 0.00000 0.30940 0.00000 -0.13566 0.01913 1.16812 0.00000 0.00000 1.18069 MAIN DIRECTIONS OF THE EFG -0.9735 1.0000 -0.0982 1.0000 0.9813 -0.0387 -0.0569 0.1361 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 134.1 :ETA001: ASYMM. ETA = 0.58473 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26453E+00 :EFG002: EFG = -10.67483 *10**21 V / m**2 V20 TOT/SRF= 1.42807 0.00398 V22 TOT/SRF= -2.80848 -0.00940 V22M TOT/SRF= -9.44148 -0.02972 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.63298 -9.44148 0.00000 -10.67483 0.00000 0.00000 -9.44148 1.98398 0.00000 0.00000 9.02584 0.00000 0.00000 0.00000 1.64900 0.00000 0.00000 1.64900 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7458 0.0000 0.7458 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 36.7 :ETA002: ASYMM. ETA = 0.69105 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71831E+00 :EFG003: EFG = 1.46205 *10**21 V / m**2 V20 TOT/SRF= 1.26618 0.65185 V22 TOT/SRF= -0.43319 0.09790 V22M TOT/SRF= 0.22259 0.06436 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.16422 0.22259 0.00000 -1.21806 0.00000 0.00000 0.22259 -0.29784 0.00000 0.00000 -0.24400 0.00000 0.00000 0.00000 1.46205 0.00000 0.00000 1.46205 MAIN DIRECTIONS OF THE EFG 1.0000 0.2419 0.0000 -0.2419 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 13.6 :ETA003: ASYMM. ETA = 0.66623 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.72169E+00 :EFG004: EFG = -1.62640 *10**21 V / m**2 V20 TOT/SRF= 0.53595 0.16490 V22 TOT/SRF= 0.50566 0.29139 V22M TOT/SRF= -0.42333 0.06003 V21 TOT/SRF= 1.00637 0.55694 V21M TOT/SRF= 0.86382 -0.02314 0.19623 -0.42333 1.00637 1.51834 0.00000 0.00000 -0.42333 -0.81509 0.86382 0.00000 0.10806 0.00000 1.00637 0.86382 0.61886 0.00000 0.00000 -1.62640 MAIN DIRECTIONS OF THE EFG 0.6823 1.0000 0.5909 0.2464 -0.8915 1.0000 1.0000 -0.4626 -0.6496 :ANG004: ANGLE WITH OLD X-AXIS = 59.6 :ETA004: ASYMM. ETA = 0.86712 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 30.358603052 -2.589389627 30.247972504 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 45.082185803 -32.626717926 -31.111103389 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 40.741901963 -14.628154710 -22.248724768 30.836892053 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1706320E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1706320E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5088790E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5088790E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.8965292E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.8965292E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8288964E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8288964E-03 :DEN : DENSITY INTEGRAL = -29862.16469520 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.93179 -0.93179 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31643 -0.31643 :VZERO:v0,v0c,v0x -1.82707 -0.93179 -0.89527 v5,v5c,v5x -1.82707 -0.93179 -0.89527 :VZERY:v0,v0c,v0x -1.24517 -0.31643 -0.92875 v5,v5c,v5x -1.24517 -0.31643 -0.92875 :VZERX:v0,v0c,v0x -1.86019 -0.95838 -0.90181 v5,v5c,v5x -1.86019 -0.95838 -0.90181 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5365 E(BOTTOM)= -3.830 E(TOP)= -3.243 2 3 182 LOCAL ORBITAL :E1_0001: E( 1)= -1.7981 E(BOTTOM)= -2.239 E(TOP)= -1.358 1 2 175 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.189 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6792 E(BOTTOM)= -2.231 E(TOP)= -1.128 4 5 185 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3624 E(BOTTOM)= -1.200 E(TOP)= 0.475 3 4 193 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.371 E(TOP)= -200.000 2 -1 97 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6036 E(BOTTOM)= -1.532 E(TOP)= 0.325 1 2 188 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6019 E(BOTTOM)= -1.530 E(TOP)= 0.326 1 2 193 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4809761 -3.4806551 -3.4803640 -3.4800597 -1.7505438 :EIG00006: -1.7502242 -1.7459419 -1.7455379 -1.7443592 -1.7437358 :EIG00011: -1.7411844 -1.7392605 -1.7370626 -1.7342296 -1.7335979 :EIG00016: -1.7319348 -1.6474463 -1.6417451 -1.6397275 -1.6366921 :EIG00021: -0.7207316 -0.6779356 -0.6729640 -0.6589277 -0.6566259 :EIG00026: -0.6518454 -0.6357915 -0.6334650 -0.6208488 -0.6178282 :EIG00031: -0.6044177 -0.6034054 -0.4538376 -0.4525410 -0.4492593 :EIG00036: -0.4460251 -0.4338418 -0.4273661 -0.4252662 -0.4229912 :EIG00041: -0.4210738 -0.3942548 -0.3745956 -0.3723511 0.2631945 :EIG00046: 0.2661587 0.2756496 0.2865358 0.3220029 0.3222703 :EIG00051: 0.3261891 0.3530168 0.3551002 0.3590232 0.3624128 :EIG00056: 0.3651370 0.3747294 0.3800646 0.3863536 0.3914377 :EIG00061: 0.3948091 0.3981529 0.4081339 0.4249150 0.4460783 :EIG00066: 0.4489576 0.4543810 0.4673503 0.4720716 0.4752802 :EIG00071: 0.4917136 0.5041691 0.5081350 0.5117755 0.5170026 :EIG00076: 0.5217387 0.5333056 0.5430668 0.5468933 0.5513313 :EIG00081: 0.7655837 0.7720859 0.7777144 0.7933453 0.8530054 :EIG00086: 0.8598721 0.8753589 0.8814512 0.8913593 0.8932504 :EIG00091: 0.8947715 0.8966817 0.9038475 0.9051692 0.9098688 :EIG00096: 0.9152342 0.9164608 0.9201454 0.9228249 0.9254953 :EIG00101: 0.9259675 0.9267472 0.9275900 0.9290423 0.9309536 :EIG00106: 0.9342985 0.9355951 0.9367784 0.9376140 0.9394766 :EIG00111: 0.9400132 0.9403752 0.9429847 0.9449914 0.9458259 :EIG00116: 0.9467756 0.9481118 0.9488376 0.9508173 0.9532260 :EIG00121: 0.9610122 0.9700051 0.9757183 0.9788021 0.9822282 :EIG00126: 0.9950426 1.0012252 1.0054551 1.0122417 1.0282618 :EIG00131: 1.0648090 1.0746347 1.0773075 1.0871182 1.0906921 :EIG00136: 1.0986359 1.1133920 1.1204390 1.1410715 1.1723870 :EIG00141: 1.1787694 1.1815770 1.1865601 1.1890143 1.1943563 :EIG00146: 1.2035029 1.2165208 1.2211584 1.2241946 1.3635254 :EIG00151: 1.4368569 1.4380573 1.4964881 1.5280787 1.5674360 :EIG00156: 1.6610486 1.6672377 1.6948375 1.6996640 1.7005816 :EIG00161: 1.7093697 1.7152109 1.7319269 1.7583136 1.7785796 :EIG00166: 1.7855110 1.7889737 1.7924169 1.8031240 1.8297321 :EIG00171: 1.8411085 1.8642494 1.8754225 1.8892135 1.9171273 :EIG00176: 1.9355247 1.9521609 1.9584606 1.9701381 1.9936032 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.536251 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0716 5.9468 1.4722 0.0375 1.9812 1.9826 1.9830 0.2613 0.2846 0.4066 0.2961 0.2236 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9863 -3.4493 5.7807 -1.7249 0.0506 -0.5954 0.0056 -0.5866 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: 0.0854 0.3592 0.1661 0.3678 1.4216 0.6121 0.0319 0.4002 QXX QXY QYY QZZ UP TO R :VZZ001: -0.80679 1.37637 -0.99091 1.79770 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.683920 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9267 5.2193 0.3636 0.1666 1.7422 1.7385 1.7386 0.0625 0.0797 0.0660 0.0752 0.0802 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8813 -1.6337 4.9412 -0.4447 0.0141 -0.6054 0.0047 -0.6008 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: 0.0454 0.4504 0.2782 0.4558 0.3495 0.4346 0.1618 0.4717 QXX QXY QYY QZZ UP TO R :VZZ002: -3.62789 -9.46568 1.96121 1.66667 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.730884 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7056 4.0029 0.0170 0.0041 1.3413 1.3273 1.3344 0.0051 0.0024 0.0014 0.0034 0.0046 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: 1.6915 -0.6249 0.0430 -0.8032 0.0065 -1.2715 0.0018 -1.5331 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: 0.0140 0.3967 3.9599 0.4083 0.0105 0.6006 0.0022 0.5620 QXX QXY QYY QZZ UP TO R :VZZ003: -0.80023 0.14392 0.15018 0.65005 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.725397 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7048 3.9997 0.0159 0.0038 1.3352 1.3343 1.3301 0.0031 0.0026 0.0030 0.0040 0.0032 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6907 -0.6238 0.0399 -0.8160 0.0061 -1.2955 0.0017 -1.5588 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: 0.0141 0.3938 3.9598 0.4104 0.0098 0.5915 0.0021 0.5519 QXX QXY QYY QZZ UP TO R :VZZ004: -0.00103 -0.46039 -0.41882 0.41985 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 163.884618 :SUM : SUM OF EIGENVALUES = -75.387660824 :XSUM : SUM OF EIGENVALUES = -107.093919454 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.3066493786 Phidc= 5.41322351397 Eimp-TrlogGimp= 1.69808308592 Tr(Sigma*G)/2-Phidc= -4.10657413536 = 8.67849174986 sum_i Sigma_oo(i)*n(i)/2= 4.543080911 *n/2= 4.69786156061 :EORB -1.20731063337 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.652823783 Ry :2S 001: 2S -38.343654303 Ry :2PP001: 2P* -31.811872884 Ry :2P 001: 2P -31.387809858 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 28.339686687 1.298804594 -28.309909010 0.000000000 :1S 002: 1S -2844.603540576 Ry :2S 002: 2S -451.588200831 Ry :2PP002: 2P* -425.802499812 Ry :2P 002: 2P -395.437155309 Ry :3S 002: 3S -95.592228253 Ry :3PP002: 3P* -84.726303793 Ry :3P 002: 3P -78.807780405 Ry :3DD002: 3D* -59.786105395 Ry :3D 002: 3D -58.519931409 Ry :4S 002: 4S -18.297521581 Ry :4PP002: 4P* -14.300702880 Ry :4P 002: 4P -13.042920102 Ry :4DD002: 4D* -6.494465516 Ry :4D 002: 4D -6.276338087 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.952611769 12.446099962 25.028845368 0.000000000 :1S 003: 1S -36.458212509 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 19.586303668 7.048806121 8.492301661 -16.180804558 :1S 004: 1S -36.458473706 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838117 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.708150 0.000000 8473.900394 8571.608544 :RTO002: 2 490.923951 0.000000 537553.486076 538044.410027 :RTO003: 3 14.989494 0.000000 304.061657 319.051151 :RTO004: 4 14.982792 0.000000 304.063407 319.046199 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.2769856 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5362513 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6823008 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7308835 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7253970 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 411.87790 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.4973222 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5203335 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6857821 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7260092 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7217723 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0142560 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0037630 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0059015 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0046936 :DIS : CHARGE DISTANCE ( 0.0142560 for atom 1 spin 1) 0.0066615 :BIG check (qbig,qrms,qtot) 0.475D-02 0.544D-02 0.666D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 7.545847579059648E-007 20 :PLANE: INTERSTITIAL TOTAL 56.12677 DISTAN 0.310D-01 % :CHARG: CLM CHARGE TOTAL 1.27464 DISTAN 0.167D+00 % :REDuction and DMIX in Broyd: 1.0868 0.2000 :INFO : Dynamic rescale 0.268D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Bounds 0.663D-01 0.200D+00 0.340D+00 0.663D-01 :DIRM : MEMORY 8/8 RESCALE 2.682 RED 2.496 PRED 0.725 NEXT 0.294 :INFO : DMIXM and Projections 0.663D-01 0.294D+00 :DIRP : |BROYD|= 0.398D-02 |PRATT|= 0.632D-02 ANGLE= 75.2 DEGREES :DIRB : |BROYD|= 0.125D-01 |PRATT|= 0.130D-01 ANGLE= 46.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.4913239 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5207982 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6857175 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7264046 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7221243 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.92598886 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 2.328 -1.291 1.938 0.000 partial forces :FOR003: 3.ATOM 21.077 -20.181 -6.082 0.000 partial forces :FOR004: 4.ATOM 21.482 -7.579 -13.756 14.656 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 1.938 0.000 -1.291 partial forces :FCA003: 3.ATOM -6.082 0.000 -20.181 partial forces :FCA004: 4.ATOM -7.579 -13.756 14.656 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 1.938063494 0.000000000 -1.290585033 partial forces :FGL003: 3.ATOM -6.082258021 0.000000000 -20.180617964 partial forces :FGL004: 4.ATOM -7.579348589 -13.756423107 14.656087495 partial forces ------- LaTiO3.scf0 -------- --------- :ITE035: 35. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23770E+00 :EFG001: EFG = -1.52351 *10**21 V / m**2 V20 TOT/SRF= 1.04466 0.02310 V22 TOT/SRF= 0.02154 -0.00527 V22M TOT/SRF= 0.91615 -0.00037 V21 TOT/SRF= -0.13504 0.00183 V21M TOT/SRF= 0.01346 -0.00487 -0.58159 0.91615 -0.13504 -1.52351 0.00000 0.00000 0.91615 -0.62468 0.01346 0.00000 0.30489 0.00000 -0.13504 0.01346 1.20627 0.00000 0.00000 1.21862 MAIN DIRECTIONS OF THE EFG -0.9803 1.0000 -0.0954 1.0000 0.9875 -0.0401 -0.0534 0.1351 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 134.3 :ETA001: ASYMM. ETA = 0.59975 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26446E+00 :EFG002: EFG = -10.68588 *10**21 V / m**2 V20 TOT/SRF= 1.42980 0.00406 V22 TOT/SRF= -2.80541 -0.00936 V22M TOT/SRF= -9.45287 -0.02981 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.63091 -9.45287 0.00000 -10.68588 0.00000 0.00000 -9.45287 1.97992 0.00000 0.00000 9.03488 0.00000 0.00000 0.00000 1.65099 0.00000 0.00000 1.65099 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7463 0.0000 0.7463 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 36.7 :ETA002: ASYMM. ETA = 0.69100 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71839E+00 :EFG003: EFG = 1.47929 *10**21 V / m**2 V20 TOT/SRF= 1.28110 0.65188 V22 TOT/SRF= -0.42705 0.09807 V22M TOT/SRF= 0.22158 0.06438 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.16669 0.22158 0.00000 -1.22076 0.00000 0.00000 0.22158 -0.31259 0.00000 0.00000 -0.25853 0.00000 0.00000 0.00000 1.47929 0.00000 0.00000 1.47929 MAIN DIRECTIONS OF THE EFG 1.0000 0.2440 0.0000 -0.2440 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 13.7 :ETA003: ASYMM. ETA = 0.65047 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.72168E+00 :EFG004: EFG = -1.63271 *10**21 V / m**2 V20 TOT/SRF= 0.53981 0.16478 V22 TOT/SRF= 0.51360 0.29166 V22M TOT/SRF= -0.42199 0.05996 V21 TOT/SRF= 1.01781 0.55703 V21M TOT/SRF= 0.86203 -0.02313 0.20194 -0.42199 1.01781 1.53259 0.00000 0.00000 -0.42199 -0.82526 0.86203 0.00000 0.10012 0.00000 1.01781 0.86203 0.62332 0.00000 0.00000 -1.63271 MAIN DIRECTIONS OF THE EFG 0.6880 1.0000 0.5895 0.2425 -0.8948 1.0000 1.0000 -0.4710 -0.6481 :ANG004: ANGLE WITH OLD X-AXIS = 59.3 :ETA004: ASYMM. ETA = 0.87736 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 39.076960722 -2.579490884 38.991730996 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 46.128948276 -33.979417812 -31.197420313 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 42.385429860 -15.093193535 -23.457646098 31.913304637 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1707859E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1707859E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5090060E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5090060E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.8948306E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.8948306E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8268975E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8268975E-03 :DEN : DENSITY INTEGRAL = -29862.27439388 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.93167 -0.93167 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31638 -0.31638 :VZERO:v0,v0c,v0x -1.82690 -0.93167 -0.89523 v5,v5c,v5x -1.82690 -0.93167 -0.89523 :VZERY:v0,v0c,v0x -1.24508 -0.31638 -0.92870 v5,v5c,v5x -1.24508 -0.31638 -0.92870 :VZERX:v0,v0c,v0x -1.86010 -0.95842 -0.90168 v5,v5c,v5x -1.86010 -0.95842 -0.90168 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5360 E(BOTTOM)= -3.830 E(TOP)= -3.242 2 3 174 LOCAL ORBITAL :E1_0001: E( 1)= -1.7976 E(BOTTOM)= -2.238 E(TOP)= -1.357 1 2 175 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.189 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6793 E(BOTTOM)= -2.231 E(TOP)= -1.128 4 5 189 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3624 E(BOTTOM)= -1.200 E(TOP)= 0.475 3 4 192 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.371 E(TOP)= -200.000 2 -1 95 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6032 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 194 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6017 E(BOTTOM)= -1.530 E(TOP)= 0.327 1 2 193 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4803950 -3.4800740 -3.4797828 -3.4794784 -1.7502051 :EIG00006: -1.7498849 -1.7455862 -1.7451939 -1.7438042 -1.7432009 :EIG00011: -1.7406210 -1.7387074 -1.7363715 -1.7335493 -1.7329190 :EIG00016: -1.7312372 -1.6474944 -1.6417818 -1.6397776 -1.6367420 :EIG00021: -0.7205947 -0.6777284 -0.6727635 -0.6587289 -0.6564052 :EIG00026: -0.6516510 -0.6356138 -0.6332579 -0.6206146 -0.6175934 :EIG00031: -0.6041634 -0.6031656 -0.4538653 -0.4525529 -0.4492931 :EIG00036: -0.4460563 -0.4338976 -0.4273921 -0.4252978 -0.4230088 :EIG00041: -0.4210663 -0.3942178 -0.3745708 -0.3723399 0.2633786 :EIG00046: 0.2662790 0.2758194 0.2867815 0.3222648 0.3224699 :EIG00051: 0.3263967 0.3531780 0.3552517 0.3591684 0.3625877 :EIG00056: 0.3653131 0.3749366 0.3802623 0.3865259 0.3916330 :EIG00061: 0.3950314 0.3983617 0.4082975 0.4251636 0.4463125 :EIG00066: 0.4492323 0.4545961 0.4675657 0.4723094 0.4754818 :EIG00071: 0.4919389 0.5043838 0.5083672 0.5119715 0.5172021 :EIG00076: 0.5219288 0.5335262 0.5432949 0.5471406 0.5515558 :EIG00081: 0.7659131 0.7723624 0.7780019 0.7936737 0.8532868 :EIG00086: 0.8602276 0.8756670 0.8817431 0.8916104 0.8933539 :EIG00091: 0.8949975 0.8968452 0.9039242 0.9052080 0.9098413 :EIG00096: 0.9152246 0.9164705 0.9201310 0.9227892 0.9254739 :EIG00101: 0.9259384 0.9268270 0.9275730 0.9290147 0.9309378 :EIG00106: 0.9342924 0.9356511 0.9367649 0.9376094 0.9394864 :EIG00111: 0.9400290 0.9403658 0.9429641 0.9450103 0.9458443 :EIG00116: 0.9467906 0.9482181 0.9488365 0.9508132 0.9534628 :EIG00121: 0.9610215 0.9701944 0.9760493 0.9790582 0.9825665 :EIG00126: 0.9952578 1.0012500 1.0055001 1.0125064 1.0282662 :EIG00131: 1.0648672 1.0746845 1.0777238 1.0871207 1.0907616 :EIG00136: 1.0987130 1.1135135 1.1205642 1.1411888 1.1724082 :EIG00141: 1.1787603 1.1819572 1.1869010 1.1892635 1.1945935 :EIG00146: 1.2035820 1.2165750 1.2212115 1.2242189 1.3636068 :EIG00151: 1.4369148 1.4381211 1.4965562 1.5281450 1.5675086 :EIG00156: 1.6611338 1.6672911 1.6949276 1.6997655 1.7006929 :EIG00161: 1.7094806 1.7152716 1.7319379 1.7584400 1.7787678 :EIG00166: 1.7855887 1.7890813 1.7925480 1.8032584 1.8297955 :EIG00171: 1.8412243 1.8643632 1.8755340 1.8893114 1.9172311 :EIG00176: 1.9356022 1.9522307 1.9585348 1.9701435 1.9936785 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.534246 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0716 5.9469 1.4701 0.0375 1.9812 1.9826 1.9830 0.2610 0.2843 0.4056 0.2960 0.2232 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9863 -3.4487 5.7808 -1.7244 0.0506 -0.5952 0.0056 -0.5864 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: 0.0854 0.3594 0.1661 0.3681 1.4195 0.6120 0.0319 0.4004 QXX QXY QYY QZZ UP TO R :VZZ001: -0.79114 1.36601 -0.98497 1.77611 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.684358 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9267 5.2194 0.3638 0.1667 1.7422 1.7385 1.7386 0.0625 0.0797 0.0661 0.0752 0.0803 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8813 -1.6337 4.9413 -0.4448 0.0141 -0.6052 0.0047 -0.6006 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: 0.0454 0.4506 0.2781 0.4561 0.3497 0.4347 0.1619 0.4716 QXX QXY QYY QZZ UP TO R :VZZ002: -3.62650 -9.46561 1.95461 1.67188 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.730089 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7055 4.0022 0.0170 0.0041 1.3410 1.3269 1.3344 0.0051 0.0024 0.0014 0.0034 0.0046 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: 1.6915 -0.6246 0.0430 -0.8034 0.0065 -1.2714 0.0018 -1.5328 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: 0.0140 0.3969 3.9592 0.4085 0.0105 0.6006 0.0022 0.5620 QXX QXY QYY QZZ UP TO R :VZZ003: -0.79594 0.14442 0.15884 0.63710 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.724855 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7048 3.9992 0.0159 0.0038 1.3351 1.3341 1.3300 0.0031 0.0026 0.0030 0.0040 0.0032 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6907 -0.6236 0.0399 -0.8162 0.0061 -1.2954 0.0017 -1.5586 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: 0.0141 0.3939 3.9593 0.4106 0.0098 0.5915 0.0021 0.5519 QXX QXY QYY QZZ UP TO R :VZZ004: -0.00297 -0.46183 -0.41332 0.41629 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 163.874189 :SUM : SUM OF EIGENVALUES = -75.358731338 :XSUM : SUM OF EIGENVALUES = -107.039986409 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.3066493786 Phidc= 5.41322351397 Eimp-TrlogGimp= 1.69808308592 Tr(Sigma*G)/2-Phidc= -4.10657413536 = 8.67849174986 sum_i Sigma_oo(i)*n(i)/2= 4.543080911 *n/2= 4.69786156061 :EORB -1.20731063337 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.651116832 Ry :2S 001: 2S -38.342361875 Ry :2PP001: 2P* -31.810527575 Ry :2P 001: 2P -31.386468384 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 36.086717901 1.265688033 -36.064515007 0.000000000 :1S 002: 1S -2844.603480757 Ry :2S 002: 2S -451.588165379 Ry :2PP002: 2P* -425.802460092 Ry :2P 002: 2P -395.437117176 Ry :3S 002: 3S -95.592225816 Ry :3PP002: 3P* -84.726299664 Ry :3P 002: 3P -78.807777991 Ry :3DD002: 3D* -59.786098725 Ry :3D 002: 3D -58.519925334 Ry :4S 002: 4S -18.297551186 Ry :4PP002: 4P* -14.300732774 Ry :4P 002: 4P -13.042950804 Ry :4DD002: 4D* -6.494497770 Ry :4D 002: 4D -6.276370648 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 28.220330182 12.964562710 25.066055720 0.000000000 :1S 003: 1S -36.457461041 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 20.155575250 7.223556924 8.915322992 -16.570590061 :1S 004: 1S -36.457845117 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838115 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.701626 0.000000 8473.893804 8571.595431 :RTO002: 2 490.934209 0.000000 537553.478087 538044.412297 :RTO003: 3 14.987624 0.000000 304.061182 319.048806 :RTO004: 4 14.981465 0.000000 304.062941 319.044406 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.2808937 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5342456 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6827395 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7300893 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7248552 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 411.86803 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.4913239 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5207982 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6857175 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7264046 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7221243 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0113924 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0036647 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0041923 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0032981 :DIS : CHARGE DISTANCE ( 0.0113924 for atom 1 spin 1) 0.0051691 :BIG check (qbig,qrms,qtot) 0.380D-02 0.427D-02 0.517D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.332860019064860E-007 20 :PLANE: INTERSTITIAL TOTAL 56.12797 DISTAN 0.284D-01 % :CHARG: CLM CHARGE TOTAL 1.27466 DISTAN 0.144D+00 % :REDuction and DMIX in Broyd: 1.0897 0.2000 :INFO : Dynamic rescale 0.259D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Bounds 0.756D-01 0.200D+00 0.369D+00 0.756D-01 :DIRM : MEMORY 8/8 RESCALE 2.589 RED 0.877 PRED 0.294 NEXT 0.271 :INFO : DMIXM and Projections 0.756D-01 0.271D+00 :DIRP : |BROYD|= 0.640D-02 |PRATT|= 0.636D-02 ANGLE= 125.3 DEGREES :DIRB : |BROYD|= 0.217D-01 |PRATT|= 0.129D-01 ANGLE= 135.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.5025200 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5194770 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6854952 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7259244 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7217367 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.93469882 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 3.209 -1.314 2.927 0.000 partial forces :FOR003: 3.ATOM 21.891 -21.015 -6.131 0.000 partial forces :FOR004: 4.ATOM 22.557 -7.870 -14.542 15.343 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 2.927 0.000 -1.314 partial forces :FCA003: 3.ATOM -6.131 0.000 -21.015 partial forces :FCA004: 4.ATOM -7.870 -14.542 15.343 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 2.927215989 0.000000000 -1.313802851 partial forces :FGL003: 3.ATOM -6.131364593 0.000000000 -21.014855102 partial forces :FGL004: 4.ATOM -7.869636611 -14.542323106 15.342714576 partial forces ------- LaTiO3.scf0 -------- --------- :ITE036: 36. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23754E+00 :EFG001: EFG = -1.46438 *10**21 V / m**2 V20 TOT/SRF= 0.99572 0.02170 V22 TOT/SRF= 0.02127 -0.00530 V22M TOT/SRF= 0.88389 -0.00102 V21 TOT/SRF= -0.13926 0.00162 V21M TOT/SRF= 0.02941 -0.00447 -0.55361 0.88389 -0.13926 -1.46438 0.00000 0.00000 0.88389 -0.59615 0.02941 0.00000 0.30195 0.00000 -0.13926 0.02941 1.14976 0.00000 0.00000 1.16244 MAIN DIRECTIONS OF THE EFG -0.9802 1.0000 -0.0979 1.0000 0.9884 -0.0325 -0.0635 0.1300 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 134.3 :ETA001: ASYMM. ETA = 0.58761 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26468E+00 :EFG002: EFG = -10.67869 *10**21 V / m**2 V20 TOT/SRF= 1.43026 0.00390 V22 TOT/SRF= -2.81508 -0.00945 V22M TOT/SRF= -9.44221 -0.02968 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.64084 -9.44221 0.00000 -10.67869 0.00000 0.00000 -9.44221 1.98932 0.00000 0.00000 9.02716 0.00000 0.00000 0.00000 1.65152 0.00000 0.00000 1.65152 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7454 0.0000 0.7454 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 36.7 :ETA002: ASYMM. ETA = 0.69069 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71829E+00 :EFG003: EFG = 1.48196 *10**21 V / m**2 V20 TOT/SRF= 1.28342 0.65272 V22 TOT/SRF= -0.43370 0.09790 V22M TOT/SRF= 0.22269 0.06433 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.17469 0.22269 0.00000 -1.22852 0.00000 0.00000 0.22269 -0.30728 0.00000 0.00000 -0.25345 0.00000 0.00000 0.00000 1.48196 0.00000 0.00000 1.48196 MAIN DIRECTIONS OF THE EFG 1.0000 0.2417 0.0000 -0.2417 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 13.6 :ETA003: ASYMM. ETA = 0.65796 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.72180E+00 :EFG004: EFG = -1.63739 *10**21 V / m**2 V20 TOT/SRF= 0.54081 0.16515 V22 TOT/SRF= 0.51109 0.29149 V22M TOT/SRF= -0.42436 0.06013 V21 TOT/SRF= 1.02238 0.55757 V21M TOT/SRF= 0.86459 -0.02315 0.19885 -0.42436 1.02238 1.53686 0.00000 0.00000 -0.42436 -0.82332 0.86459 0.00000 0.10053 0.00000 1.02238 0.86459 0.62447 0.00000 0.00000 -1.63739 MAIN DIRECTIONS OF THE EFG 0.6871 1.0000 0.5932 0.2428 -0.8983 1.0000 1.0000 -0.4690 -0.6504 :ANG004: ANGLE WITH OLD X-AXIS = 59.4 :ETA004: ASYMM. ETA = 0.87720 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 18.006438193 -2.623265362 17.814328369 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 44.034093668 -31.283475879 -30.989442429 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 38.999798136 -14.268010162 -21.055505464 29.564739645 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1706457E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1706457E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5088911E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5088911E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.8953297E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.8953297E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8283419E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8283419E-03 :DEN : DENSITY INTEGRAL = -29862.00477280 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.93199 -0.93199 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31649 -0.31649 :VZERO:v0,v0c,v0x -1.82729 -0.93199 -0.89530 v5,v5c,v5x -1.82729 -0.93199 -0.89530 :VZERY:v0,v0c,v0x -1.24531 -0.31649 -0.92882 v5,v5c,v5x -1.24531 -0.31649 -0.92882 :VZERX:v0,v0c,v0x -1.86040 -0.95852 -0.90188 v5,v5c,v5x -1.86040 -0.95852 -0.90188 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5374 E(BOTTOM)= -3.831 E(TOP)= -3.244 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= -1.7989 E(BOTTOM)= -2.239 E(TOP)= -1.358 1 2 176 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.188 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6793 E(BOTTOM)= -2.231 E(TOP)= -1.128 4 5 191 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3624 E(BOTTOM)= -1.200 E(TOP)= 0.475 3 4 195 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.371 E(TOP)= -200.000 2 -1 100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6038 E(BOTTOM)= -1.532 E(TOP)= 0.325 1 2 194 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6020 E(BOTTOM)= -1.530 E(TOP)= 0.326 1 2 190 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4818157 -3.4814947 -3.4812038 -3.4808995 -1.7512056 :EIG00006: -1.7508881 -1.7466253 -1.7462091 -1.7451607 -1.7444870 :EIG00011: -1.7419279 -1.7400351 -1.7379598 -1.7351567 -1.7344518 :EIG00016: -1.7328385 -1.6474764 -1.6417920 -1.6397584 -1.6367240 :EIG00021: -0.7207485 -0.6780142 -0.6730510 -0.6590136 -0.6567316 :EIG00026: -0.6519218 -0.6358286 -0.6335268 -0.6209515 -0.6179254 :EIG00031: -0.6045298 -0.6034894 -0.4538246 -0.4525480 -0.4492576 :EIG00036: -0.4460303 -0.4338252 -0.4273654 -0.4252606 -0.4230008 :EIG00041: -0.4210970 -0.3942848 -0.3746158 -0.3723627 0.2630514 :EIG00046: 0.2661533 0.2755144 0.2862986 0.3217181 0.3220784 :EIG00051: 0.3259863 0.3529668 0.3550574 0.3589789 0.3623545 :EIG00056: 0.3650590 0.3746184 0.3799645 0.3862967 0.3913553 :EIG00061: 0.3946734 0.3980495 0.4080919 0.4247732 0.4459718 :EIG00066: 0.4487375 0.4543143 0.4672979 0.4719659 0.4752428 :EIG00071: 0.4916473 0.5041202 0.5080637 0.5117281 0.5169301 :EIG00076: 0.5217039 0.5332534 0.5429895 0.5467813 0.5512467 :EIG00081: 0.7651143 0.7716357 0.7772882 0.7928696 0.8525609 :EIG00086: 0.8593976 0.8749483 0.8809847 0.8909394 0.8930369 :EIG00091: 0.8943642 0.8963586 0.9036598 0.9050489 0.9097450 :EIG00096: 0.9151090 0.9162932 0.9199998 0.9226823 0.9253667 :EIG00101: 0.9258177 0.9264923 0.9274349 0.9289083 0.9307894 :EIG00106: 0.9341385 0.9353705 0.9366363 0.9374547 0.9392890 :EIG00111: 0.9398174 0.9402124 0.9428388 0.9448210 0.9456480 :EIG00116: 0.9465806 0.9478422 0.9486722 0.9506520 0.9528395 :EIG00121: 0.9609150 0.9697087 0.9752259 0.9784162 0.9817429 :EIG00126: 0.9947573 1.0011840 1.0054051 1.0118621 1.0282813 :EIG00131: 1.0647951 1.0746348 1.0767439 1.0871343 1.0905711 :EIG00136: 1.0985709 1.1132913 1.1202832 1.1409206 1.1723712 :EIG00141: 1.1787910 1.1810901 1.1861306 1.1886882 1.1941075 :EIG00146: 1.2034608 1.2164907 1.2211356 1.2241979 1.3635030 :EIG00151: 1.4368552 1.4380516 1.4964841 1.5280764 1.5674230 :EIG00156: 1.6610277 1.6672584 1.6947750 1.6995790 1.7005183 :EIG00161: 1.7093013 1.7151828 1.7319444 1.7582441 1.7784409 :EIG00166: 1.7854550 1.7888837 1.7923504 1.8030023 1.8296652 :EIG00171: 1.8410042 1.8641768 1.8753501 1.8891454 1.9170391 :EIG00176: 1.9354673 1.9521386 1.9584105 1.9701747 1.9935516 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.539853 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0717 5.9470 1.4756 0.0375 1.9813 1.9827 1.9831 0.2620 0.2851 0.4078 0.2965 0.2242 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9863 -3.4501 5.7810 -1.7257 0.0506 -0.5954 0.0056 -0.5867 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: 0.0854 0.3590 0.1661 0.3677 1.4249 0.6122 0.0319 0.4001 QXX QXY QYY QZZ UP TO R :VZZ001: -0.81536 1.38903 -0.99732 1.81268 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.683997 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9267 5.2194 0.3635 0.1668 1.7422 1.7385 1.7386 0.0624 0.0797 0.0660 0.0751 0.0802 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8813 -1.6337 4.9412 -0.4447 0.0141 -0.6055 0.0047 -0.6009 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: 0.0454 0.4504 0.2781 0.4557 0.3494 0.4345 0.1620 0.4719 QXX QXY QYY QZZ UP TO R :VZZ002: -3.62670 -9.46608 1.96539 1.66131 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.731170 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7056 4.0032 0.0170 0.0041 1.3414 1.3274 1.3344 0.0051 0.0024 0.0014 0.0035 0.0046 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: 1.6916 -0.6251 0.0430 -0.8032 0.0065 -1.2718 0.0018 -1.5337 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: 0.0140 0.3967 3.9602 0.4082 0.0105 0.6006 0.0022 0.5619 QXX QXY QYY QZZ UP TO R :VZZ003: -0.80492 0.14345 0.14152 0.66341 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.725448 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7049 3.9997 0.0159 0.0038 1.3352 1.3344 1.3301 0.0031 0.0026 0.0030 0.0040 0.0032 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6908 -0.6239 0.0399 -0.8161 0.0061 -1.2957 0.0017 -1.5593 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: 0.0141 0.3936 3.9598 0.4103 0.0098 0.5916 0.0021 0.5519 QXX QXY QYY QZZ UP TO R :VZZ004: 0.00146 -0.45898 -0.42426 0.42280 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 163.899331 :SUM : SUM OF EIGENVALUES = -75.411908442 :XSUM : SUM OF EIGENVALUES = -107.139824002 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.3066493786 Phidc= 5.41322351397 Eimp-TrlogGimp= 1.69808308592 Tr(Sigma*G)/2-Phidc= -4.10657413536 = 8.67849174986 sum_i Sigma_oo(i)*n(i)/2= 4.543080911 *n/2= 4.69786156061 :EORB -1.20731063337 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.654856529 Ry :2S 001: 2S -38.345167397 Ry :2PP001: 2P* -31.813448791 Ry :2P 001: 2P -31.389381305 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 17.188515708 1.460426642 -17.126360566 0.000000000 :1S 002: 1S -2844.603755260 Ry :2S 002: 2S -451.588436848 Ry :2PP002: 2P* -425.802730136 Ry :2P 002: 2P -395.437387567 Ry :3S 002: 3S -95.592510855 Ry :3PP002: 3P* -84.726584430 Ry :3P 002: 3P -78.808062378 Ry :3DD002: 3D* -59.786381997 Ry :3D 002: 3D -58.520208650 Ry :4S 002: 4S -18.297772143 Ry :4PP002: 4P* -14.300948319 Ry :4P 002: 4P -13.043159772 Ry :4DD002: 4D* -6.494689470 Ry :4D 002: 4D -6.276559788 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.693087126 11.923803352 24.994599181 0.000000000 :1S 003: 1S -36.458785423 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.988174079 6.891158246 8.065125946 -15.748537595 :1S 004: 1S -36.458911358 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838145 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.714892 0.000000 8473.908189 8571.623081 :RTO002: 2 490.932910 0.000000 537553.488732 538044.421643 :RTO003: 3 14.990254 0.000000 304.062321 319.052575 :RTO004: 4 14.983732 0.000000 304.064098 319.047830 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.2757015 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5398533 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6823782 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7311701 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7254483 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 411.89289 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.5025200 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5194770 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6854952 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7259244 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7217367 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0186361 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0031622 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0068367 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0053771 :DIS : CHARGE DISTANCE ( 0.0186361 for atom 1 spin 1) 0.0078778 :BIG check (qbig,qrms,qtot) 0.621D-02 0.680D-02 0.788D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 9.837337870746150E-007 20 :PLANE: INTERSTITIAL TOTAL 56.13282 DISTAN 0.353D-01 % :CHARG: CLM CHARGE TOTAL 1.27463 DISTAN 0.194D+00 % :REDuction and DMIX in Broyd: 1.0844 0.2000 :INFO : Dynamic rescale 0.252D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Bounds 0.571D-01 0.200D+00 0.484D+00 0.571D-01 :DIRM : MEMORY 8/8 RESCALE 2.518 RED 1.323 PRED 0.271 NEXT 0.207 :INFO : DMIXM and Projections 0.571D-01 0.207D+00 :DIRP : |BROYD|= 0.106D-02 |PRATT|= 0.583D-02 ANGLE= 107.8 DEGREES :DIRB : |BROYD|= 0.248D-02 |PRATT|= 0.128D-01 ANGLE= 119.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.5024917 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5194295 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6855286 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7259277 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7217456 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.91398499 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1.351 -1.163 0.688 0.000 partial forces :FOR003: 3.ATOM 20.267 -19.360 -5.995 0.000 partial forces :FOR004: 4.ATOM 20.348 -7.377 -12.990 13.816 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.688 0.000 -1.163 partial forces :FCA003: 3.ATOM -5.995 0.000 -19.360 partial forces :FCA004: 4.ATOM -7.377 -12.990 13.816 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 0.687967803 0.000000000 -1.162838720 partial forces :FGL003: 3.ATOM -5.994843248 0.000000000 -19.359672527 partial forces :FGL004: 4.ATOM -7.376851916 -12.990379518 13.816202050 partial forces ------- LaTiO3.scf0 -------- --------- :ITE037: 37. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23751E+00 :EFG001: EFG = -1.45441 *10**21 V / m**2 V20 TOT/SRF= 0.99008 0.02152 V22 TOT/SRF= 0.01830 -0.00536 V22M TOT/SRF= 0.87681 -0.00120 V21 TOT/SRF= -0.14097 0.00157 V21M TOT/SRF= 0.03359 -0.00436 -0.55332 0.87681 -0.14097 -1.45441 0.00000 0.00000 0.87681 -0.58992 0.03359 0.00000 0.29839 0.00000 -0.14097 0.03359 1.14324 0.00000 0.00000 1.15603 MAIN DIRECTIONS OF THE EFG -0.9834 1.0000 -0.0978 1.0000 0.9919 -0.0299 -0.0663 0.1274 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 134.4 :ETA001: ASYMM. ETA = 0.58968 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26469E+00 :EFG002: EFG = -10.67857 *10**21 V / m**2 V20 TOT/SRF= 1.42961 0.00388 V22 TOT/SRF= -2.81717 -0.00946 V22M TOT/SRF= -9.44187 -0.02968 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.64255 -9.44187 0.00000 -10.67857 0.00000 0.00000 -9.44187 1.99178 0.00000 0.00000 9.02780 0.00000 0.00000 0.00000 1.65077 0.00000 0.00000 1.65077 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7452 0.0000 0.7452 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 36.7 :ETA002: ASYMM. ETA = 0.69083 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71825E+00 :EFG003: EFG = 1.48564 *10**21 V / m**2 V20 TOT/SRF= 1.28660 0.65287 V22 TOT/SRF= -0.43455 0.09788 V22M TOT/SRF= 0.22272 0.06434 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.17737 0.22272 0.00000 -1.23112 0.00000 0.00000 0.22272 -0.30827 0.00000 0.00000 -0.25452 0.00000 0.00000 0.00000 1.48564 0.00000 0.00000 1.48564 MAIN DIRECTIONS OF THE EFG 1.0000 0.2413 0.0000 -0.2413 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 13.6 :ETA003: ASYMM. ETA = 0.65736 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.72181E+00 :EFG004: EFG = -1.63982 *10**21 V / m**2 V20 TOT/SRF= 0.54169 0.16518 V22 TOT/SRF= 0.51164 0.29147 V22M TOT/SRF= -0.42483 0.06014 V21 TOT/SRF= 1.02573 0.55765 V21M TOT/SRF= 0.86501 -0.02311 0.19890 -0.42483 1.02573 1.54054 0.00000 0.00000 -0.42483 -0.82439 0.86501 0.00000 0.09928 0.00000 1.02573 0.86501 0.62549 0.00000 0.00000 -1.63982 MAIN DIRECTIONS OF THE EFG 0.6878 1.0000 0.5941 0.2422 -0.9000 1.0000 1.0000 -0.4699 -0.6509 :ANG004: ANGLE WITH OLD X-AXIS = 59.4 :ETA004: ASYMM. ETA = 0.87891 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 18.043817774 -2.351541121 17.889930526 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 44.034314662 -31.226994022 -31.046669903 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 38.973028357 -14.283664053 -21.052512412 29.523983500 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1706336E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1706336E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5088684E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5088684E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.8950241E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.8950241E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8283308E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8283308E-03 :DEN : DENSITY INTEGRAL = -29862.01486061 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.93201 -0.93201 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31646 -0.31646 :VZERO:v0,v0c,v0x -1.82730 -0.93201 -0.89530 v5,v5c,v5x -1.82730 -0.93201 -0.89530 :VZERY:v0,v0c,v0x -1.24529 -0.31646 -0.92883 v5,v5c,v5x -1.24529 -0.31646 -0.92883 :VZERX:v0,v0c,v0x -1.86039 -0.95851 -0.90189 v5,v5c,v5x -1.86039 -0.95851 -0.90189 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5374 E(BOTTOM)= -3.831 E(TOP)= -3.244 2 3 186 LOCAL ORBITAL :E1_0001: E( 1)= -1.7989 E(BOTTOM)= -2.239 E(TOP)= -1.358 1 2 172 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.188 E(TOP)= -200.000 0 -1 105 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6793 E(BOTTOM)= -2.231 E(TOP)= -1.128 4 5 190 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3624 E(BOTTOM)= -1.200 E(TOP)= 0.475 3 4 192 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.371 E(TOP)= -200.000 2 -1 99 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6038 E(BOTTOM)= -1.532 E(TOP)= 0.325 1 2 190 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6020 E(BOTTOM)= -1.530 E(TOP)= 0.326 1 2 193 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4818351 -3.4815141 -3.4812233 -3.4809189 -1.7511858 :EIG00006: -1.7508687 -1.7466118 -1.7461901 -1.7451931 -1.7444934 :EIG00011: -1.7419295 -1.7400489 -1.7380285 -1.7352359 -1.7344999 :EIG00016: -1.7329062 -1.6474557 -1.6417725 -1.6397373 -1.6367029 :EIG00021: -0.7207423 -0.6780243 -0.6730636 -0.6590252 -0.6567503 :EIG00026: -0.6519307 -0.6358240 -0.6335297 -0.6209647 -0.6179360 :EIG00031: -0.6045458 -0.6034954 -0.4538082 -0.4525349 -0.4492438 :EIG00036: -0.4460169 -0.4338048 -0.4273506 -0.4252444 -0.4229877 :EIG00041: -0.4210866 -0.3942746 -0.3746035 -0.3723480 0.2630325 :EIG00046: 0.2661602 0.2755063 0.2862594 0.3216827 0.3220755 :EIG00051: 0.3259800 0.3529627 0.3550587 0.3589824 0.3623527 :EIG00056: 0.3650531 0.3746035 0.3799567 0.3862953 0.3913472 :EIG00061: 0.3946499 0.3980372 0.4080929 0.4247471 0.4459523 :EIG00066: 0.4486983 0.4543024 0.4672884 0.4719435 0.4752390 :EIG00071: 0.4916345 0.5041135 0.5080520 0.5117317 0.5169306 :EIG00076: 0.5217093 0.5332527 0.5429835 0.5467644 0.5512395 :EIG00081: 0.7650834 0.7716204 0.7772866 0.7928662 0.8525501 :EIG00086: 0.8593827 0.8749273 0.8809761 0.8909420 0.8930436 :EIG00091: 0.8943604 0.8963708 0.9036726 0.9050674 0.9097713 :EIG00096: 0.9151328 0.9163161 0.9200259 0.9227111 0.9253928 :EIG00101: 0.9258442 0.9265058 0.9274604 0.9289364 0.9308174 :EIG00106: 0.9341656 0.9353936 0.9366617 0.9374813 0.9393141 :EIG00111: 0.9398420 0.9402402 0.9428667 0.9448424 0.9456714 :EIG00116: 0.9466040 0.9478545 0.9486995 0.9506795 0.9528414 :EIG00121: 0.9609337 0.9697093 0.9752320 0.9784075 0.9817298 :EIG00126: 0.9947452 1.0011945 1.0054120 1.0118495 1.0282910 :EIG00131: 1.0647965 1.0746416 1.0767100 1.0871402 1.0905728 :EIG00136: 1.0985749 1.1132956 1.1202804 1.1409250 1.1723812 :EIG00141: 1.1788014 1.1810924 1.1861372 1.1886734 1.1940995 :EIG00146: 1.2034659 1.2164979 1.2211449 1.2242076 1.3635048 :EIG00151: 1.4368575 1.4380537 1.4964887 1.5280757 1.5674225 :EIG00156: 1.6610275 1.6672714 1.6947731 1.6995732 1.7005111 :EIG00161: 1.7092924 1.7151833 1.7319517 1.7582402 1.7784270 :EIG00166: 1.7854495 1.7888759 1.7923413 1.8029909 1.8296618 :EIG00171: 1.8409924 1.8641713 1.8753446 1.8891447 1.9170288 :EIG00176: 1.9354605 1.9521323 1.9584019 1.9701760 1.9935494 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.539986 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0717 5.9470 1.4757 0.0375 1.9813 1.9827 1.9831 0.2620 0.2851 0.4079 0.2965 0.2242 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9863 -3.4501 5.7810 -1.7257 0.0506 -0.5954 0.0056 -0.5867 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: 0.0854 0.3590 0.1661 0.3676 1.4251 0.6122 0.0319 0.4001 QXX QXY QYY QZZ UP TO R :VZZ001: -0.81665 1.39237 -0.99935 1.81600 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.683986 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9267 5.2193 0.3634 0.1667 1.7422 1.7385 1.7386 0.0624 0.0796 0.0660 0.0751 0.0802 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6337 4.9412 -0.4447 0.0141 -0.6055 0.0047 -0.6009 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: 0.0454 0.4503 0.2781 0.4557 0.3494 0.4345 0.1620 0.4720 QXX QXY QYY QZZ UP TO R :VZZ002: -3.62688 -9.46578 1.96672 1.66016 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.731254 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7056 4.0033 0.0170 0.0041 1.3414 1.3275 1.3344 0.0051 0.0024 0.0014 0.0035 0.0046 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: 1.6916 -0.6252 0.0430 -0.8032 0.0065 -1.2718 0.0018 -1.5337 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: 0.0140 0.3966 3.9602 0.4082 0.0105 0.6007 0.0022 0.5619 QXX QXY QYY QZZ UP TO R :VZZ003: -0.80519 0.14349 0.14092 0.66427 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.725446 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7048 3.9997 0.0159 0.0038 1.3352 1.3344 1.3301 0.0031 0.0026 0.0030 0.0040 0.0032 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6907 -0.6239 0.0399 -0.8160 0.0061 -1.2957 0.0017 -1.5593 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: 0.0141 0.3936 3.9598 0.4103 0.0098 0.5916 0.0021 0.5519 QXX QXY QYY QZZ UP TO R :VZZ004: 0.00128 -0.45872 -0.42421 0.42293 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 163.899902 :SUM : SUM OF EIGENVALUES = -75.412574915 :XSUM : SUM OF EIGENVALUES = -107.141771809 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.3066493786 Phidc= 5.41322351397 Eimp-TrlogGimp= 1.69808308592 Tr(Sigma*G)/2-Phidc= -4.10657413536 = 8.67849174986 sum_i Sigma_oo(i)*n(i)/2= 4.543080911 *n/2= 4.69786156061 :EORB -1.20731063337 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.654827974 Ry :2S 001: 2S -38.345148765 Ry :2PP001: 2P* -31.813428429 Ry :2P 001: 2P -31.389361074 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 17.204407076 1.255142887 -17.158561687 0.000000000 :1S 002: 1S -2844.603664966 Ry :2S 002: 2S -451.588353572 Ry :2PP002: 2P* -425.802645145 Ry :2P 002: 2P -395.437303173 Ry :3S 002: 3S -95.592444712 Ry :3PP002: 3P* -84.726517427 Ry :3P 002: 3P -78.807996308 Ry :3DD002: 3D* -59.786313404 Ry :3D 002: 3D -58.520140380 Ry :4S 002: 4S -18.297727903 Ry :4PP002: 4P* -14.300904939 Ry :4P 002: 4P -13.043117628 Ry :4DD002: 4D* -6.494649509 Ry :4D 002: 4D -6.276520218 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.689516273 11.896363382 25.003716718 0.000000000 :1S 003: 1S -36.458849353 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.962942212 6.892569965 8.052578145 -15.723919417 :1S 004: 1S -36.458934065 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838142 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.714670 0.000000 8473.907996 8571.622666 :RTO002: 2 490.944190 0.000000 537553.483663 538044.427853 :RTO003: 3 14.990387 0.000000 304.062374 319.052761 :RTO004: 4 14.983675 0.000000 304.064158 319.047832 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.2756609 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5399858 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6823673 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7312543 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7254459 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 411.89366 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.5024917 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5194295 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6855286 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7259277 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7217456 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0186934 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0032426 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0069588 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0054073 :DIS : CHARGE DISTANCE ( 0.0186934 for atom 1 spin 1) 0.0079419 :BIG check (qbig,qrms,qtot) 0.623D-02 0.683D-02 0.794D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.000774594346887E-006 20 :PLANE: INTERSTITIAL TOTAL 56.13273 DISTAN 0.356D-01 % :CHARG: CLM CHARGE TOTAL 1.27463 DISTAN 0.196D+00 % :REDuction and DMIX in Broyd: 1.0842 0.2000 :INFO : Dynamic rescale 0.245D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Bounds 0.565D-01 0.200D+00 0.807D+00 0.565D-01 :DIRM : MEMORY 8/8 RESCALE 2.453 RED 1.010 PRED 0.207 NEXT 0.124 :INFO : DMIXM and Projections 0.565D-01 0.124D+00 :DIRP : |BROYD|= 0.175D-01 |PRATT|= 0.567D-02 ANGLE= 67.8 DEGREES :DIRB : |BROYD|= 0.423D-01 |PRATT|= 0.127D-01 ANGLE= 51.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.4984562 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5206967 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6851587 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7260054 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7217626 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.91350857 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1.318 -1.096 0.731 0.000 partial forces :FOR003: 3.ATOM 20.253 -19.331 -6.043 0.000 partial forces :FOR004: 4.ATOM 20.349 -7.391 -13.000 13.800 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.731 0.000 -1.096 partial forces :FCA003: 3.ATOM -6.043 0.000 -19.331 partial forces :FCA004: 4.ATOM -7.391 -13.000 13.800 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 0.731368839 0.000000000 -1.096398234 partial forces :FGL003: 3.ATOM -6.042953185 0.000000000 -19.330630640 partial forces :FGL004: 4.ATOM -7.391094088 -12.999934267 13.800064083 partial forces ------- LaTiO3.scf0 -------- --------- :ITE038: 38. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23810E+00 :EFG001: EFG = -1.63900 *10**21 V / m**2 V20 TOT/SRF= 1.10809 0.02499 V22 TOT/SRF= 0.05423 -0.00461 V22M TOT/SRF= 0.99661 0.00180 V21 TOT/SRF= -0.11700 0.00229 V21M TOT/SRF= -0.03066 -0.00596 -0.58553 0.99661 -0.11700 -1.63900 0.00000 0.00000 0.99661 -0.69399 -0.03066 0.00000 0.34630 0.00000 -0.11700 -0.03066 1.27952 0.00000 0.00000 1.29271 MAIN DIRECTIONS OF THE EFG -0.9491 1.0000 -0.0960 1.0000 0.9534 -0.0636 -0.0275 0.1567 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 133.4 :ETA001: ASYMM. ETA = 0.57743 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26441E+00 :EFG002: EFG = -10.68334 *10**21 V / m**2 V20 TOT/SRF= 1.43918 0.00423 V22 TOT/SRF= -2.78215 -0.00925 V22M TOT/SRF= -9.45145 -0.02979 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.61306 -9.45145 0.00000 -10.68334 0.00000 0.00000 -9.45145 1.95124 0.00000 0.00000 9.02152 0.00000 0.00000 0.00000 1.66182 0.00000 0.00000 1.66182 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7481 0.0000 0.7481 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 36.8 :ETA002: ASYMM. ETA = 0.68890 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71879E+00 :EFG003: EFG = 1.42617 *10**21 V / m**2 V20 TOT/SRF= 1.23510 0.65036 V22 TOT/SRF= -0.41734 0.09836 V22M TOT/SRF= 0.22115 0.06422 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.13042 0.22115 0.00000 -1.18539 0.00000 0.00000 0.22115 -0.29574 0.00000 0.00000 -0.24077 0.00000 0.00000 0.00000 1.42617 0.00000 0.00000 1.42617 MAIN DIRECTIONS OF THE EFG 1.0000 0.2486 0.0000 -0.2486 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 14.0 :ETA003: ASYMM. ETA = 0.66235 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.72164E+00 :EFG004: EFG = -1.59978 *10**21 V / m**2 V20 TOT/SRF= 0.52725 0.16448 V22 TOT/SRF= 0.50312 0.29188 V22M TOT/SRF= -0.41692 0.05988 V21 TOT/SRF= 0.97123 0.55628 V21M TOT/SRF= 0.85720 -0.02370 0.19871 -0.41692 0.97123 1.48073 0.00000 0.00000 -0.41692 -0.80752 0.85720 0.00000 0.11905 0.00000 0.97123 0.85720 0.60881 0.00000 0.00000 -1.59978 MAIN DIRECTIONS OF THE EFG 0.6758 1.0000 0.5789 0.2515 -0.8722 1.0000 1.0000 -0.4564 -0.6427 :ANG004: ANGLE WITH OLD X-AXIS = 59.7 :ETA004: ASYMM. ETA = 0.85116 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 29.496010342 -5.208854380 29.032438102 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 45.306301131 -33.545884630 -30.452168176 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 41.339202039 -14.587847799 -22.553742873 31.423764961 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1708738E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1708738E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5091807E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5091807E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.8996121E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.8996121E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8281918E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8281918E-03 :DEN : DENSITY INTEGRAL = -29861.99912316 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.93161 -0.93161 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31680 -0.31680 :VZERO:v0,v0c,v0x -1.82695 -0.93161 -0.89534 v5,v5c,v5x -1.82695 -0.93161 -0.89534 :VZERY:v0,v0c,v0x -1.24547 -0.31680 -0.92867 v5,v5c,v5x -1.24547 -0.31680 -0.92867 :VZERX:v0,v0c,v0x -1.86035 -0.95871 -0.90164 v5,v5c,v5x -1.86035 -0.95871 -0.90164 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5365 E(BOTTOM)= -3.830 E(TOP)= -3.243 2 3 183 LOCAL ORBITAL :E1_0001: E( 1)= -1.7980 E(BOTTOM)= -2.239 E(TOP)= -1.357 1 2 171 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.189 E(TOP)= -200.000 0 -1 105 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6796 E(BOTTOM)= -2.231 E(TOP)= -1.128 4 5 184 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3627 E(BOTTOM)= -1.200 E(TOP)= 0.474 3 4 187 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.371 E(TOP)= -200.000 2 -1 97 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6031 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 193 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6019 E(BOTTOM)= -1.530 E(TOP)= 0.326 1 2 198 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4809174 -3.4805967 -3.4803052 -3.4800012 -1.7510938 :EIG00006: -1.7507704 -1.7464363 -1.7460815 -1.7441456 -1.7438077 :EIG00011: -1.7412898 -1.7392645 -1.7362487 -1.7333330 -1.7330211 :EIG00016: -1.7311300 -1.6477464 -1.6420326 -1.6400337 -1.6369988 :EIG00021: -0.7207665 -0.6777813 -0.6727880 -0.6587620 -0.6563714 :EIG00026: -0.6517011 -0.6358009 -0.6333824 -0.6206774 -0.6176465 :EIG00031: -0.6042185 -0.6032517 -0.4540551 -0.4527135 -0.4494489 :EIG00036: -0.4462097 -0.4341161 -0.4275706 -0.4254863 -0.4231753 :EIG00041: -0.4212156 -0.3943833 -0.3747587 -0.3725422 0.2634244 :EIG00046: 0.2661094 0.2757492 0.2869910 0.3222792 0.3224021 :EIG00051: 0.3262496 0.3530937 0.3551148 0.3589995 0.3624771 :EIG00056: 0.3652347 0.3749365 0.3801868 0.3864122 0.3915641 :EIG00061: 0.3951133 0.3983418 0.4081527 0.4252500 0.4463440 :EIG00066: 0.4494336 0.4545641 0.4675154 0.4723616 0.4753841 :EIG00071: 0.4919143 0.5043004 0.5083208 0.5117792 0.5170342 :EIG00076: 0.5217239 0.5333656 0.5431836 0.5471348 0.5514540 :EIG00081: 0.7658917 0.7721389 0.7776236 0.7932749 0.8530042 :EIG00086: 0.8599910 0.8755553 0.8814175 0.8911912 0.8931018 :EIG00091: 0.8946876 0.8964199 0.9036190 0.9048848 0.9094524 :EIG00096: 0.9148578 0.9160789 0.9197282 0.9223640 0.9250815 :EIG00101: 0.9255220 0.9264822 0.9271719 0.9285963 0.9305000 :EIG00106: 0.9338582 0.9352000 0.9363714 0.9371849 0.9390580 :EIG00111: 0.9396047 0.9399298 0.9425379 0.9446257 0.9454404 :EIG00116: 0.9463739 0.9478766 0.9484010 0.9503741 0.9531263 :EIG00121: 0.9607225 0.9699216 0.9755048 0.9788033 0.9822953 :EIG00126: 0.9951452 1.0010829 1.0053547 1.0123121 1.0281491 :EIG00131: 1.0648029 1.0745655 1.0776249 1.0870523 1.0906332 :EIG00136: 1.0985782 1.1133417 1.1204619 1.1409867 1.1722594 :EIG00141: 1.1786462 1.1814430 1.1863838 1.1891101 1.1944538 :EIG00146: 1.2034569 1.2164407 1.2210526 1.2240854 1.3635156 :EIG00151: 1.4368445 1.4380483 1.4964487 1.5281044 1.5674638 :EIG00156: 1.6610672 1.6670985 1.6948550 1.6997272 1.7006799 :EIG00161: 1.7094869 1.7152138 1.7318306 1.7583710 1.7787501 :EIG00166: 1.7855698 1.7890596 1.7925554 1.8032512 1.8297466 :EIG00171: 1.8412661 1.8643277 1.8754976 1.8892129 1.9172548 :EIG00176: 1.9356119 1.9522623 1.9585737 1.9701353 1.9936357 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.535595 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0716 5.9469 1.4715 0.0375 1.9812 1.9826 1.9830 0.2616 0.2844 0.4057 0.2962 0.2236 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9863 -3.4492 5.7808 -1.7248 0.0506 -0.5953 0.0056 -0.5865 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: 0.0854 0.3591 0.1661 0.3681 1.4209 0.6120 0.0319 0.4003 QXX QXY QYY QZZ UP TO R :VZZ001: -0.78180 1.33230 -0.96275 1.74455 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.684795 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9267 5.2195 0.3638 0.1670 1.7423 1.7386 1.7387 0.0625 0.0798 0.0661 0.0752 0.0802 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8813 -1.6340 4.9415 -0.4449 0.0141 -0.6053 0.0047 -0.6007 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: 0.0454 0.4507 0.2780 0.4560 0.3497 0.4347 0.1622 0.4719 QXX QXY QYY QZZ UP TO R :VZZ002: -3.62321 -9.46910 1.94236 1.68086 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.729851 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7055 4.0020 0.0170 0.0040 1.3409 1.3269 1.3342 0.0051 0.0024 0.0014 0.0034 0.0046 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: 1.6915 -0.6244 0.0430 -0.8036 0.0065 -1.2716 0.0018 -1.5328 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: 0.0140 0.3967 3.9590 0.4085 0.0105 0.6005 0.0022 0.5620 QXX QXY QYY QZZ UP TO R :VZZ003: -0.79787 0.14336 0.15688 0.64099 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.725134 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7048 3.9994 0.0159 0.0038 1.3351 1.3342 1.3301 0.0031 0.0026 0.0030 0.0040 0.0032 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6907 -0.6238 0.0398 -0.8164 0.0061 -1.2957 0.0017 -1.5589 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: 0.0141 0.3938 3.9596 0.4106 0.0098 0.5915 0.0021 0.5519 QXX QXY QYY QZZ UP TO R :VZZ004: 0.00229 -0.46378 -0.42009 0.41779 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 163.880407 :SUM : SUM OF EIGENVALUES = -75.381128734 :XSUM : SUM OF EIGENVALUES = -107.072686407 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.3066493786 Phidc= 5.41322351397 Eimp-TrlogGimp= 1.69808308592 Tr(Sigma*G)/2-Phidc= -4.10657413536 = 8.67849174986 sum_i Sigma_oo(i)*n(i)/2= 4.543080911 *n/2= 4.69786156061 :EORB -1.20731063337 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.653452242 Ry :2S 001: 2S -38.344107483 Ry :2PP001: 2P* -31.812353214 Ry :2P 001: 2P -31.388288168 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 27.756873424 3.235621166 -27.567640050 0.000000000 :1S 002: 1S -2844.604750227 Ry :2S 002: 2S -451.589351999 Ry :2PP002: 2P* -425.803665934 Ry :2P 002: 2P -395.438316247 Ry :3S 002: 3S -95.593216046 Ry :3PP002: 3P* -84.727300005 Ry :3P 002: 3P -78.808766884 Ry :3DD002: 3D* -59.787117342 Ry :3D 002: 3D -58.520940102 Ry :4S 002: 4S -18.298236331 Ry :4PP002: 4P* -14.301403980 Ry :4P 002: 4P -13.043602792 Ry :4DD002: 4D* -6.495112431 Ry :4D 002: 4D -6.276979027 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 28.030005155 12.813006545 24.930063222 0.000000000 :1S 003: 1S -36.457471537 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 19.932780179 7.047739387 8.689739271 -16.496470126 :1S 004: 1S -36.458144686 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838171 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.711707 0.000000 8473.903459 8571.615166 :RTO002: 2 490.955916 0.000000 537553.545808 538044.501724 :RTO003: 3 14.988643 0.000000 304.061148 319.049790 :RTO004: 4 14.982309 0.000000 304.062763 319.045072 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.2780797 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5355951 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6831765 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7298510 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7251336 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 411.87364 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.4984562 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5206967 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6851587 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7260054 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7217626 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0144927 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0025236 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0045024 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0040257 :DIS : CHARGE DISTANCE ( 0.0144927 for atom 1 spin 1) 0.0059140 :BIG check (qbig,qrms,qtot) 0.483D-02 0.519D-02 0.591D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.497041514449979E-007 20 :PLANE: INTERSTITIAL TOTAL 56.13153 DISTAN 0.287D-01 % :CHARG: CLM CHARGE TOTAL 1.27467 DISTAN 0.142D+00 % :REDuction and DMIX in Broyd: 1.0882 0.2000 :INFO : Dynamic rescale 0.238D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Bounds 0.763D-01 0.200D+00 0.798D+00 0.763D-01 :DIRM : MEMORY 8/8 RESCALE 2.377 RED 0.741 PRED 0.124 NEXT 0.125 :INFO : DMIXM and Projections 0.763D-01 0.125D+00 :DIRP : |BROYD|= 0.236D-02 |PRATT|= 0.597D-02 ANGLE= 76.7 DEGREES :DIRB : |BROYD|= 0.633D-02 |PRATT|= 0.127D-01 ANGLE= 69.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.4992385 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5207479 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6852171 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7258601 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7216827 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.92967041 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 2.457 -1.973 1.465 0.000 partial forces :FOR003: 3.ATOM 21.456 -20.733 -5.522 0.000 partial forces :FOR004: 4.ATOM 21.723 -7.540 -13.864 14.927 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 1.465 0.000 -1.973 partial forces :FCA003: 3.ATOM -5.522 0.000 -20.733 partial forces :FCA004: 4.ATOM -7.540 -13.864 14.927 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 1.464798052 0.000000000 -1.973233214 partial forces :FGL003: 3.ATOM -5.522104954 0.000000000 -20.732878085 partial forces :FGL004: 4.ATOM -7.540108412 -13.864003602 14.927294835 partial forces ------- LaTiO3.scf0 -------- --------- :ITE039: 39. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23812E+00 :EFG001: EFG = -1.66396 *10**21 V / m**2 V20 TOT/SRF= 1.13636 0.02565 V22 TOT/SRF= 0.04315 -0.00487 V22M TOT/SRF= 1.00556 0.00200 V21 TOT/SRF= -0.12105 0.00221 V21M TOT/SRF= -0.02675 -0.00585 -0.61293 1.00556 -0.12105 -1.66396 0.00000 0.00000 1.00556 -0.69923 -0.02675 0.00000 0.33890 0.00000 -0.12105 -0.02675 1.31216 0.00000 0.00000 1.32506 MAIN DIRECTIONS OF THE EFG -0.9602 1.0000 -0.0934 1.0000 0.9647 -0.0596 -0.0301 0.1509 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 133.7 :ETA001: ASYMM. ETA = 0.59265 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26442E+00 :EFG002: EFG = -10.68188 *10**21 V / m**2 V20 TOT/SRF= 1.43981 0.00424 V22 TOT/SRF= -2.77893 -0.00920 V22M TOT/SRF= -9.45050 -0.02981 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.61021 -9.45050 0.00000 -10.68188 0.00000 0.00000 -9.45050 1.94766 0.00000 0.00000 9.01933 0.00000 0.00000 0.00000 1.66255 0.00000 0.00000 1.66255 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7483 0.0000 0.7483 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 36.8 :ETA002: ASYMM. ETA = 0.68872 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71874E+00 :EFG003: EFG = 1.41186 *10**21 V / m**2 V20 TOT/SRF= 1.22271 0.65029 V22 TOT/SRF= -0.41339 0.09847 V22M TOT/SRF= 0.21996 0.06421 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.11932 0.21996 0.00000 -1.17419 0.00000 0.00000 0.21996 -0.29254 0.00000 0.00000 -0.23767 0.00000 0.00000 0.00000 1.41186 0.00000 0.00000 1.41186 MAIN DIRECTIONS OF THE EFG 1.0000 0.2495 0.0000 -0.2495 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 14.0 :ETA003: ASYMM. ETA = 0.66333 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.72161E+00 :EFG004: EFG = -1.59151 *10**21 V / m**2 V20 TOT/SRF= 0.52369 0.16430 V22 TOT/SRF= 0.49893 0.29197 V22M TOT/SRF= -0.41648 0.05985 V21 TOT/SRF= 0.95984 0.55620 V21M TOT/SRF= 0.85592 -0.02370 0.19658 -0.41648 0.95984 1.46721 0.00000 0.00000 -0.41648 -0.80128 0.85592 0.00000 0.12430 0.00000 0.95984 0.85592 0.60470 0.00000 0.00000 -1.59151 MAIN DIRECTIONS OF THE EFG 0.6722 1.0000 0.5776 0.2539 -0.8678 1.0000 1.0000 -0.4518 -0.6422 :ANG004: ANGLE WITH OLD X-AXIS = 59.8 :ETA004: ASYMM. ETA = 0.84379 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 35.065642255 -3.707132229 34.869133017 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 45.957245944 -34.214900719 -30.682389470 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 42.295158522 -14.888711307 -23.304167599 32.001913732 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1708549E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1708549E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5090698E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5090698E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9005970E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9005970E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8289785E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8289785E-03 :DEN : DENSITY INTEGRAL = -29862.02909566 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.93152 -0.93152 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31684 -0.31684 :VZERO:v0,v0c,v0x -1.82690 -0.93152 -0.89538 v5,v5c,v5x -1.82690 -0.93152 -0.89538 :VZERY:v0,v0c,v0x -1.24549 -0.31684 -0.92865 v5,v5c,v5x -1.24549 -0.31684 -0.92865 :VZERX:v0,v0c,v0x -1.86039 -0.95877 -0.90162 v5,v5c,v5x -1.86039 -0.95877 -0.90162 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5364 E(BOTTOM)= -3.830 E(TOP)= -3.243 2 3 173 LOCAL ORBITAL :E1_0001: E( 1)= -1.7980 E(BOTTOM)= -2.239 E(TOP)= -1.357 1 2 179 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.189 E(TOP)= -200.000 0 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6795 E(BOTTOM)= -2.231 E(TOP)= -1.128 4 5 187 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3626 E(BOTTOM)= -1.200 E(TOP)= 0.475 3 4 192 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.371 E(TOP)= -200.000 2 -1 97 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6031 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 192 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6019 E(BOTTOM)= -1.530 E(TOP)= 0.326 1 2 193 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4808535 -3.4805328 -3.4802413 -3.4799373 -1.7511753 :EIG00006: -1.7508536 -1.7465180 -1.7461629 -1.7440858 -1.7437353 :EIG00011: -1.7411864 -1.7391924 -1.7360636 -1.7331773 -1.7328224 :EIG00016: -1.7309388 -1.6477040 -1.6419881 -1.6399906 -1.6369553 :EIG00021: -0.7207799 -0.6778174 -0.6728247 -0.6587929 -0.6564145 :EIG00026: -0.6517270 -0.6358181 -0.6334090 -0.6207167 -0.6176895 :EIG00031: -0.6042560 -0.6032883 -0.4540325 -0.4526829 -0.4494219 :EIG00036: -0.4461768 -0.4340840 -0.4275500 -0.4254645 -0.4231520 :EIG00041: -0.4211907 -0.3943596 -0.3747434 -0.3725251 0.2634019 :EIG00046: 0.2660900 0.2757398 0.2869516 0.3222787 0.3223766 :EIG00051: 0.3262501 0.3530656 0.3550889 0.3589694 0.3624715 :EIG00056: 0.3652108 0.3749137 0.3801657 0.3864019 0.3915360 :EIG00061: 0.3950788 0.3983309 0.4081225 0.4252003 0.4463007 :EIG00066: 0.4493879 0.4545156 0.4674774 0.4722934 0.4753532 :EIG00071: 0.4918690 0.5042595 0.5082752 0.5117553 0.5170139 :EIG00076: 0.5217001 0.5333333 0.5431500 0.5470932 0.5514126 :EIG00081: 0.7659490 0.7721284 0.7776461 0.7933058 0.8529994 :EIG00086: 0.8600756 0.8756132 0.8814196 0.8912108 0.8931625 :EIG00091: 0.8947119 0.8964629 0.9036711 0.9049253 0.9095087 :EIG00096: 0.9149101 0.9161263 0.9197900 0.9224266 0.9251380 :EIG00101: 0.9255799 0.9265343 0.9272264 0.9286499 0.9305618 :EIG00106: 0.9339127 0.9352535 0.9364292 0.9372434 0.9391191 :EIG00111: 0.9396676 0.9399947 0.9425958 0.9446713 0.9454995 :EIG00116: 0.9464368 0.9479441 0.9484642 0.9504306 0.9532084 :EIG00121: 0.9607563 0.9699580 0.9755211 0.9788282 0.9823295 :EIG00126: 0.9951801 1.0011092 1.0053594 1.0123253 1.0281613 :EIG00131: 1.0648028 1.0745716 1.0776562 1.0870652 1.0906479 :EIG00136: 1.0985846 1.1133634 1.1205029 1.1410141 1.1722792 :EIG00141: 1.1786677 1.1814676 1.1864087 1.1891255 1.1944678 :EIG00146: 1.2034789 1.2164636 1.2210722 1.2241055 1.3635048 :EIG00151: 1.4368408 1.4380416 1.4964439 1.5280890 1.5674613 :EIG00156: 1.6610597 1.6670930 1.6948440 1.6997172 1.7006717 :EIG00161: 1.7094787 1.7152136 1.7318092 1.7583580 1.7787287 :EIG00166: 1.7855506 1.7890421 1.7925563 1.8032354 1.8297194 :EIG00171: 1.8412909 1.8643303 1.8754971 1.8891976 1.9172571 :EIG00176: 1.9356091 1.9522648 1.9585703 1.9701202 1.9936391 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.535379 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0716 5.9470 1.4711 0.0375 1.9813 1.9827 1.9831 0.2616 0.2842 0.4055 0.2962 0.2236 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9863 -3.4492 5.7809 -1.7248 0.0506 -0.5954 0.0056 -0.5865 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: 0.0854 0.3591 0.1661 0.3681 1.4206 0.6119 0.0319 0.4003 QXX QXY QYY QZZ UP TO R :VZZ001: -0.77083 1.32754 -0.95902 1.72985 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.684617 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9267 5.2195 0.3638 0.1669 1.7422 1.7386 1.7387 0.0625 0.0798 0.0661 0.0752 0.0802 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6339 4.9414 -0.4449 0.0141 -0.6053 0.0047 -0.6007 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: 0.0454 0.4506 0.2780 0.4560 0.3497 0.4347 0.1621 0.4718 QXX QXY QYY QZZ UP TO R :VZZ002: -3.62147 -9.46762 1.94020 1.68126 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.730091 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7055 4.0022 0.0170 0.0040 1.3410 1.3269 1.3343 0.0051 0.0024 0.0014 0.0034 0.0046 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: 1.6915 -0.6245 0.0430 -0.8035 0.0065 -1.2715 0.0018 -1.5328 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: 0.0140 0.3968 3.9592 0.4084 0.0105 0.6005 0.0022 0.5620 QXX QXY QYY QZZ UP TO R :VZZ003: -0.79844 0.14343 0.15678 0.64166 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.725223 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7048 3.9995 0.0159 0.0038 1.3351 1.3342 1.3301 0.0031 0.0026 0.0030 0.0040 0.0032 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6907 -0.6238 0.0399 -0.8163 0.0061 -1.2957 0.0017 -1.5589 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: 0.0141 0.3938 3.9596 0.4106 0.0098 0.5915 0.0021 0.5518 QXX QXY QYY QZZ UP TO R :VZZ004: 0.00312 -0.46406 -0.42008 0.41696 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 163.879093 :SUM : SUM OF EIGENVALUES = -75.382051200 :XSUM : SUM OF EIGENVALUES = -107.074424197 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.3066493786 Phidc= 5.41322351397 Eimp-TrlogGimp= 1.69808308592 Tr(Sigma*G)/2-Phidc= -4.10657413536 = 8.67849174986 sum_i Sigma_oo(i)*n(i)/2= 4.543080911 *n/2= 4.69786156061 :EORB -1.20731063337 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.653112250 Ry :2S 001: 2S -38.343925734 Ry :2PP001: 2P* -31.812153142 Ry :2P 001: 2P -31.388089372 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 32.752388036 1.920714780 -32.696020810 0.000000000 :1S 002: 1S -2844.604576995 Ry :2S 002: 2S -451.589196334 Ry :2PP002: 2P* -425.803506561 Ry :2P 002: 2P -395.438158186 Ry :3S 002: 3S -95.593091332 Ry :3PP002: 3P* -84.727173746 Ry :3P 002: 3P -78.808642222 Ry :3DD002: 3D* -59.786988527 Ry :3D 002: 3D -58.520811848 Ry :4S 002: 4S -18.298146538 Ry :4PP002: 4P* -14.301315427 Ry :4P 002: 4P -13.043516085 Ry :4DD002: 4D* -6.495029391 Ry :4D 002: 4D -6.276896615 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 28.141249623 12.972003025 24.973126914 0.000000000 :1S 003: 1S -36.457585148 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 20.144514236 7.108379714 8.864169418 -16.634268610 :1S 004: 1S -36.458139030 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838165 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.711104 0.000000 8473.901177 8571.612282 :RTO002: 2 490.959044 0.000000 537553.537099 538044.496143 :RTO003: 3 14.988938 0.000000 304.061098 319.050035 :RTO004: 4 14.982404 0.000000 304.062642 319.045046 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.2773024 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5353791 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6829983 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7300907 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7252231 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 411.87296 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.4992385 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5207479 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6852171 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7258601 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7216827 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0142386 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0026383 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0049036 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0041267 :DIS : CHARGE DISTANCE ( 0.0142386 for atom 1 spin 1) 0.0060068 :BIG check (qbig,qrms,qtot) 0.475D-02 0.517D-02 0.601D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.327676773321415E-007 20 :PLANE: INTERSTITIAL TOTAL 56.13112 DISTAN 0.283D-01 % :CHARG: CLM CHARGE TOTAL 1.27467 DISTAN 0.140D+00 % :REDuction and DMIX in Broyd: 1.0881 0.2000 :INFO : Dynamic rescale 0.231D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Bounds 0.776D-01 0.200D+00 0.159D+01 0.776D-01 :DIRM : MEMORY 8/8 RESCALE 2.307 RED 0.982 PRED 0.125 NEXT 0.063 :INFO : DMIXM and Projections 0.776D-01 0.631D-01 :DIRP : |BROYD|= 0.471D-02 |PRATT|= 0.582D-02 ANGLE= 93.4 DEGREES :DIRB : |BROYD|= 0.116D-01 |PRATT|= 0.126D-01 ANGLE= 96.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.078 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.5023875 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5203450 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6853016 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7255983 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7215791 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.93073127 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 2.813 -1.786 2.173 0.000 partial forces :FOR003: 3.ATOM 21.997 -21.243 -5.709 0.000 partial forces :FOR004: 4.ATOM 22.477 -7.780 -14.440 15.368 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 2.173 0.000 -1.786 partial forces :FCA003: 3.ATOM -5.709 0.000 -21.243 partial forces :FCA004: 4.ATOM -7.780 -14.440 15.368 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 2.173112207 0.000000000 -1.786417449 partial forces :FGL003: 3.ATOM -5.709262556 0.000000000 -21.242897694 partial forces :FGL004: 4.ATOM -7.780331593 -14.439998181 15.367645122 partial forces ------- LaTiO3.scf0 -------- --------- :ITE040: 40. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23792E+00 :EFG001: EFG = -1.67196 *10**21 V / m**2 V20 TOT/SRF= 1.17218 0.02628 V22 TOT/SRF= 0.00495 -0.00575 V22M TOT/SRF= 0.99205 0.00159 V21 TOT/SRF= -0.13737 0.00180 V21M TOT/SRF= 0.00083 -0.00516 -0.67181 0.99205 -0.13737 -1.67196 0.00000 0.00000 0.99205 -0.68171 0.00083 0.00000 0.30639 0.00000 -0.13737 0.00083 1.35352 0.00000 0.00000 1.36557 MAIN DIRECTIONS OF THE EFG -0.9982 0.9959 -0.0880 1.0000 1.0000 -0.0422 -0.0456 0.1299 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 135.0 :ETA001: ASYMM. ETA = 0.63350 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26455E+00 :EFG002: EFG = -10.68097 *10**21 V / m**2 V20 TOT/SRF= 1.44046 0.00418 V22 TOT/SRF= -2.78170 -0.00917 V22M TOT/SRF= -9.44835 -0.02983 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.61334 -9.44835 0.00000 -10.68097 0.00000 0.00000 -9.44835 1.95005 0.00000 0.00000 9.01767 0.00000 0.00000 0.00000 1.66330 0.00000 0.00000 1.66330 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7480 0.0000 0.7480 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 36.8 :ETA002: ASYMM. ETA = 0.68855 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71853E+00 :EFG003: EFG = 1.40514 *10**21 V / m**2 V20 TOT/SRF= 1.21688 0.65114 V22 TOT/SRF= -0.40716 0.09865 V22M TOT/SRF= 0.21735 0.06420 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.10973 0.21735 0.00000 -1.16411 0.00000 0.00000 0.21735 -0.29540 0.00000 0.00000 -0.24102 0.00000 0.00000 0.00000 1.40514 0.00000 0.00000 1.40514 MAIN DIRECTIONS OF THE EFG 1.0000 0.2502 0.0000 -0.2502 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 14.0 :ETA003: ASYMM. ETA = 0.65694 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.72163E+00 :EFG004: EFG = -1.58789 *10**21 V / m**2 V20 TOT/SRF= 0.52163 0.16414 V22 TOT/SRF= 0.49536 0.29217 V22M TOT/SRF= -0.41758 0.05987 V21 TOT/SRF= 0.95580 0.55663 V21M TOT/SRF= 0.85467 -0.02356 0.19420 -0.41758 0.95580 1.46089 0.00000 0.00000 -0.41758 -0.79652 0.85467 0.00000 0.12700 0.00000 0.95580 0.85467 0.60232 0.00000 0.00000 -1.58789 MAIN DIRECTIONS OF THE EFG 0.6707 1.0000 0.5792 0.2545 -0.8683 1.0000 1.0000 -0.4496 -0.6430 :ANG004: ANGLE WITH OLD X-AXIS = 59.9 :ETA004: ASYMM. ETA = 0.84004 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 41.608059858 0.126152969 41.607868614 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 46.992449536 -35.019120610 -31.336105455 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 43.535101534 -15.489986028 -24.403599021 32.555026544 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1707796E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1707796E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087678E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087678E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9009815E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9009815E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8302580E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8302580E-03 :DEN : DENSITY INTEGRAL = -29862.06230713 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.93146 -0.93146 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31687 -0.31687 :VZERO:v0,v0c,v0x -1.82691 -0.93146 -0.89545 v5,v5c,v5x -1.82691 -0.93146 -0.89545 :VZERY:v0,v0c,v0x -1.24552 -0.31687 -0.92865 v5,v5c,v5x -1.24552 -0.31687 -0.92865 :VZERX:v0,v0c,v0x -1.86055 -0.95891 -0.90164 v5,v5c,v5x -1.86055 -0.95891 -0.90164 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5366 E(BOTTOM)= -3.830 E(TOP)= -3.243 2 3 188 LOCAL ORBITAL :E1_0001: E( 1)= -1.7982 E(BOTTOM)= -2.239 E(TOP)= -1.358 1 2 179 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.189 E(TOP)= -200.000 0 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6794 E(BOTTOM)= -2.231 E(TOP)= -1.128 4 5 184 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3625 E(BOTTOM)= -1.200 E(TOP)= 0.475 3 4 193 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.371 E(TOP)= -200.000 2 -1 96 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6035 E(BOTTOM)= -1.532 E(TOP)= 0.325 1 2 189 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6020 E(BOTTOM)= -1.530 E(TOP)= 0.326 1 2 195 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4811000 -3.4807791 -3.4804879 -3.4801837 -1.7515396 :EIG00006: -1.7512231 -1.7469014 -1.7465329 -1.7443593 -1.7438886 :EIG00011: -1.7412457 -1.7393688 -1.7362478 -1.7334694 -1.7328939 :EIG00016: -1.7311101 -1.6475802 -1.6418706 -1.6398646 -1.6368291 :EIG00021: -0.7207812 -0.6779363 -0.6729573 -0.6589111 -0.6565877 :EIG00026: -0.6518232 -0.6358359 -0.6334786 -0.6208528 -0.6178359 :EIG00031: -0.6043971 -0.6034023 -0.4539368 -0.4525922 -0.4493345 :EIG00036: -0.4460824 -0.4339592 -0.4274698 -0.4253762 -0.4230760 :EIG00041: -0.4211245 -0.3942960 -0.3746846 -0.3724538 0.2632464 :EIG00046: 0.2660841 0.2756468 0.2866585 0.3220927 0.3222155 :EIG00051: 0.3261593 0.3529897 0.3550362 0.3589151 0.3624457 :EIG00056: 0.3651256 0.3747900 0.3800714 0.3863677 0.3914371 :EIG00061: 0.3948921 0.3982429 0.4080630 0.4249783 0.4461290 :EIG00066: 0.4490942 0.4543726 0.4673717 0.4720623 0.4752834 :EIG00071: 0.4917323 0.5041576 0.5081399 0.5117188 0.5169628 :EIG00076: 0.5216748 0.5332674 0.5430529 0.5469300 0.5512924 :EIG00081: 0.7657815 0.7718760 0.7775265 0.7931790 0.8527791 :EIG00086: 0.8600236 0.8755107 0.8812099 0.8910963 0.8932177 :EIG00091: 0.8945815 0.8964569 0.9037330 0.9050076 0.9096357 :EIG00096: 0.9150231 0.9162087 0.9199183 0.9225636 0.9252637 :EIG00101: 0.9257045 0.9265573 0.9273328 0.9287721 0.9306881 :EIG00106: 0.9340255 0.9353323 0.9365495 0.9373620 0.9392286 :EIG00111: 0.9397726 0.9401266 0.9427220 0.9447474 0.9456039 :EIG00116: 0.9465443 0.9479900 0.9485910 0.9505446 0.9532220 :EIG00121: 0.9608323 0.9699133 0.9753916 0.9787086 0.9821642 :EIG00126: 0.9950993 1.0011717 1.0053667 1.0121578 1.0282210 :EIG00131: 1.0648019 1.0746065 1.0773951 1.0871109 1.0906293 :EIG00136: 1.0985843 1.1133849 1.1205132 1.1410262 1.1723434 :EIG00141: 1.1787487 1.1813504 1.1863288 1.1890085 1.1943519 :EIG00146: 1.2035217 1.2165196 1.2211324 1.2241756 1.3634837 :EIG00151: 1.4368407 1.4380346 1.4964501 1.5280562 1.5674509 :EIG00156: 1.6610407 1.6671377 1.6947924 1.6996450 1.7006095 :EIG00161: 1.7094072 1.7152028 1.7317922 1.7582954 1.7785902 :EIG00166: 1.7854702 1.7889426 1.7925055 1.8031174 1.8296209 :EIG00171: 1.8412600 1.8642917 1.8754514 1.8891387 1.9171916 :EIG00176: 1.9355562 1.9522405 1.9585121 1.9701057 1.9936186 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.536197 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0716 5.9468 1.4721 0.0375 1.9812 1.9826 1.9831 0.2619 0.2842 0.4058 0.2963 0.2240 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9863 -3.4494 5.7808 -1.7250 0.0506 -0.5955 0.0056 -0.5867 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: 0.0854 0.3590 0.1661 0.3680 1.4215 0.6120 0.0319 0.4001 QXX QXY QYY QZZ UP TO R :VZZ001: -0.75337 1.33406 -0.96106 1.71442 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.684186 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9267 5.2195 0.3636 0.1667 1.7422 1.7386 1.7387 0.0625 0.0797 0.0660 0.0752 0.0802 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8813 -1.6338 4.9413 -0.4448 0.0141 -0.6054 0.0047 -0.6008 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: 0.0454 0.4504 0.2781 0.4558 0.3495 0.4346 0.1620 0.4718 QXX QXY QYY QZZ UP TO R :VZZ002: -3.61743 -9.46373 1.94107 1.67636 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.730850 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7056 4.0029 0.0170 0.0040 1.3413 1.3272 1.3344 0.0051 0.0024 0.0014 0.0034 0.0046 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: 1.6915 -0.6248 0.0430 -0.8033 0.0065 -1.2715 0.0018 -1.5330 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: 0.0140 0.3966 3.9599 0.4083 0.0105 0.6006 0.0022 0.5619 QXX QXY QYY QZZ UP TO R :VZZ003: -0.80209 0.14356 0.15184 0.65026 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.725359 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7048 3.9996 0.0159 0.0038 1.3352 1.3343 1.3301 0.0031 0.0026 0.0030 0.0040 0.0032 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6907 -0.6239 0.0399 -0.8161 0.0061 -1.2957 0.0017 -1.5590 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: 0.0141 0.3936 3.9597 0.4104 0.0098 0.5915 0.0021 0.5519 QXX QXY QYY QZZ UP TO R :VZZ004: 0.00513 -0.46330 -0.42158 0.41645 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 163.883925 :SUM : SUM OF EIGENVALUES = -75.394069931 :XSUM : SUM OF EIGENVALUES = -107.099492596 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.3066493786 Phidc= 5.41322351397 Eimp-TrlogGimp= 1.69808308592 Tr(Sigma*G)/2-Phidc= -4.10657413536 = 8.67849174986 sum_i Sigma_oo(i)*n(i)/2= 4.543080911 *n/2= 4.69786156061 :EORB -1.20731063337 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.652992541 Ry :2S 001: 2S -38.343995185 Ry :2PP001: 2P* -31.812198997 Ry :2P 001: 2P -31.388136891 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 38.351926034 -1.265010982 -38.331057613 0.000000000 :1S 002: 1S -2844.604014756 Ry :2S 002: 2S -451.588711625 Ry :2PP002: 2P* -425.803004174 Ry :2P 002: 2P -395.437661989 Ry :3S 002: 3S -95.592762746 Ry :3PP002: 3P* -84.726837545 Ry :3P 002: 3P -78.808313652 Ry :3DD002: 3D* -59.786638773 Ry :3D 002: 3D -58.520464853 Ry :4S 002: 4S -18.297955392 Ry :4PP002: 4P* -14.301127193 Ry :4P 002: 4P -13.043333077 Ry :4DD002: 4D* -6.494853571 Ry :4D 002: 4D -6.276722263 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 28.252431140 13.010551556 25.078385385 0.000000000 :1S 003: 1S -36.458175286 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 20.248048531 7.181478014 9.005559925 -16.652619412 :1S 004: 1S -36.458332831 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838157 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.710912 0.000000 8473.898325 8571.609236 :RTO002: 2 490.938155 0.000000 537553.501082 538044.439237 :RTO003: 3 14.989937 0.000000 304.061404 319.051341 :RTO004: 4 14.982775 0.000000 304.062873 319.045648 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.2756221 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5361967 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6825678 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7308501 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7253586 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 411.87695 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.5023875 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5203450 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6853016 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7255983 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7215791 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0149216 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0028519 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0062184 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0045127 :DIS : CHARGE DISTANCE ( 0.0149216 for atom 1 spin 1) 0.0066034 :BIG check (qbig,qrms,qtot) 0.497D-02 0.557D-02 0.660D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.821916835364870E-007 20 :PLANE: INTERSTITIAL TOTAL 56.13229 DISTAN 0.294D-01 % :CHARG: CLM CHARGE TOTAL 1.27468 DISTAN 0.148D+00 % :REDuction and DMIX in Broyd: 1.0869 0.2000 :INFO : Dynamic rescale 0.224D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Bounds 0.735D-01 0.200D+00 0.179D+01 0.735D-01 :DIRM : MEMORY 8/8 RESCALE 2.245 RED 1.056 PRED 0.063 NEXT 0.056 :INFO : DMIXM and Projections 0.735D-01 0.559D-01 :DIRP : |BROYD|= 0.611D-03 |PRATT|= 0.557D-02 ANGLE= 87.1 DEGREES :DIRB : |BROYD|= 0.212D-02 |PRATT|= 0.125D-01 ANGLE= 97.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.5033764 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5202204 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6852106 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7255957 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7215646 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.92671454 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 3.469 -1.139 3.277 0.000 partial forces :FOR003: 3.ATOM 22.881 -22.009 -6.258 0.000 partial forces :FOR004: 4.ATOM 23.644 -8.309 -15.398 15.902 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 3.277 0.000 -1.139 partial forces :FCA003: 3.ATOM -6.258 0.000 -22.009 partial forces :FCA004: 4.ATOM -8.309 -15.398 15.902 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 3.276811001 0.000000000 -1.138858013 partial forces :FGL003: 3.ATOM -6.257720070 0.000000000 -22.008569054 partial forces :FGL004: 4.ATOM -8.308508014 -15.398039096 15.902407132 partial forces ------- LaTiO3.scf0 -------- --------- :ITE041: 41. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23791E+00 :EFG001: EFG = -1.67427 *10**21 V / m**2 V20 TOT/SRF= 1.17425 0.02635 V22 TOT/SRF= 0.00460 -0.00576 V22M TOT/SRF= 0.99319 0.00165 V21 TOT/SRF= -0.13719 0.00179 V21M TOT/SRF= 0.00045 -0.00518 -0.67336 0.99319 -0.13719 -1.67427 0.00000 0.00000 0.99319 -0.68255 0.00045 0.00000 0.30634 0.00000 -0.13719 0.00045 1.35591 0.00000 0.00000 1.36793 MAIN DIRECTIONS OF THE EFG -0.9985 0.9956 -0.0878 1.0000 1.0000 -0.0423 -0.0454 0.1297 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 135.0 :ETA001: ASYMM. ETA = 0.63406 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26456E+00 :EFG002: EFG = -10.68068 *10**21 V / m**2 V20 TOT/SRF= 1.44171 0.00418 V22 TOT/SRF= -2.78050 -0.00918 V22M TOT/SRF= -9.44764 -0.02983 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.61287 -9.44764 0.00000 -10.68068 0.00000 0.00000 -9.44764 1.94813 0.00000 0.00000 9.01593 0.00000 0.00000 0.00000 1.66474 0.00000 0.00000 1.66474 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7481 0.0000 0.7481 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 36.8 :ETA002: ASYMM. ETA = 0.68827 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71855E+00 :EFG003: EFG = 1.40365 *10**21 V / m**2 V20 TOT/SRF= 1.21560 0.65121 V22 TOT/SRF= -0.40601 0.09868 V22M TOT/SRF= 0.21711 0.06419 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.10783 0.21711 0.00000 -1.16224 0.00000 0.00000 0.21711 -0.29582 0.00000 0.00000 -0.24142 0.00000 0.00000 0.00000 1.40365 0.00000 0.00000 1.40365 MAIN DIRECTIONS OF THE EFG 1.0000 0.2506 0.0000 -0.2506 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 14.1 :ETA003: ASYMM. ETA = 0.65601 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.72164E+00 :EFG004: EFG = -1.58676 *10**21 V / m**2 V20 TOT/SRF= 0.52103 0.16417 V22 TOT/SRF= 0.49529 0.29220 V22M TOT/SRF= -0.41749 0.05989 V21 TOT/SRF= 0.95440 0.55670 V21M TOT/SRF= 0.85419 -0.02359 0.19448 -0.41749 0.95440 1.45915 0.00000 0.00000 -0.41749 -0.79611 0.85419 0.00000 0.12761 0.00000 0.95440 0.85419 0.60163 0.00000 0.00000 -1.58676 MAIN DIRECTIONS OF THE EFG 0.6706 1.0000 0.5788 0.2546 -0.8678 1.0000 1.0000 -0.4497 -0.6427 :ANG004: ANGLE WITH OLD X-AXIS = 59.9 :ETA004: ASYMM. ETA = 0.83915 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 38.517121566 -0.302855525 38.515930889 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 46.909689897 -34.934245275 -31.306828541 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 43.226473660 -15.463616629 -24.170856476 32.329155309 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1707745E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1707745E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087627E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087627E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9013120E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9013120E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8304819E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8304819E-03 :DEN : DENSITY INTEGRAL = -29862.02323420 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.93148 -0.93148 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31689 -0.31689 :VZERO:v0,v0c,v0x -1.82694 -0.93148 -0.89546 v5,v5c,v5x -1.82694 -0.93148 -0.89546 :VZERY:v0,v0c,v0x -1.24554 -0.31689 -0.92865 v5,v5c,v5x -1.24554 -0.31689 -0.92865 :VZERX:v0,v0c,v0x -1.86059 -0.95894 -0.90165 v5,v5c,v5x -1.86059 -0.95894 -0.90165 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5368 E(BOTTOM)= -3.830 E(TOP)= -3.243 2 3 184 LOCAL ORBITAL :E1_0001: E( 1)= -1.7983 E(BOTTOM)= -2.239 E(TOP)= -1.358 1 2 171 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.189 E(TOP)= -200.000 0 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6794 E(BOTTOM)= -2.231 E(TOP)= -1.128 4 5 188 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3625 E(BOTTOM)= -1.200 E(TOP)= 0.475 3 4 189 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.371 E(TOP)= -200.000 2 -1 98 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6035 E(BOTTOM)= -1.532 E(TOP)= 0.325 1 2 189 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6020 E(BOTTOM)= -1.530 E(TOP)= 0.326 1 2 194 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4812306 -3.4809097 -3.4806185 -3.4803143 -1.7516764 :EIG00006: -1.7513601 -1.7470384 -1.7466707 -1.7444766 -1.7440108 :EIG00011: -1.7413668 -1.7394911 -1.7363470 -1.7335706 -1.7329964 :EIG00016: -1.7312106 -1.6476196 -1.6419119 -1.6399046 -1.6368694 :EIG00021: -0.7207948 -0.6779422 -0.6729620 -0.6589172 -0.6565881 :EIG00026: -0.6518308 -0.6358508 -0.6334891 -0.6208592 -0.6178422 :EIG00031: -0.6044023 -0.6034111 -0.4539608 -0.4526183 -0.4493597 :EIG00036: -0.4461097 -0.4339871 -0.4274940 -0.4254010 -0.4231011 :EIG00041: -0.4211498 -0.3943227 -0.3747096 -0.3724795 0.2632343 :EIG00046: 0.2660735 0.2756249 0.2866511 0.3220722 0.3221829 :EIG00051: 0.3261271 0.3529816 0.3550244 0.3589008 0.3624333 :EIG00056: 0.3651140 0.3747822 0.3800576 0.3863539 0.3914284 :EIG00061: 0.3948877 0.3982332 0.4080521 0.4249802 0.4461293 :EIG00066: 0.4490927 0.4543735 0.4673720 0.4720689 0.4752782 :EIG00071: 0.4917345 0.5041557 0.5081398 0.5117047 0.5169466 :EIG00076: 0.5216611 0.5332579 0.5430445 0.5469258 0.5512847 :EIG00081: 0.7657171 0.7718019 0.7774507 0.7930969 0.8527042 :EIG00086: 0.8599488 0.8754516 0.8811261 0.8910137 0.8931611 :EIG00091: 0.8945021 0.8963798 0.9036763 0.9049568 0.9095716 :EIG00096: 0.9149628 0.9161415 0.9198501 0.9224928 0.9251997 :EIG00101: 0.9256356 0.9264831 0.9272642 0.9287055 0.9306158 :EIG00106: 0.9339551 0.9352579 0.9364835 0.9372917 0.9391551 :EIG00111: 0.9396977 0.9400536 0.9426528 0.9446820 0.9455339 :EIG00116: 0.9464710 0.9479151 0.9485182 0.9504730 0.9531431 :EIG00121: 0.9607854 0.9698513 0.9752997 0.9786427 0.9820856 :EIG00126: 0.9950522 1.0011433 1.0053433 1.0120940 1.0282069 :EIG00131: 1.0647905 1.0745916 1.0773202 1.0870985 1.0905970 :EIG00136: 1.0985602 1.1133576 1.1204802 1.1409899 1.1723224 :EIG00141: 1.1787324 1.1812631 1.1862482 1.1889596 1.1943076 :EIG00146: 1.2034995 1.2164979 1.2211110 1.2241571 1.3634724 :EIG00151: 1.4368309 1.4380247 1.4964376 1.5280490 1.5674415 :EIG00156: 1.6610323 1.6671248 1.6947771 1.6996272 1.7005978 :EIG00161: 1.7093945 1.7151904 1.7317805 1.7582786 1.7785692 :EIG00166: 1.7854558 1.7889239 1.7924934 1.8030963 1.8296015 :EIG00171: 1.8412414 1.8642767 1.8754356 1.8891203 1.9171750 :EIG00176: 1.9355440 1.9522341 1.9585011 1.9701047 1.9936044 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.536777 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0716 5.9469 1.4727 0.0375 1.9812 1.9826 1.9831 0.2620 0.2843 0.4059 0.2964 0.2241 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9863 -3.4495 5.7808 -1.7251 0.0506 -0.5955 0.0056 -0.5867 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: 0.0854 0.3591 0.1661 0.3680 1.4220 0.6120 0.0319 0.4001 QXX QXY QYY QZZ UP TO R :VZZ001: -0.75265 1.33386 -0.96107 1.71372 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.684271 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9267 5.2194 0.3636 0.1668 1.7422 1.7386 1.7387 0.0625 0.0797 0.0660 0.0752 0.0802 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8813 -1.6338 4.9414 -0.4448 0.0141 -0.6054 0.0047 -0.6008 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: 0.0454 0.4504 0.2781 0.4558 0.3495 0.4346 0.1621 0.4718 QXX QXY QYY QZZ UP TO R :VZZ002: -3.61679 -9.46418 1.94028 1.67652 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.730798 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7056 4.0029 0.0170 0.0040 1.3412 1.3272 1.3344 0.0051 0.0024 0.0014 0.0034 0.0046 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: 1.6916 -0.6248 0.0430 -0.8033 0.0065 -1.2716 0.0018 -1.5331 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: 0.0140 0.3968 3.9598 0.4083 0.0105 0.6006 0.0022 0.5619 QXX QXY QYY QZZ UP TO R :VZZ003: -0.80262 0.14345 0.15102 0.65160 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.725366 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7048 3.9996 0.0159 0.0038 1.3352 1.3343 1.3301 0.0031 0.0026 0.0030 0.0040 0.0032 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6907 -0.6239 0.0399 -0.8161 0.0061 -1.2958 0.0017 -1.5591 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: 0.0141 0.3937 3.9597 0.4104 0.0098 0.5915 0.0021 0.5518 QXX QXY QYY QZZ UP TO R :VZZ004: 0.00577 -0.46328 -0.42249 0.41672 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 163.886218 :SUM : SUM OF EIGENVALUES = -75.398143407 :XSUM : SUM OF EIGENVALUES = -107.106527880 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.3066493786 Phidc= 5.41322351397 Eimp-TrlogGimp= 1.69808308592 Tr(Sigma*G)/2-Phidc= -4.10657413536 = 8.67849174986 sum_i Sigma_oo(i)*n(i)/2= 4.543080911 *n/2= 4.69786156061 :EORB -1.20731063337 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.653334177 Ry :2S 001: 2S -38.344249273 Ry :2PP001: 2P* -31.812463724 Ry :2P 001: 2P -31.388400862 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 35.540905726 -0.893352282 -35.529676350 0.000000000 :1S 002: 1S -2844.604132435 Ry :2S 002: 2S -451.588832380 Ry :2PP002: 2P* -425.803124099 Ry :2P 002: 2P -395.437782189 Ry :3S 002: 3S -95.592887942 Ry :3PP002: 3P* -84.726962621 Ry :3P 002: 3P -78.808438635 Ry :3DD002: 3D* -59.786763569 Ry :3D 002: 3D -58.520589665 Ry :4S 002: 4S -18.298061653 Ry :4PP002: 4P* -14.301231736 Ry :4P 002: 4P -13.043435556 Ry :4DD002: 4D* -6.494951059 Ry :4D 002: 4D -6.276818969 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 28.196409721 12.923055271 25.060569898 0.000000000 :1S 003: 1S -36.458179614 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 20.120770850 7.146990473 8.908577849 -16.565119603 :1S 004: 1S -36.458394365 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838165 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.712226 0.000000 8473.899629 8571.611855 :RTO002: 2 490.947009 0.000000 537553.504064 538044.451073 :RTO003: 3 14.990132 0.000000 304.061447 319.051579 :RTO004: 4 14.983018 0.000000 304.062954 319.045972 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.2756348 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5367768 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6826528 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7307977 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7253663 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 411.87947 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.5033764 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5202204 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6852106 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7255957 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7215646 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0156463 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0026329 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0061779 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0045915 :DIS : CHARGE DISTANCE ( 0.0156463 for atom 1 spin 1) 0.0067280 :BIG check (qbig,qrms,qtot) 0.522D-02 0.576D-02 0.673D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 7.088248139448512E-007 20 :PLANE: INTERSTITIAL TOTAL 56.13268 DISTAN 0.300D-01 % :CHARG: CLM CHARGE TOTAL 1.27468 DISTAN 0.152D+00 % :REDuction and DMIX in Broyd: 1.0866 0.2000 :INFO : Dynamic rescale 0.219D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Bounds 0.719D-01 0.200D+00 0.387D+01 0.719D-01 :DIRM : MEMORY 8/8 RESCALE 2.187 RED 1.023 PRED 0.056 NEXT 0.026 :INFO : DMIXM and Projections 0.719D-01 0.259D-01 :DIRP : |BROYD|= 0.408D-02 |PRATT|= 0.541D-02 ANGLE= 59.3 DEGREES :DIRB : |BROYD|= 0.664D-02 |PRATT|= 0.124D-01 ANGLE= 84.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.5041160 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5202175 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6852369 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7255970 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7214598 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.92483245 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 3.217 -1.196 2.986 0.000 partial forces :FOR003: 3.ATOM 22.880 -22.011 -6.246 0.000 partial forces :FOR004: 4.ATOM 23.465 -8.317 -15.262 15.764 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 2.986 0.000 -1.196 partial forces :FCA003: 3.ATOM -6.246 0.000 -22.011 partial forces :FCA004: 4.ATOM -8.317 -15.262 15.764 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 2.986254539 0.000000000 -1.196207807 partial forces :FGL003: 3.ATOM -6.246258643 0.000000000 -22.011190004 partial forces :FGL004: 4.ATOM -8.316626156 -15.262278627 15.764035706 partial forces ------- LaTiO3.scf0 -------- --------- :ITE042: 42. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23796E+00 :EFG001: EFG = -1.65168 *10**21 V / m**2 V20 TOT/SRF= 1.15848 0.02606 V22 TOT/SRF= 0.00184 -0.00579 V22M TOT/SRF= 0.97930 0.00147 V21 TOT/SRF= -0.13892 0.00170 V21M TOT/SRF= 0.00636 -0.00508 -0.66701 0.97930 -0.13892 -1.65168 0.00000 0.00000 0.97930 -0.67069 0.00636 0.00000 0.30200 0.00000 -0.13892 0.00636 1.33770 0.00000 0.00000 1.34968 MAIN DIRECTIONS OF THE EFG 1.0000 0.9924 -0.0881 -0.9986 1.0000 -0.0396 0.0486 0.1270 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 44.9 :ETA001: ASYMM. ETA = 0.63431 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26448E+00 :EFG002: EFG = -10.66831 *10**21 V / m**2 V20 TOT/SRF= 1.44223 0.00413 V22 TOT/SRF= -2.77604 -0.00926 V22M TOT/SRF= -9.43575 -0.02979 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.60872 -9.43575 0.00000 -10.66831 0.00000 0.00000 -9.43575 1.94337 0.00000 0.00000 9.00297 0.00000 0.00000 0.00000 1.66534 0.00000 0.00000 1.66534 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7482 0.0000 0.7482 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 36.8 :ETA002: ASYMM. ETA = 0.68780 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71848E+00 :EFG003: EFG = 1.38122 *10**21 V / m**2 V20 TOT/SRF= 1.19618 0.65119 V22 TOT/SRF= -0.40599 0.09863 V22M TOT/SRF= 0.21632 0.06418 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.09661 0.21632 0.00000 -1.15064 0.00000 0.00000 0.21632 -0.28462 0.00000 0.00000 -0.23059 0.00000 0.00000 0.00000 1.38122 0.00000 0.00000 1.38122 MAIN DIRECTIONS OF THE EFG 1.0000 0.2498 0.0000 -0.2498 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 14.0 :ETA003: ASYMM. ETA = 0.66611 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.72157E+00 :EFG004: EFG = -1.57592 *10**21 V / m**2 V20 TOT/SRF= 0.51405 0.16427 V22 TOT/SRF= 0.48775 0.29198 V22M TOT/SRF= -0.41862 0.05996 V21 TOT/SRF= 0.93813 0.55659 V21M TOT/SRF= 0.85333 -0.02351 0.19096 -0.41862 0.93813 1.43837 0.00000 0.00000 -0.41862 -0.78454 0.85333 0.00000 0.13754 0.00000 0.93813 0.85333 0.59358 0.00000 0.00000 -1.57592 MAIN DIRECTIONS OF THE EFG 0.6653 1.0000 0.5786 0.2586 -0.8631 1.0000 1.0000 -0.4421 -0.6435 :ANG004: ANGLE WITH OLD X-AXIS = 60.1 :ETA004: ASYMM. ETA = 0.82544 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 32.395304280 -1.778557042 32.346444538 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 47.296304629 -35.291284704 -31.487547627 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 42.746726253 -15.623268552 -23.727473493 31.940618134 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1705926E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1705926E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5085724E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5085724E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9039707E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9039707E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8332654E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8332654E-03 :DEN : DENSITY INTEGRAL = -29862.00895220 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.93144 -0.93144 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31683 -0.31683 :VZERO:v0,v0c,v0x -1.82692 -0.93144 -0.89548 v5,v5c,v5x -1.82692 -0.93144 -0.89548 :VZERY:v0,v0c,v0x -1.24544 -0.31683 -0.92861 v5,v5c,v5x -1.24544 -0.31683 -0.92861 :VZERX:v0,v0c,v0x -1.86053 -0.95884 -0.90169 v5,v5c,v5x -1.86053 -0.95884 -0.90169 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5367 E(BOTTOM)= -3.830 E(TOP)= -3.243 2 3 184 LOCAL ORBITAL :E1_0001: E( 1)= -1.7983 E(BOTTOM)= -2.239 E(TOP)= -1.358 1 2 174 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.189 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6795 E(BOTTOM)= -2.231 E(TOP)= -1.128 4 5 184 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3626 E(BOTTOM)= -1.200 E(TOP)= 0.474 3 4 192 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.371 E(TOP)= -200.000 2 -1 100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6035 E(BOTTOM)= -1.532 E(TOP)= 0.325 1 2 191 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6021 E(BOTTOM)= -1.530 E(TOP)= 0.326 1 2 196 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4811960 -3.4808751 -3.4805839 -3.4802797 -1.7515896 :EIG00006: -1.7512734 -1.7469542 -1.7465824 -1.7444633 -1.7439715 :EIG00011: -1.7413206 -1.7394568 -1.7363745 -1.7336089 -1.7330023 :EIG00016: -1.7312360 -1.6477086 -1.6420000 -1.6399941 -1.6369589 :EIG00021: -0.7208688 -0.6779876 -0.6730002 -0.6589612 -0.6566133 :EIG00026: -0.6518829 -0.6359253 -0.6335507 -0.6208979 -0.6178797 :EIG00031: -0.6044411 -0.6034618 -0.4540393 -0.4527082 -0.4494436 :EIG00036: -0.4462008 -0.4340680 -0.4275662 -0.4254750 -0.4231769 :EIG00041: -0.4212316 -0.3944148 -0.3747859 -0.3725560 0.2632019 :EIG00046: 0.2660129 0.2755804 0.2866522 0.3220747 0.3221645 :EIG00051: 0.3261069 0.3529292 0.3549689 0.3588490 0.3623666 :EIG00056: 0.3650617 0.3747390 0.3800044 0.3862804 0.3913824 :EIG00061: 0.3948544 0.3981802 0.4079972 0.4249712 0.4461012 :EIG00066: 0.4490970 0.4543422 0.4673273 0.4720667 0.4752125 :EIG00071: 0.4916999 0.5041081 0.5081026 0.5116391 0.5168871 :EIG00076: 0.5215911 0.5331965 0.5429951 0.5468892 0.5512480 :EIG00081: 0.7656773 0.7717957 0.7774588 0.7931067 0.8527054 :EIG00086: 0.8599173 0.8754179 0.8811092 0.8910071 0.8930855 :EIG00091: 0.8944703 0.8963451 0.9036143 0.9048841 0.9094808 :EIG00096: 0.9148778 0.9160637 0.9197567 0.9224008 0.9251134 :EIG00101: 0.9255519 0.9264094 0.9271822 0.9286248 0.9305337 :EIG00106: 0.9338735 0.9351973 0.9363949 0.9372059 0.9390731 :EIG00111: 0.9396138 0.9399606 0.9425666 0.9446092 0.9454477 :EIG00116: 0.9463887 0.9478386 0.9484253 0.9503913 0.9530951 :EIG00121: 0.9607155 0.9698041 0.9753273 0.9786213 0.9820772 :EIG00126: 0.9950083 1.0010623 1.0052867 1.0120628 1.0281347 :EIG00131: 1.0647230 1.0745111 1.0773065 1.0870223 1.0905438 :EIG00136: 1.0984907 1.1132999 1.1204208 1.1409459 1.1722500 :EIG00141: 1.1786479 1.1812745 1.1862547 1.1889223 1.1942653 :EIG00146: 1.2034116 1.2164145 1.2210324 1.2240716 1.3634144 :EIG00151: 1.4367613 1.4379577 1.4963645 1.5279818 1.5673697 :EIG00156: 1.6609758 1.6670648 1.6947280 1.6995700 1.7005353 :EIG00161: 1.7093243 1.7151314 1.7317219 1.7582065 1.7784969 :EIG00166: 1.7853901 1.7888595 1.7924123 1.8030297 1.8295409 :EIG00171: 1.8411591 1.8642113 1.8753669 1.8890637 1.9171019 :EIG00176: 1.9354837 1.9521643 1.9584295 1.9700548 1.9935465 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.536787 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0716 5.9470 1.4726 0.0375 1.9812 1.9826 1.9831 0.2620 0.2843 0.4060 0.2963 0.2241 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9863 -3.4495 5.7809 -1.7251 0.0506 -0.5955 0.0056 -0.5867 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: 0.0854 0.3589 0.1661 0.3679 1.4220 0.6120 0.0319 0.4001 QXX QXY QYY QZZ UP TO R :VZZ001: -0.75229 1.33754 -0.96592 1.71822 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.684429 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9267 5.2195 0.3636 0.1669 1.7422 1.7386 1.7387 0.0625 0.0797 0.0660 0.0752 0.0802 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8813 -1.6339 4.9414 -0.4449 0.0141 -0.6055 0.0047 -0.6009 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: 0.0454 0.4504 0.2781 0.4558 0.3495 0.4346 0.1621 0.4720 QXX QXY QYY QZZ UP TO R :VZZ002: -3.61640 -9.46512 1.93971 1.67668 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.730569 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7056 4.0026 0.0170 0.0040 1.3412 1.3271 1.3343 0.0051 0.0024 0.0014 0.0034 0.0046 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: 1.6915 -0.6248 0.0430 -0.8034 0.0065 -1.2717 0.0018 -1.5331 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: 0.0140 0.3966 3.9596 0.4083 0.0105 0.6006 0.0022 0.5619 QXX QXY QYY QZZ UP TO R :VZZ003: -0.80216 0.14343 0.15171 0.65045 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.725466 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7048 3.9997 0.0159 0.0038 1.3352 1.3343 1.3302 0.0031 0.0026 0.0030 0.0040 0.0032 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6907 -0.6240 0.0399 -0.8162 0.0061 -1.2958 0.0017 -1.5591 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: 0.0141 0.3936 3.9598 0.4104 0.0098 0.5915 0.0021 0.5519 QXX QXY QYY QZZ UP TO R :VZZ004: 0.00581 -0.46317 -0.42228 0.41646 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 163.887020 :SUM : SUM OF EIGENVALUES = -75.403322243 :XSUM : SUM OF EIGENVALUES = -107.115430534 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.3066493786 Phidc= 5.41322351397 Eimp-TrlogGimp= 1.69808308592 Tr(Sigma*G)/2-Phidc= -4.10657413536 = 8.67849174986 sum_i Sigma_oo(i)*n(i)/2= 4.543080911 *n/2= 4.69786156061 :EORB -1.20731063337 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.653183738 Ry :2S 001: 2S -38.344141619 Ry :2PP001: 2P* -31.812349433 Ry :2P 001: 2P -31.388287061 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 29.744228573 0.365449051 -29.741983464 0.000000000 :1S 002: 1S -2844.604166745 Ry :2S 002: 2S -451.588875958 Ry :2PP002: 2P* -425.803164769 Ry :2P 002: 2P -395.437823809 Ry :3S 002: 3S -95.592957491 Ry :3PP002: 3P* -84.727030975 Ry :3P 002: 3P -78.808508118 Ry :3DD002: 3D* -59.786829608 Ry :3D 002: 3D -58.520656140 Ry :4S 002: 4S -18.298149052 Ry :4PP002: 4P* -14.301319795 Ry :4P 002: 4P -13.043524600 Ry :4DD002: 4D* -6.495041289 Ry :4D 002: 4D -6.276909428 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 28.062784570 12.720619581 25.014110324 0.000000000 :1S 003: 1S -36.457989159 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 19.767315034 7.074408528 8.631842375 -16.315354266 :1S 004: 1S -36.458496899 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838165 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.712248 0.000000 8473.898834 8571.611082 :RTO002: 2 490.951205 0.000000 537553.498487 538044.449692 :RTO003: 3 14.989595 0.000000 304.061234 319.050829 :RTO004: 4 14.983069 0.000000 304.062978 319.046047 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.2761337 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5367867 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6828102 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7305689 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7254660 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 411.88052 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.5041160 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5202175 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6852369 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7255970 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7214598 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0156541 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0025616 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0056327 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0047586 :DIS : CHARGE DISTANCE ( 0.0156541 for atom 1 spin 1) 0.0066731 :BIG check (qbig,qrms,qtot) 0.522D-02 0.573D-02 0.667D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.788319851964770E-007 20 :PLANE: INTERSTITIAL TOTAL 56.12556 DISTAN 0.294D-01 % :CHARG: CLM CHARGE TOTAL 1.27467 DISTAN 0.152D+00 % :REDuction and DMIX in Broyd: 1.0867 0.2000 :INFO : Dynamic rescale 0.215D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Bounds 0.721D-01 0.200D+00 0.330D+00 0.721D-01 :DIRM : MEMORY 8/8 RESCALE 2.152 RED 0.997 PRED 0.026 NEXT 0.303 :INFO : DMIXM and Projections 0.721D-01 0.303D+00 :DIRP : |BROYD|= 0.257D-01 |PRATT|= 0.522D-02 ANGLE= 67.5 DEGREES :DIRB : |BROYD|= 0.715D-01 |PRATT|= 0.124D-01 ANGLE= 47.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.4837192 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5232653 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6846292 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7266029 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7222864 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.92397072 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 2.963 -1.413 2.604 0.000 partial forces :FOR003: 3.ATOM 23.481 -22.571 -6.473 0.000 partial forces :FOR004: 4.ATOM 23.348 -8.549 -15.096 15.625 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 2.604 0.000 -1.413 partial forces :FCA003: 3.ATOM -6.473 0.000 -22.571 partial forces :FCA004: 4.ATOM -8.549 -15.096 15.625 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 2.604461074 0.000000000 -1.413107991 partial forces :FGL003: 3.ATOM -6.473437303 0.000000000 -22.570665123 partial forces :FGL004: 4.ATOM -8.548860024 -15.095631118 15.625263868 partial forces ------- LaTiO3.scf0 -------- --------- :ITE043: 43. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23881E+00 :EFG001: EFG = -1.95610 *10**21 V / m**2 V20 TOT/SRF= 1.33579 0.03146 V22 TOT/SRF= 0.08397 -0.00400 V22M TOT/SRF= 1.18159 0.00644 V21 TOT/SRF= -0.08456 0.00321 V21M TOT/SRF= -0.12352 -0.00829 -0.68725 1.18159 -0.08456 -1.95610 0.00000 0.00000 1.18159 -0.85519 -0.12352 0.00000 0.39477 0.00000 -0.08456 -0.12352 1.54244 0.00000 0.00000 1.56133 MAIN DIRECTIONS OF THE EFG -0.9304 1.0000 -0.0868 1.0000 0.9282 -0.0935 0.0128 0.1736 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 132.8 :ETA001: ASYMM. ETA = 0.59637 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26377E+00 :EFG002: EFG = -10.69383 *10**21 V / m**2 V20 TOT/SRF= 1.46002 0.00477 V22 TOT/SRF= -2.72098 -0.00896 V22M TOT/SRF= -9.46764 -0.03006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.56393 -9.46764 0.00000 -10.69383 0.00000 0.00000 -9.46764 1.87804 0.00000 0.00000 9.00794 0.00000 0.00000 0.00000 1.68589 0.00000 0.00000 1.68589 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7531 0.0000 0.7531 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.0 :ETA002: ASYMM. ETA = 0.68470 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71946E+00 :EFG003: EFG = 1.33265 *10**21 V / m**2 V20 TOT/SRF= 1.15411 0.64705 V22 TOT/SRF= -0.37861 0.09937 V22M TOT/SRF= 0.21521 0.06407 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.04494 0.21521 0.00000 -1.10183 0.00000 0.00000 0.21521 -0.28772 0.00000 0.00000 -0.23083 0.00000 0.00000 0.00000 1.33265 0.00000 0.00000 1.33265 MAIN DIRECTIONS OF THE EFG 1.0000 0.2644 0.0000 -0.2644 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 14.8 :ETA003: ASYMM. ETA = 0.65358 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.72124E+00 :EFG004: EFG = -1.53481 *10**21 V / m**2 V20 TOT/SRF= 0.50234 0.16340 V22 TOT/SRF= 0.49283 0.29279 V22M TOT/SRF= -0.40451 0.05952 V21 TOT/SRF= 0.88479 0.55456 V21M TOT/SRF= 0.84033 -0.02446 0.20280 -0.40451 0.88479 1.38478 0.00000 0.00000 -0.40451 -0.78286 0.84033 0.00000 0.15003 0.00000 0.88479 0.84033 0.58006 0.00000 0.00000 -1.53481 MAIN DIRECTIONS OF THE EFG 0.6579 1.0000 0.5529 0.2649 -0.8285 1.0000 1.0000 -0.4384 -0.6287 :ANG004: ANGLE WITH OLD X-AXIS = 60.1 :ETA004: ASYMM. ETA = 0.80449 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 50.869706762 -8.312073611 50.186018952 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 49.914082686 -39.731990709 -30.212324715 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 47.062149973 -16.241961718 -26.441621999 35.381990698 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1712602E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1712602E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5094341E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5094341E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9082823E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9082823E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8292390E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8292390E-03 :DEN : DENSITY INTEGRAL = -29862.10929784 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.93068 -0.93068 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31711 -0.31711 :VZERO:v0,v0c,v0x -1.82606 -0.93068 -0.89537 v5,v5c,v5x -1.82606 -0.93068 -0.89537 :VZERY:v0,v0c,v0x -1.24537 -0.31711 -0.92826 v5,v5c,v5x -1.24537 -0.31711 -0.92826 :VZERX:v0,v0c,v0x -1.86004 -0.95892 -0.90112 v5,v5c,v5x -1.86004 -0.95892 -0.90112 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5342 E(BOTTOM)= -3.828 E(TOP)= -3.241 2 3 180 LOCAL ORBITAL :E1_0001: E( 1)= -1.7959 E(BOTTOM)= -2.237 E(TOP)= -1.355 1 2 174 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.191 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6802 E(BOTTOM)= -2.232 E(TOP)= -1.129 4 5 183 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3633 E(BOTTOM)= -1.200 E(TOP)= 0.474 3 4 199 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.370 E(TOP)= -200.000 2 -1 98 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6016 E(BOTTOM)= -1.531 E(TOP)= 0.327 1 2 194 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6016 E(BOTTOM)= -1.530 E(TOP)= 0.327 1 2 191 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4786928 -3.4783724 -3.4780799 -3.4777761 -1.7505008 :EIG00006: -1.7501689 -1.7457753 -1.7454621 -1.7419424 -1.7418981 :EIG00011: -1.7394397 -1.7373105 -1.7325408 -1.7296737 -1.7295390 :EIG00016: -1.7274059 -1.6483994 -1.6426175 -1.6406986 -1.6376627 :EIG00021: -0.7207109 -0.6772698 -0.6722506 -0.6582466 -0.6556349 :EIG00026: -0.6512060 -0.6356136 -0.6329714 -0.6201423 -0.6169214 :EIG00031: -0.6036539 -0.6025058 -0.4545983 -0.4531429 -0.4499519 :EIG00036: -0.4466994 -0.4347918 -0.4280740 -0.4260207 -0.4236263 :EIG00041: -0.4215472 -0.3946434 -0.3750956 -0.3729370 0.2641246 :EIG00046: 0.2661106 0.2762593 0.2882583 0.3228170 0.3236854 :EIG00051: 0.3268981 0.3533901 0.3553122 0.3591301 0.3628008 :EIG00056: 0.3656365 0.3755900 0.3806998 0.3867267 0.3920311 :EIG00061: 0.3959649 0.3989757 0.4083665 0.4261899 0.4471045 :EIG00066: 0.4507488 0.4551329 0.4680300 0.4731502 0.4757786 :EIG00071: 0.4925131 0.5047607 0.5089138 0.5120381 0.5173827 :EIG00076: 0.5219278 0.5337354 0.5436920 0.5479086 0.5519883 :EIG00081: 0.7674571 0.7732039 0.7784921 0.7943303 0.8539798 :EIG00086: 0.8613387 0.8767972 0.8823755 0.8918124 0.8931417 :EIG00091: 0.8953318 0.8966126 0.9035208 0.9045569 0.9087675 :EIG00096: 0.9142784 0.9155957 0.9190879 0.9216215 0.9244159 :EIG00101: 0.9247928 0.9263529 0.9266575 0.9279206 0.9298434 :EIG00106: 0.9332278 0.9348510 0.9357489 0.9365855 0.9385175 :EIG00111: 0.9391096 0.9393193 0.9418502 0.9441568 0.9449589 :EIG00116: 0.9458578 0.9477845 0.9480261 0.9497730 0.9538636 :EIG00121: 0.9602956 0.9703852 0.9763762 0.9795753 0.9836440 :EIG00126: 0.9959568 1.0008221 1.0052398 1.0133166 1.0278130 :EIG00131: 1.0647494 1.0743743 1.0794955 1.0867754 1.0907128 :EIG00136: 1.0985583 1.1135063 1.1208334 1.1411470 1.1719619 :EIG00141: 1.1782413 1.1825030 1.1872320 1.1897123 1.1955364 :EIG00146: 1.2034464 1.2163031 1.2208696 1.2238026 1.3635173 :EIG00151: 1.4367500 1.4379898 1.4963428 1.5280919 1.5674843 :EIG00156: 1.6611061 1.6668170 1.6949624 1.6999495 1.7009372 :EIG00161: 1.7097587 1.7152212 1.7315196 1.7585774 1.7793077 :EIG00166: 1.7856686 1.7893402 1.7928944 1.8036576 1.8297934 :EIG00171: 1.8416834 1.8645741 1.8757259 1.8893006 1.9175757 :EIG00176: 1.9358065 1.9524115 1.9587762 1.9699626 1.9937443 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.526311 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0716 5.9467 1.4624 0.0375 1.9811 1.9825 1.9830 0.2606 0.2827 0.4013 0.2956 0.2223 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9862 -3.4470 5.7805 -1.7227 0.0505 -0.5950 0.0056 -0.5861 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: 0.0854 0.3591 0.1662 0.3687 1.4119 0.6118 0.0319 0.4008 QXX QXY QYY QZZ UP TO R :VZZ001: -0.69986 1.23149 -0.90128 1.60113 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.686828 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9268 5.2199 0.3648 0.1676 1.7424 1.7387 1.7388 0.0627 0.0800 0.0662 0.0754 0.0804 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6346 4.9422 -0.4455 0.0141 -0.6047 0.0048 -0.6000 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: 0.0454 0.4511 0.2777 0.4565 0.3506 0.4351 0.1628 0.4720 QXX QXY QYY QZZ UP TO R :VZZ002: -3.61271 -9.47423 1.89707 1.71565 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.726828 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7053 3.9992 0.0169 0.0040 1.3398 1.3255 1.3340 0.0051 0.0024 0.0014 0.0034 0.0045 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: 1.6913 -0.6232 0.0429 -0.8046 0.0065 -1.2711 0.0018 -1.5311 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: 0.0141 0.3970 3.9564 0.4092 0.0105 0.6004 0.0022 0.5622 QXX QXY QYY QZZ UP TO R :VZZ003: -0.78054 0.14387 0.19376 0.58679 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.723928 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7047 3.9983 0.0159 0.0038 1.3348 1.3337 1.3299 0.0031 0.0026 0.0030 0.0040 0.0032 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6906 -0.6235 0.0398 -0.8172 0.0061 -1.2958 0.0017 -1.5580 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: 0.0141 0.3942 3.9585 0.4110 0.0098 0.5914 0.0021 0.5520 QXX QXY QYY QZZ UP TO R :VZZ004: 0.00122 -0.47338 -0.40463 0.40342 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 163.839317 :SUM : SUM OF EIGENVALUES = -75.306825929 :XSUM : SUM OF EIGENVALUES = -106.918180649 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.3066493786 Phidc= 5.41322351397 Eimp-TrlogGimp= 1.69808308592 Tr(Sigma*G)/2-Phidc= -4.10657413536 = 8.67849174986 sum_i Sigma_oo(i)*n(i)/2= 4.543080911 *n/2= 4.69786156061 :EORB -1.20731063337 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.648591469 Ry :2S 001: 2S -38.340419220 Ry :2PP001: 2P* -31.808524288 Ry :2P 001: 2P -31.384469277 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 46.730131751 5.189479008 -46.441086562 0.000000000 :1S 002: 1S -2844.606172280 Ry :2S 002: 2S -451.590744276 Ry :2PP002: 2P* -425.805069668 Ry :2P 002: 2P -395.439716179 Ry :3S 002: 3S -95.594451931 Ry :3PP002: 3P* -84.728543871 Ry :3P 002: 3P -78.810001321 Ry :3DD002: 3D* -59.788377840 Ry :3D 002: 3D -58.522197435 Ry :4S 002: 4S -18.299209333 Ry :4PP002: 4P* -14.302364033 Ry :4P 002: 4P -13.044545330 Ry :4DD002: 4D* -6.496024482 Ry :4D 002: 4D -6.277885773 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 28.794383864 14.557526761 24.843408717 0.000000000 :1S 003: 1S -36.454506997 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 21.651767978 7.431735138 9.864831036 -17.783517033 :1S 004: 1S -36.456203693 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838212 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.696596 0.000000 8473.885529 8571.582125 :RTO002: 2 491.007272 0.000000 537553.601140 538044.608412 :RTO003: 3 14.983799 0.000000 304.058678 319.042477 :RTO004: 4 14.978608 0.000000 304.060195 319.038803 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.2881328 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5263108 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6852098 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7268281 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7239276 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 411.83295 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.4837192 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5232653 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6846292 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7266029 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7222864 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0052645 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0026407 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0023947 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0020503 :DIS : CHARGE DISTANCE ( 0.0052645 for atom 1 spin 1) 0.0028801 :BIG check (qbig,qrms,qtot) 0.175D-02 0.221D-02 0.288D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.807394950588535E-007 20 :PLANE: INTERSTITIAL TOTAL 56.11517 DISTAN 0.152D-01 % :CHARG: CLM CHARGE TOTAL 1.27475 DISTAN 0.433D-01 % :REDuction and DMIX in Broyd: 1.0943 0.2000 :INFO : Dynamic rescale 0.206D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Bounds 0.144D+00 0.200D+00 0.119D+00 0.119D+00 :DIRM : MEMORY 8/8 RESCALE 2.061 RED 0.334 PRED 0.303 NEXT 0.837 :INFO : DMIXM and Projections 0.119D+00 0.837D+00 :DIRP : |BROYD|= 0.567D-02 |PRATT|= 0.428D-02 ANGLE= 21.2 DEGREES :DIRB : |BROYD|= 0.125D-01 |PRATT|= 0.682D-02 ANGLE= 32.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.119 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.4750479 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5238647 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6847904 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7269239 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7228295 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.96362027 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 4.876 -3.123 3.745 0.000 partial forces :FOR003: 3.ATOM 25.741 -25.174 -5.369 0.000 partial forces :FOR004: 4.ATOM 25.732 -8.810 -16.577 17.598 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 3.745 0.000 -3.123 partial forces :FCA003: 3.ATOM -5.369 0.000 -25.174 partial forces :FCA004: 4.ATOM -8.810 -16.577 17.598 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 3.744932390 0.000000000 -3.122594603 partial forces :FGL003: 3.ATOM -5.368915998 0.000000000 -25.174463948 partial forces :FGL004: 4.ATOM -8.810226580 -16.576790963 17.598473665 partial forces ------- LaTiO3.scf0 -------- --------- :ITE044: 44. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23856E+00 :EFG001: EFG = -1.97572 *10**21 V / m**2 V20 TOT/SRF= 1.35168 0.03167 V22 TOT/SRF= 0.08898 -0.00393 V22M TOT/SRF= 1.19134 0.00654 V21 TOT/SRF= -0.07594 0.00334 V21M TOT/SRF= -0.13683 -0.00854 -0.69141 1.19134 -0.07594 -1.97572 0.00000 0.00000 1.19134 -0.86938 -0.13683 0.00000 0.39529 0.00000 -0.07594 -0.13683 1.56079 0.00000 0.00000 1.58043 MAIN DIRECTIONS OF THE EFG -0.9265 1.0000 -0.0842 1.0000 0.9232 -0.0968 0.0188 0.1735 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 132.7 :ETA001: ASYMM. ETA = 0.59985 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26365E+00 :EFG002: EFG = -10.71150 *10**21 V / m**2 V20 TOT/SRF= 1.46514 0.00479 V22 TOT/SRF= -2.72734 -0.00898 V22M TOT/SRF= -9.48112 -0.03012 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.57324 -9.48112 0.00000 -10.71150 0.00000 0.00000 -9.48112 1.88144 0.00000 0.00000 9.01970 0.00000 0.00000 0.00000 1.69180 0.00000 0.00000 1.69180 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7529 0.0000 0.7529 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.0 :ETA002: ASYMM. ETA = 0.68412 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71933E+00 :EFG003: EFG = 1.36819 *10**21 V / m**2 V20 TOT/SRF= 1.18489 0.64751 V22 TOT/SRF= -0.37593 0.09946 V22M TOT/SRF= 0.21556 0.06410 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.06003 0.21556 0.00000 -1.11744 0.00000 0.00000 0.21556 -0.30816 0.00000 0.00000 -0.25075 0.00000 0.00000 0.00000 1.36819 0.00000 0.00000 1.36819 MAIN DIRECTIONS OF THE EFG 1.0000 0.2664 0.0000 -0.2664 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 14.9 :ETA003: ASYMM. ETA = 0.63346 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.72116E+00 :EFG004: EFG = -1.55152 *10**21 V / m**2 V20 TOT/SRF= 0.51222 0.16357 V22 TOT/SRF= 0.50710 0.29314 V22M TOT/SRF= -0.40348 0.05954 V21 TOT/SRF= 0.91091 0.55511 V21M TOT/SRF= 0.83918 -0.02447 0.21138 -0.40348 0.91091 1.41677 0.00000 0.00000 -0.40348 -0.80283 0.83918 0.00000 0.13475 0.00000 0.91091 0.83918 0.59146 0.00000 0.00000 -1.55152 MAIN DIRECTIONS OF THE EFG 0.6699 1.0000 0.5526 0.2563 -0.8377 1.0000 1.0000 -0.4552 -0.6265 :ANG004: ANGLE WITH OLD X-AXIS = 59.6 :ETA004: ASYMM. ETA = 0.82630 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 48.855014553 -5.595153598 48.533562646 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.010377996 -39.809425409 -30.269581363 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 47.342748347 -16.449460443 -26.836727970 35.362990598 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1713521E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1713521E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5095107E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5095107E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9066508E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9066508E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8268562E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8268562E-03 :DEN : DENSITY INTEGRAL = -29862.15225254 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.93051 -0.93051 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31694 -0.31694 :VZERO:v0,v0c,v0x -1.82577 -0.93051 -0.89526 v5,v5c,v5x -1.82577 -0.93051 -0.89526 :VZERY:v0,v0c,v0x -1.24509 -0.31694 -0.92815 v5,v5c,v5x -1.24509 -0.31694 -0.92815 :VZERX:v0,v0c,v0x -1.85975 -0.95877 -0.90098 v5,v5c,v5x -1.85975 -0.95877 -0.90098 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5338 E(BOTTOM)= -3.828 E(TOP)= -3.240 2 3 182 LOCAL ORBITAL :E1_0001: E( 1)= -1.7955 E(BOTTOM)= -2.236 E(TOP)= -1.355 1 2 176 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.191 E(TOP)= -200.000 0 -1 103 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6804 E(BOTTOM)= -2.232 E(TOP)= -1.129 4 5 189 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3635 E(BOTTOM)= -1.201 E(TOP)= 0.474 3 4 196 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.370 E(TOP)= -200.000 2 -1 98 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6017 E(BOTTOM)= -1.531 E(TOP)= 0.327 1 2 197 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6014 E(BOTTOM)= -1.530 E(TOP)= 0.327 1 2 191 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4782483 -3.4779277 -3.4776351 -3.4773313 -1.7501845 :EIG00006: -1.7498500 -1.7454518 -1.7451414 -1.7415584 -1.7414931 :EIG00011: -1.7390636 -1.7369167 -1.7320917 -1.7292508 -1.7290723 :EIG00016: -1.7269550 -1.6485247 -1.6427318 -1.6408252 -1.6377894 :EIG00021: -0.7206714 -0.6772480 -0.6722537 -0.6582431 -0.6556672 :EIG00026: -0.6511972 -0.6355448 -0.6329181 -0.6200986 -0.6169151 :EIG00031: -0.6035778 -0.6024833 -0.4546970 -0.4532461 -0.4500700 :EIG00036: -0.4468197 -0.4349121 -0.4281843 -0.4261294 -0.4237408 :EIG00041: -0.4216498 -0.3947109 -0.3751659 -0.3730094 0.2641059 :EIG00046: 0.2661425 0.2762862 0.2882171 0.3228622 0.3236922 :EIG00051: 0.3269436 0.3534121 0.3553429 0.3591692 0.3628376 :EIG00056: 0.3656581 0.3756003 0.3807507 0.3867943 0.3920524 :EIG00061: 0.3959608 0.3989955 0.4084049 0.4261625 0.4471055 :EIG00066: 0.4506915 0.4551366 0.4680577 0.4731015 0.4758382 :EIG00071: 0.4925214 0.5047990 0.5089341 0.5121155 0.5174488 :EIG00076: 0.5220127 0.5338003 0.5437356 0.5479375 0.5520282 :EIG00081: 0.7676248 0.7733737 0.7786499 0.7945249 0.8541285 :EIG00086: 0.8615103 0.8769200 0.8825586 0.8919392 0.8931000 :EIG00091: 0.8954283 0.8966526 0.9034638 0.9045020 0.9086344 :EIG00096: 0.9141635 0.9155117 0.9189586 0.9214792 0.9242818 :EIG00101: 0.9246498 0.9262642 0.9265957 0.9278067 0.9297186 :EIG00106: 0.9331152 0.9347929 0.9356266 0.9364787 0.9384126 :EIG00111: 0.9390049 0.9392160 0.9417241 0.9440646 0.9448594 :EIG00116: 0.9457540 0.9476689 0.9480332 0.9496674 0.9539574 :EIG00121: 0.9602043 0.9704228 0.9765987 0.9796768 0.9838716 :EIG00126: 0.9960298 1.0007485 1.0052011 1.0134685 1.0277200 :EIG00131: 1.0646734 1.0743129 1.0797554 1.0866697 1.0907079 :EIG00136: 1.0985379 1.1135136 1.1208493 1.1411372 1.1718863 :EIG00141: 1.1781421 1.1827441 1.1874387 1.1897519 1.1957056 :EIG00146: 1.2034209 1.2162602 1.2208277 1.2237365 1.3634712 :EIG00151: 1.4366706 1.4379201 1.4962909 1.5280367 1.5674305 :EIG00156: 1.6610429 1.6667776 1.6948963 1.6999157 1.7008949 :EIG00161: 1.7097016 1.7151561 1.7314322 1.7585421 1.7792944 :EIG00166: 1.7856084 1.7893139 1.7928559 1.8036403 1.8297466 :EIG00171: 1.8416481 1.8645343 1.8756799 1.8892561 1.9175386 :EIG00176: 1.9357545 1.9523512 1.9587220 1.9698749 1.9936962 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.538736 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0716 5.9466 1.4749 0.0375 1.9811 1.9825 1.9830 0.2520 0.2834 0.4484 0.2943 0.1968 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9862 -3.4466 5.7804 -1.7223 0.0505 -0.5950 0.0056 -0.5861 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: 0.0854 0.3580 0.1663 0.3687 1.4244 0.6138 0.0319 0.4014 QXX QXY QYY QZZ UP TO R :VZZ001: -1.57132 1.64030 -1.05247 2.62379 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.686409 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9269 5.2200 0.3649 0.1668 1.7424 1.7388 1.7388 0.0630 0.0799 0.0666 0.0752 0.0802 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6348 4.9422 -0.4456 0.0141 -0.6046 0.0048 -0.6000 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: 0.0455 0.4511 0.2778 0.4567 0.3508 0.4350 0.1620 0.4698 QXX QXY QYY QZZ UP TO R :VZZ002: -3.58034 -9.51530 1.85739 1.72295 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.730373 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7053 4.0027 0.0170 0.0041 1.3400 1.3285 1.3342 0.0051 0.0024 0.0015 0.0031 0.0048 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: 1.6913 -0.6232 0.0429 -0.8047 0.0065 -1.2711 0.0018 -1.5309 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: 0.0141 0.3982 3.9598 0.4095 0.0105 0.6017 0.0022 0.5668 QXX QXY QYY QZZ UP TO R :VZZ003: -0.69404 0.11204 0.02869 0.66535 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.726350 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7047 4.0008 0.0158 0.0038 1.3354 1.3350 1.3304 0.0031 0.0026 0.0029 0.0040 0.0032 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6905 -0.6234 0.0398 -0.8174 0.0061 -1.2957 0.0017 -1.5579 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: 0.0141 0.3944 3.9610 0.4111 0.0097 0.5915 0.0021 0.5545 QXX QXY QYY QZZ UP TO R :VZZ004: 0.02023 -0.44606 -0.45022 0.42999 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 163.932684 :SUM : SUM OF EIGENVALUES = -75.205616516 :XSUM : SUM OF EIGENVALUES = -106.938195782 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.28298235426 Phidc= 5.38303874808 Eimp-TrlogGimp= 1.84741065424 Tr(Sigma*G)/2-Phidc= -4.10005639383 = 8.70288008342 sum_i Sigma_oo(i)*n(i)/2= 4.48690739205 *n/2= 4.6847940709 :EORB -1.20539445253 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.647547132 Ry :2S 001: 2S -38.339396957 Ry :2PP001: 2P* -31.807491548 Ry :2P 001: 2P -31.383437496 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 44.890289582 2.917703824 -44.795369216 0.000000000 :1S 002: 1S -2844.606077712 Ry :2S 002: 2S -451.590710628 Ry :2PP002: 2P* -425.805022710 Ry :2P 002: 2P -395.439673933 Ry :3S 002: 3S -95.594531652 Ry :3PP002: 3P* -84.728618154 Ry :3P 002: 3P -78.810080795 Ry :3DD002: 3D* -59.788442491 Ry :3D 002: 3D -58.522264014 Ry :4S 002: 4S -18.299358728 Ry :4PP002: 4P* -14.302512952 Ry :4P 002: 4P -13.044694870 Ry :4DD002: 4D* -6.496172577 Ry :4D 002: 4D -6.278033927 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 28.777202075 14.502647801 24.855594260 0.000000000 :1S 003: 1S -36.454625446 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 21.610369413 7.443334103 9.878842163 -17.720421020 :1S 004: 1S -36.455937821 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838213 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.689890 0.000000 8473.884197 8571.574087 :RTO002: 2 491.025208 0.000000 537553.580186 538044.605394 :RTO003: 3 14.983677 0.000000 304.059029 319.042706 :RTO004: 4 14.977716 0.000000 304.060349 319.038065 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.2996809 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5387356 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6847910 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7303725 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7263503 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 411.92608 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.4750479 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5238647 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6847904 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7269239 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7228295 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0143513 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0025797 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0030496 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0030569 :DIS : CHARGE DISTANCE ( 0.0143513 for atom 1 spin 1) 0.0052188 :BIG check (qbig,qrms,qtot) 0.478D-02 0.491D-02 0.522D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.306539024738877E-006 20 :PLANE: INTERSTITIAL TOTAL 56.10016 DISTAN 0.407D-01 % :CHARG: CLM CHARGE TOTAL 1.27476 DISTAN 0.190D+00 % :REDuction and DMIX in Broyd: 1.0870 0.2000 :INFO : Dynamic rescale 0.205D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 22 :INFO : Bounds 0.597D-01 0.200D+00 0.476D+00 0.597D-01 :DIRM : MEMORY 8/8 RESCALE 2.051 RED 3.811 PRED 0.837 NEXT 0.210 :INFO : DMIXM and Projections 0.597D-01 0.210D+00 :DIRP : |BROYD|= 0.112D-01 |PRATT|= 0.572D-02 ANGLE= 139.7 DEGREES :DIRB : |BROYD|= 0.326D-01 |PRATT|= 0.130D-01 ANGLE= 145.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.4786763 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5232540 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6848785 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7269574 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7226205 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.87260277 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 4.598 -2.677 3.738 0.000 partial forces :FOR003: 3.ATOM 25.879 -25.307 -5.414 0.000 partial forces :FOR004: 4.ATOM 26.076 -9.006 -16.958 17.643 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 3.738 0.000 -2.677 partial forces :FCA003: 3.ATOM -5.414 0.000 -25.307 partial forces :FCA004: 4.ATOM -9.006 -16.958 17.643 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 3.738193430 0.000000000 -2.677449774 partial forces :FGL003: 3.ATOM -5.413987103 0.000000000 -25.306777608 partial forces :FGL004: 4.ATOM -9.006126340 -16.957885807 17.642569578 partial forces ------- LaTiO3.scf0 -------- --------- :ITE045: 45. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23860E+00 :EFG001: EFG = -1.84175 *10**21 V / m**2 V20 TOT/SRF= 1.22250 0.02850 V22 TOT/SRF= 0.11508 -0.00327 V22M TOT/SRF= 1.12956 0.00502 V21 TOT/SRF= -0.07585 0.00339 V21M TOT/SRF= -0.12472 -0.00826 -0.59073 1.12956 -0.07585 -1.84175 0.00000 0.00000 1.12956 -0.82089 -0.12472 0.00000 0.41008 0.00000 -0.07585 -0.12472 1.41162 0.00000 0.00000 1.43168 MAIN DIRECTIONS OF THE EFG -0.9019 1.0000 -0.0951 1.0000 0.8986 -0.1030 0.0173 0.1876 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 131.9 :ETA001: ASYMM. ETA = 0.55469 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26381E+00 :EFG002: EFG = -10.70435 *10**21 V / m**2 V20 TOT/SRF= 1.45210 0.00467 V22 TOT/SRF= -2.74649 -0.00909 V22M TOT/SRF= -9.47599 -0.03001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.58486 -9.47599 0.00000 -10.70435 0.00000 0.00000 -9.47599 1.90813 0.00000 0.00000 9.02762 0.00000 0.00000 0.00000 1.67674 0.00000 0.00000 1.67674 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7513 0.0000 0.7513 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 36.9 :ETA002: ASYMM. ETA = 0.68672 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71938E+00 :EFG003: EFG = 1.40309 *10**21 V / m**2 V20 TOT/SRF= 1.21511 0.64763 V22 TOT/SRF= -0.39907 0.09882 V22M TOT/SRF= 0.22065 0.06420 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.10062 0.22065 0.00000 -1.15755 0.00000 0.00000 0.22065 -0.30247 0.00000 0.00000 -0.24554 0.00000 0.00000 0.00000 1.40309 0.00000 0.00000 1.40309 MAIN DIRECTIONS OF THE EFG 1.0000 0.2580 0.0000 -0.2580 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 14.5 :ETA003: ASYMM. ETA = 0.65000 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.72136E+00 :EFG004: EFG = -1.57673 *10**21 V / m**2 V20 TOT/SRF= 0.52164 0.16401 V22 TOT/SRF= 0.51075 0.29246 V22M TOT/SRF= -0.40742 0.05959 V21 TOT/SRF= 0.94256 0.55501 V21M TOT/SRF= 0.84800 -0.02424 0.20958 -0.40742 0.94256 1.45314 0.00000 0.00000 -0.40742 -0.81192 0.84800 0.00000 0.12358 0.00000 0.94256 0.84800 0.60234 0.00000 0.00000 -1.57673 MAIN DIRECTIONS OF THE EFG 0.6751 1.0000 0.5616 0.2530 -0.8521 1.0000 1.0000 -0.4595 -0.6321 :ANG004: ANGLE WITH OLD X-AXIS = 59.5 :ETA004: ASYMM. ETA = 0.84324 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 44.909541930 -9.024681118 43.993432318 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 47.781117883 -37.359588003 -29.787521051 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.012122084 -15.361667518 -24.959177561 34.163573599 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1713001E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1713001E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5097473E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5097473E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9023539E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9023539E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8250768E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8250768E-03 :DEN : DENSITY INTEGRAL = -29862.15544380 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.93100 -0.93100 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31684 -0.31684 :VZERO:v0,v0c,v0x -1.82620 -0.93100 -0.89520 v5,v5c,v5x -1.82620 -0.93100 -0.89520 :VZERY:v0,v0c,v0x -1.24520 -0.31684 -0.92836 v5,v5c,v5x -1.24520 -0.31684 -0.92836 :VZERX:v0,v0c,v0x -1.85979 -0.95859 -0.90119 v5,v5c,v5x -1.85979 -0.95859 -0.90119 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5343 E(BOTTOM)= -3.828 E(TOP)= -3.240 2 3 179 LOCAL ORBITAL :E1_0001: E( 1)= -1.7959 E(BOTTOM)= -2.237 E(TOP)= -1.355 1 2 177 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.191 E(TOP)= -200.000 0 -1 105 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6801 E(BOTTOM)= -2.232 E(TOP)= -1.129 4 5 187 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3632 E(BOTTOM)= -1.200 E(TOP)= 0.474 3 4 194 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.370 E(TOP)= -200.000 2 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6017 E(BOTTOM)= -1.531 E(TOP)= 0.327 1 2 191 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6014 E(BOTTOM)= -1.530 E(TOP)= 0.327 1 2 189 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4786916 -3.4783711 -3.4780787 -3.4777749 -1.7498676 :EIG00006: -1.7495287 -1.7451404 -1.7448265 -1.7419670 -1.7419189 :EIG00011: -1.7395444 -1.7373337 -1.7331888 -1.7303260 -1.7301089 :EIG00016: -1.7280726 -1.6482874 -1.6425139 -1.6405850 -1.6375495 :EIG00021: -0.7206053 -0.6772158 -0.6722120 -0.6582131 -0.6556399 :EIG00026: -0.6511756 -0.6355063 -0.6328988 -0.6200695 -0.6168990 :EIG00031: -0.6035854 -0.6024899 -0.4544963 -0.4530728 -0.4498688 :EIG00036: -0.4466263 -0.4346864 -0.4279764 -0.4259192 -0.4235409 :EIG00041: -0.4214819 -0.3945697 -0.3749962 -0.3728323 0.2641178 :EIG00046: 0.2662248 0.2762956 0.2881741 0.3228563 0.3236198 :EIG00051: 0.3269164 0.3534680 0.3554135 0.3592644 0.3628318 :EIG00056: 0.3656955 0.3755833 0.3807490 0.3867868 0.3920809 :EIG00061: 0.3959420 0.3989527 0.4084791 0.4261562 0.4471025 :EIG00066: 0.4506466 0.4551751 0.4680666 0.4731688 0.4758500 :EIG00071: 0.4925409 0.5048258 0.5089561 0.5121487 0.5174718 :EIG00076: 0.5220484 0.5338302 0.5437539 0.5479280 0.5520602 :EIG00081: 0.7673113 0.7733507 0.7785738 0.7943881 0.8541197 :EIG00086: 0.8611883 0.8766754 0.8825440 0.8919653 0.8931712 :EIG00091: 0.8954560 0.8967352 0.9035821 0.9046748 0.9089233 :EIG00096: 0.9144193 0.9157644 0.9192384 0.9217897 0.9245690 :EIG00101: 0.9249637 0.9264930 0.9268020 0.9280931 0.9300067 :EIG00106: 0.9334047 0.9350065 0.9358996 0.9367470 0.9386751 :EIG00111: 0.9392619 0.9394743 0.9420194 0.9443183 0.9451032 :EIG00116: 0.9460076 0.9479427 0.9480736 0.9499429 0.9538046 :EIG00121: 0.9604163 0.9704267 0.9765382 0.9796304 0.9836593 :EIG00126: 0.9959155 1.0008878 1.0053284 1.0133762 1.0278780 :EIG00131: 1.0647946 1.0744462 1.0794295 1.0868206 1.0907831 :EIG00136: 1.0986409 1.1135285 1.1207888 1.1411741 1.1720260 :EIG00141: 1.1783009 1.1826091 1.1873425 1.1897600 1.1955232 :EIG00146: 1.2034805 1.2163492 1.2209297 1.2238639 1.3635878 :EIG00151: 1.4368077 1.4380539 1.4964225 1.5281612 1.5675229 :EIG00156: 1.6611492 1.6669274 1.6950197 1.7000048 1.7009609 :EIG00161: 1.7097813 1.7152594 1.7316611 1.7586464 1.7793591 :EIG00166: 1.7857565 1.7894137 1.7928876 1.8037184 1.8299273 :EIG00171: 1.8416157 1.8645835 1.8757475 1.8893926 1.9175791 :EIG00176: 1.9358246 1.9524047 1.9587913 1.9700250 1.9937655 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.540621 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0716 5.9467 1.4767 0.0375 1.9811 1.9825 1.9830 0.2520 0.2840 0.4495 0.2944 0.1968 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9862 -3.4470 5.7805 -1.7227 0.0506 -0.5949 0.0056 -0.5860 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: 0.0854 0.3581 0.1662 0.3687 1.4262 0.6139 0.0319 0.4015 QXX QXY QYY QZZ UP TO R :VZZ001: -1.61888 1.67305 -1.07687 2.69575 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.685865 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9269 5.2199 0.3648 0.1666 1.7424 1.7388 1.7388 0.0629 0.0799 0.0666 0.0752 0.0802 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6345 4.9420 -0.4454 0.0141 -0.6046 0.0048 -0.6000 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: 0.0455 0.4512 0.2779 0.4567 0.3506 0.4350 0.1618 0.4697 QXX QXY QYY QZZ UP TO R :VZZ002: -3.58983 -9.51592 1.87250 1.71734 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.730462 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7053 4.0028 0.0170 0.0041 1.3401 1.3287 1.3340 0.0051 0.0024 0.0015 0.0031 0.0048 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: 1.6912 -0.6232 0.0429 -0.8045 0.0065 -1.2711 0.0018 -1.5312 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: 0.0141 0.3980 3.9599 0.4093 0.0105 0.6016 0.0022 0.5667 QXX QXY QYY QZZ UP TO R :VZZ003: -0.69698 0.11207 0.01965 0.67734 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.726631 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7047 4.0010 0.0158 0.0038 1.3355 1.3352 1.3304 0.0031 0.0026 0.0029 0.0040 0.0032 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6906 -0.6234 0.0398 -0.8172 0.0061 -1.2956 0.0017 -1.5580 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: 0.0141 0.3947 3.9612 0.4112 0.0097 0.5915 0.0021 0.5546 QXX QXY QYY QZZ UP TO R :VZZ004: 0.01844 -0.44307 -0.45476 0.43632 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 163.938856 :SUM : SUM OF EIGENVALUES = -75.206648331 :XSUM : SUM OF EIGENVALUES = -106.944379921 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.28298235426 Phidc= 5.38303874808 Eimp-TrlogGimp= 1.84741065424 Tr(Sigma*G)/2-Phidc= -4.10005639383 = 8.70288008342 sum_i Sigma_oo(i)*n(i)/2= 4.48690739205 *n/2= 4.6847940709 :EORB -1.20539445253 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.648876877 Ry :2S 001: 2S -38.340407254 Ry :2PP001: 2P* -31.808544163 Ry :2P 001: 2P -31.384487002 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 41.680837649 5.976093035 -41.250194414 0.000000000 :1S 002: 1S -2844.605978884 Ry :2S 002: 2S -451.590516789 Ry :2PP002: 2P* -425.804849229 Ry :2P 002: 2P -395.439493282 Ry :3S 002: 3S -95.594182681 Ry :3PP002: 3P* -84.728276411 Ry :3P 002: 3P -78.809732767 Ry :3DD002: 3D* -59.788112963 Ry :3D 002: 3D -58.521932020 Ry :4S 002: 4S -18.298966690 Ry :4PP002: 4P* -14.302125323 Ry :4P 002: 4P -13.044311039 Ry :4DD002: 4D* -6.495800497 Ry :4D 002: 4D -6.277663316 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 28.619241801 14.226593954 24.832741003 0.000000000 :1S 003: 1S -36.454756229 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 21.352485290 7.364559293 9.641468705 -17.570827405 :1S 004: 1S -36.456210925 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838194 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.695059 0.000000 8473.889602 8571.584661 :RTO002: 2 491.010457 0.000000 537553.600665 538044.611122 :RTO003: 3 14.983651 0.000000 304.059203 319.042854 :RTO004: 4 14.978608 0.000000 304.060666 319.039274 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.2976932 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5406206 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6842467 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7304621 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7266306 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 411.93206 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.4786763 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5232540 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6848785 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7269574 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7226205 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0166132 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0033467 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0031935 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0036434 :DIS : CHARGE DISTANCE ( 0.0166132 for atom 1 spin 1) 0.0060880 :BIG check (qbig,qrms,qtot) 0.554D-02 0.569D-02 0.609D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.683438395760768E-006 20 :PLANE: INTERSTITIAL TOTAL 56.11596 DISTAN 0.462D-01 % :CHARG: CLM CHARGE TOTAL 1.27473 DISTAN 0.226D+00 % :REDuction and DMIX in Broyd: 1.0853 0.2000 :INFO : Dynamic rescale 0.204D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 23 :INFO : Bounds 0.505D-01 0.200D+00 0.107D+01 0.505D-01 :DIRM : MEMORY 8/8 RESCALE 2.039 RED 1.182 PRED 0.210 NEXT 0.093 :INFO : DMIXM and Projections 0.505D-01 0.931D-01 :DIRP : |BROYD|= 0.214D-01 |PRATT|= 0.547D-02 ANGLE= 19.9 DEGREES :DIRB : |BROYD|= 0.403D-01 |PRATT|= 0.130D-01 ANGLE= 30.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.4638326 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5244331 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6851428 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7273663 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7235498 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.86799449 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 4.101 -3.049 2.743 0.000 partial forces :FOR003: 3.ATOM 23.658 -23.133 -4.955 0.000 partial forces :FOR004: 4.ATOM 23.956 -7.997 -15.318 16.593 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 2.743 0.000 -3.049 partial forces :FCA003: 3.ATOM -4.955 0.000 -23.133 partial forces :FCA004: 4.ATOM -7.997 -15.318 16.593 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 2.743237904 0.000000000 -3.048588083 partial forces :FGL003: 3.ATOM -4.954780048 0.000000000 -23.132994049 partial forces :FGL004: 4.ATOM -7.997108225 -15.317708856 16.592746194 partial forces ------- LaTiO3.scf0 -------- --------- :ITE046: 46. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23805E+00 :EFG001: EFG = -1.96261 *10**21 V / m**2 V20 TOT/SRF= 1.33095 0.03084 V22 TOT/SRF= 0.10276 -0.00366 V22M TOT/SRF= 1.18817 0.00657 V21 TOT/SRF= -0.05784 0.00348 V21M TOT/SRF= -0.15380 -0.00889 -0.66566 1.18817 -0.05784 -1.96261 0.00000 0.00000 1.18817 -0.87119 -0.15380 0.00000 0.40523 0.00000 -0.05784 -0.15380 1.53685 0.00000 0.00000 1.55738 MAIN DIRECTIONS OF THE EFG -0.9148 1.0000 -0.0811 1.0000 0.9098 -0.1030 0.0288 0.1748 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 132.4 :ETA001: ASYMM. ETA = 0.58705 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26341E+00 :EFG002: EFG = -10.73178 *10**21 V / m**2 V20 TOT/SRF= 1.47732 0.00467 V22 TOT/SRF= -2.74128 -0.00910 V22M TOT/SRF= -9.49089 -0.03006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.59421 -9.49089 0.00000 -10.73178 0.00000 0.00000 -9.49089 1.88835 0.00000 0.00000 9.02592 0.00000 0.00000 0.00000 1.70586 0.00000 0.00000 1.70586 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7520 0.0000 0.7520 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 36.9 :ETA002: ASYMM. ETA = 0.68209 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71896E+00 :EFG003: EFG = 1.43004 *10**21 V / m**2 V20 TOT/SRF= 1.23845 0.64873 V22 TOT/SRF= -0.37559 0.09952 V22M TOT/SRF= 0.21667 0.06403 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.09061 0.21667 0.00000 -1.14862 0.00000 0.00000 0.21667 -0.33943 0.00000 0.00000 -0.28141 0.00000 0.00000 0.00000 1.43004 0.00000 0.00000 1.43004 MAIN DIRECTIONS OF THE EFG 1.0000 0.2678 0.0000 -0.2678 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 15.0 :ETA003: ASYMM. ETA = 0.60643 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.72092E+00 :EFG004: EFG = -1.58247 *10**21 V / m**2 V20 TOT/SRF= 0.52879 0.16425 V22 TOT/SRF= 0.53084 0.29344 V22M TOT/SRF= -0.40348 0.05976 V21 TOT/SRF= 0.95841 0.55632 V21M TOT/SRF= 0.83772 -0.02467 0.22554 -0.40348 0.95841 1.47415 0.00000 0.00000 -0.40348 -0.83614 0.83772 0.00000 0.10832 0.00000 0.95841 0.83772 0.61059 0.00000 0.00000 -1.58247 MAIN DIRECTIONS OF THE EFG 0.6893 1.0000 0.5540 0.2422 -0.8549 1.0000 1.0000 -0.4822 -0.6241 :ANG004: ANGLE WITH OLD X-AXIS = 58.9 :ETA004: ASYMM. ETA = 0.86310 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 12.323123590 -4.129198486 11.610731884 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 47.298822379 -36.720330369 -29.812680794 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 42.994852955 -15.688176558 -23.953375646 32.072952656 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1712731E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1712731E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5095622E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5095622E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9058684E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9058684E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8250554E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8250554E-03 :DEN : DENSITY INTEGRAL = -29861.97114526 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.93024 -0.93024 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31658 -0.31658 :VZERO:v0,v0c,v0x -1.82531 -0.93024 -0.89507 v5,v5c,v5x -1.82531 -0.93024 -0.89507 :VZERY:v0,v0c,v0x -1.24455 -0.31658 -0.92797 v5,v5c,v5x -1.24455 -0.31658 -0.92797 :VZERX:v0,v0c,v0x -1.85918 -0.95834 -0.90084 v5,v5c,v5x -1.85918 -0.95834 -0.90084 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5339 E(BOTTOM)= -3.828 E(TOP)= -3.240 2 3 183 LOCAL ORBITAL :E1_0001: E( 1)= -1.7957 E(BOTTOM)= -2.237 E(TOP)= -1.355 1 2 176 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.191 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6808 E(BOTTOM)= -2.232 E(TOP)= -1.129 4 5 185 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3639 E(BOTTOM)= -1.201 E(TOP)= 0.473 3 4 188 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.370 E(TOP)= -200.000 2 -1 98 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6022 E(BOTTOM)= -1.531 E(TOP)= 0.327 1 2 193 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6017 E(BOTTOM)= -1.530 E(TOP)= 0.327 1 2 200 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4783820 -3.4780613 -3.4777687 -3.4774648 -1.7502276 :EIG00006: -1.7498877 -1.7454878 -1.7451809 -1.7417783 -1.7416708 :EIG00011: -1.7393132 -1.7371265 -1.7323332 -1.7295350 -1.7292776 :EIG00016: -1.7272048 -1.6489118 -1.6431166 -1.6412140 -1.6381789 :EIG00021: -0.7209164 -0.6775469 -0.6725759 -0.6585612 -0.6560372 :EIG00026: -0.6515091 -0.6357930 -0.6331979 -0.6203924 -0.6172534 :EIG00031: -0.6038461 -0.6028072 -0.4550116 -0.4536099 -0.4504208 :EIG00036: -0.4471898 -0.4352498 -0.4285204 -0.4264593 -0.4241033 :EIG00041: -0.4220249 -0.3950682 -0.3754941 -0.3733316 0.2637337 :EIG00046: 0.2659389 0.2759604 0.2877969 0.3225285 0.3232986 :EIG00051: 0.3266061 0.3531523 0.3550982 0.3589352 0.3625517 :EIG00056: 0.3653797 0.3752958 0.3804851 0.3865802 0.3917546 :EIG00061: 0.3956156 0.3986682 0.4081495 0.4258165 0.4467944 :EIG00066: 0.4502220 0.4548443 0.4677928 0.4727386 0.4756060 :EIG00071: 0.4922269 0.5045424 0.5086402 0.5118744 0.5171685 :EIG00076: 0.5217934 0.5335360 0.5434345 0.5476130 0.5517334 :EIG00081: 0.7673678 0.7731756 0.7784188 0.7942879 0.8538891 :EIG00086: 0.8611790 0.8766264 0.8823375 0.8916707 0.8926897 :EIG00091: 0.8951285 0.8963108 0.9030379 0.9041137 0.9081562 :EIG00096: 0.9137080 0.9150869 0.9184530 0.9209754 0.9237878 :EIG00101: 0.9241559 0.9258039 0.9261666 0.9273539 0.9292293 :EIG00106: 0.9326422 0.9343668 0.9351530 0.9360079 0.9379325 :EIG00111: 0.9385124 0.9387326 0.9412458 0.9436317 0.9443800 :EIG00116: 0.9452809 0.9471657 0.9476234 0.9492001 0.9535792 :EIG00121: 0.9598220 0.9700662 0.9764245 0.9794034 0.9836702 :EIG00126: 0.9957221 1.0003960 1.0049202 1.0132331 1.0273957 :EIG00131: 1.0643301 1.0739865 1.0795535 1.0863284 1.0904570 :EIG00136: 1.0982501 1.1132044 1.1205555 1.1408157 1.1715724 :EIG00141: 1.1778136 1.1825111 1.1871902 1.1894663 1.1954406 :EIG00146: 1.2030847 1.2159411 1.2205116 1.2234126 1.3631659 :EIG00151: 1.4363084 1.4375798 1.4959699 1.5277535 1.5671240 :EIG00156: 1.6607046 1.6664984 1.6945444 1.6996044 1.7005681 :EIG00161: 1.7093383 1.7148313 1.7311336 1.7581712 1.7788911 :EIG00166: 1.7852866 1.7889861 1.7924875 1.8033029 1.8294637 :EIG00171: 1.8413038 1.8641945 1.8753284 1.8889303 1.9172164 :EIG00176: 1.9354450 1.9520324 1.9584173 1.9696162 1.9933921 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.539485 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0716 5.9467 1.4756 0.0375 1.9811 1.9825 1.9831 0.2521 0.2834 0.4488 0.2943 0.1969 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9862 -3.4467 5.7805 -1.7225 0.0505 -0.5953 0.0056 -0.5864 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: 0.0854 0.3580 0.1663 0.3683 1.4250 0.6137 0.0319 0.4011 QXX QXY QYY QZZ UP TO R :VZZ001: -1.58648 1.64250 -1.04919 2.63567 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.686875 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9269 5.2201 0.3650 0.1671 1.7424 1.7388 1.7389 0.0630 0.0799 0.0666 0.0752 0.0802 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6351 4.9423 -0.4460 0.0141 -0.6049 0.0048 -0.6003 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: 0.0455 0.4509 0.2778 0.4564 0.3509 0.4348 0.1624 0.4700 QXX QXY QYY QZZ UP TO R :VZZ002: -3.58057 -9.52124 1.86655 1.71402 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.730878 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7054 4.0032 0.0170 0.0041 1.3401 1.3286 1.3344 0.0051 0.0024 0.0015 0.0031 0.0048 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: 1.6913 -0.6237 0.0429 -0.8052 0.0065 -1.2714 0.0018 -1.5312 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: 0.0141 0.3978 3.9603 0.4091 0.0105 0.6016 0.0022 0.5666 QXX QXY QYY QZZ UP TO R :VZZ003: -0.68981 0.11125 0.03330 0.65651 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.726275 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7047 4.0007 0.0158 0.0038 1.3354 1.3349 1.3304 0.0031 0.0026 0.0029 0.0040 0.0032 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6905 -0.6237 0.0398 -0.8180 0.0061 -1.2960 0.0017 -1.5582 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: 0.0141 0.3943 3.9609 0.4108 0.0097 0.5915 0.0021 0.5543 QXX QXY QYY QZZ UP TO R :VZZ004: 0.01728 -0.44615 -0.44501 0.42773 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 163.939587 :SUM : SUM OF EIGENVALUES = -75.245917155 :XSUM : SUM OF EIGENVALUES = -107.006830942 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.28298235426 Phidc= 5.38303874808 Eimp-TrlogGimp= 1.84741065424 Tr(Sigma*G)/2-Phidc= -4.10005639383 = 8.70288008342 sum_i Sigma_oo(i)*n(i)/2= 4.48690739205 *n/2= 4.6847940709 :EORB -1.20539445253 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.648917006 Ry :2S 001: 2S -38.339706605 Ry :2PP001: 2P* -31.807913153 Ry :2P 001: 2P -31.383851608 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.687042005 1.916477781 -11.528836183 0.000000000 :1S 002: 1S -2844.606313611 Ry :2S 002: 2S -451.591037262 Ry :2PP002: 2P* -425.805326942 Ry :2P 002: 2P -395.439985905 Ry :3S 002: 3S -95.595055603 Ry :3PP002: 3P* -84.729132957 Ry :3P 002: 3P -78.810603891 Ry :3DD002: 3D* -59.788939906 Ry :3D 002: 3D -58.522764656 Ry :4S 002: 4S -18.299952078 Ry :4PP002: 4P* -14.303102022 Ry :4P 002: 4P -13.045280648 Ry :4DD002: 4D* -6.496744020 Ry :4D 002: 4D -6.278603749 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.870044869 12.978163648 24.663873770 0.000000000 :1S 003: 1S -36.455679619 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 19.832639223 6.951574294 8.619290189 -16.453480788 :1S 004: 1S -36.456665904 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838235 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.686800 0.000000 8473.897972 8571.584773 :RTO002: 2 491.041856 0.000000 537553.553279 538044.595135 :RTO003: 3 14.984469 0.000000 304.060543 319.045013 :RTO004: 4 14.977741 0.000000 304.061870 319.039611 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3008126 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5394847 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6852574 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7308780 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7262753 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 411.93350 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.4638326 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5244331 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6851428 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7273663 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7235498 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0134333 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013685 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0036539 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0026012 :DIS : CHARGE DISTANCE ( 0.0134333 for atom 1 spin 1) 0.0047316 :BIG check (qbig,qrms,qtot) 0.448D-02 0.457D-02 0.473D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.086576743830803E-006 20 :PLANE: INTERSTITIAL TOTAL 56.05565 DISTAN 0.372D-01 % :CHARG: CLM CHARGE TOTAL 1.27475 DISTAN 0.191D+00 % :REDuction and DMIX in Broyd: 1.0882 0.2000 :INFO : Dynamic rescale 0.203D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 24 :INFO : Bounds 0.604D-01 0.200D+00 0.191D+01 0.604D-01 :DIRM : MEMORY 8/8 RESCALE 2.032 RED 0.836 PRED 0.093 NEXT 0.052 :INFO : DMIXM and Projections 0.604D-01 0.523D-01 :DIRP : |BROYD|= 0.113D-01 |PRATT|= 0.523D-02 ANGLE= 28.0 DEGREES :DIRB : |BROYD|= 0.178D-01 |PRATT|= 0.129D-01 ANGLE= 44.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.4581942 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5250401 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6854629 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7274753 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7237366 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.86554356 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 2.214 -2.213 0.082 0.000 partial forces :FOR003: 3.ATOM 24.294 -23.742 -5.149 0.000 partial forces :FOR004: 4.ATOM 23.568 -8.737 -15.334 15.619 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.082 0.000 -2.213 partial forces :FCA003: 3.ATOM -5.149 0.000 -23.742 partial forces :FCA004: 4.ATOM -8.737 -15.334 15.619 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 0.081895701 0.000000000 -2.212720705 partial forces :FGL003: 3.ATOM -5.148807024 0.000000000 -23.742166721 partial forces :FGL004: 4.ATOM -8.736602264 -15.334085457 15.619471868 partial forces ------- LaTiO3.scf0 -------- --------- :ITE047: 47. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23794E+00 :EFG001: EFG = -1.99956 *10**21 V / m**2 V20 TOT/SRF= 1.36059 0.03152 V22 TOT/SRF= 0.09926 -0.00373 V22M TOT/SRF= 1.20792 0.00724 V21 TOT/SRF= -0.05075 0.00350 V21M TOT/SRF= -0.16258 -0.00912 -0.68628 1.20792 -0.05075 -1.99956 0.00000 0.00000 1.20792 -0.88480 -0.16258 0.00000 0.40780 0.00000 -0.05075 -0.16258 1.57107 0.00000 0.00000 1.59176 MAIN DIRECTIONS OF THE EFG -0.9185 1.0000 -0.0770 1.0000 0.9130 -0.1032 0.0325 0.1712 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 132.5 :ETA001: ASYMM. ETA = 0.59211 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26318E+00 :EFG002: EFG = -10.73329 *10**21 V / m**2 V20 TOT/SRF= 1.48619 0.00464 V22 TOT/SRF= -2.73730 -0.00912 V22M TOT/SRF= -9.48828 -0.03002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.59535 -9.48828 0.00000 -10.73329 0.00000 0.00000 -9.48828 1.87925 0.00000 0.00000 9.01719 0.00000 0.00000 0.00000 1.71610 0.00000 0.00000 1.71610 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7523 0.0000 0.7523 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.0 :ETA002: ASYMM. ETA = 0.68023 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71873E+00 :EFG003: EFG = 1.42196 *10**21 V / m**2 V20 TOT/SRF= 1.23146 0.64888 V22 TOT/SRF= -0.36823 0.09974 V22M TOT/SRF= 0.21500 0.06394 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.07922 0.21500 0.00000 -1.13739 0.00000 0.00000 0.21500 -0.34275 0.00000 0.00000 -0.28458 0.00000 0.00000 0.00000 1.42196 0.00000 0.00000 1.42196 MAIN DIRECTIONS OF THE EFG 1.0000 0.2706 0.0000 -0.2706 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 15.1 :ETA003: ASYMM. ETA = 0.59974 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.72064E+00 :EFG004: EFG = -1.57600 *10**21 V / m**2 V20 TOT/SRF= 0.52667 0.16434 V22 TOT/SRF= 0.53206 0.29359 V22M TOT/SRF= -0.40255 0.05986 V21 TOT/SRF= 0.95124 0.55655 V21M TOT/SRF= 0.83355 -0.02486 0.22799 -0.40255 0.95124 1.46575 0.00000 0.00000 -0.40255 -0.83614 0.83355 0.00000 0.11025 0.00000 0.95124 0.83355 0.60814 0.00000 0.00000 -1.57600 MAIN DIRECTIONS OF THE EFG 0.6900 1.0000 0.5509 0.2414 -0.8519 1.0000 1.0000 -0.4843 -0.6216 :ANG004: ANGLE WITH OLD X-AXIS = 58.9 :ETA004: ASYMM. ETA = 0.86009 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 6.615626965 -3.664721922 -5.507842897 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 46.638311512 -35.850266162 -29.831032781 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 41.255140518 -15.565090457 -22.793860992 30.661938610 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1711226E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1711226E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5093571E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5093571E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9090687E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9090687E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8268788E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8268788E-03 :DEN : DENSITY INTEGRAL = -29861.86975596 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92985 -0.92985 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31645 -0.31645 :VZERO:v0,v0c,v0x -1.82487 -0.92985 -0.89502 v5,v5c,v5x -1.82487 -0.92985 -0.89502 :VZERY:v0,v0c,v0x -1.24423 -0.31645 -0.92778 v5,v5c,v5x -1.24423 -0.31645 -0.92778 :VZERX:v0,v0c,v0x -1.85883 -0.95810 -0.90073 v5,v5c,v5x -1.85883 -0.95810 -0.90073 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5339 E(BOTTOM)= -3.828 E(TOP)= -3.240 2 3 185 LOCAL ORBITAL :E1_0001: E( 1)= -1.7956 E(BOTTOM)= -2.237 E(TOP)= -1.355 1 2 174 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.191 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6810 E(BOTTOM)= -2.233 E(TOP)= -1.130 4 5 185 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3641 E(BOTTOM)= -1.201 E(TOP)= 0.473 3 4 190 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.369 E(TOP)= -200.000 2 -1 98 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6024 E(BOTTOM)= -1.531 E(TOP)= 0.326 1 2 194 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6020 E(BOTTOM)= -1.531 E(TOP)= 0.327 1 2 194 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4783231 -3.4780023 -3.4777095 -3.4774055 -1.7503714 :EIG00006: -1.7500307 -1.7456266 -1.7453214 -1.7417802 -1.7416465 :EIG00011: -1.7393050 -1.7371223 -1.7320802 -1.7293096 -1.7290288 :EIG00016: -1.7269472 -1.6491823 -1.6433785 -1.6414850 -1.6384498 :EIG00021: -0.7211964 -0.6778140 -0.6728363 -0.6588201 -0.6562916 :EIG00026: -0.6517679 -0.6360842 -0.6334806 -0.6206668 -0.6175150 :EIG00031: -0.6041179 -0.6030668 -0.4552670 -0.4538767 -0.4506791 :EIG00036: -0.4474540 -0.4355091 -0.4287764 -0.4267148 -0.4243667 :EIG00041: -0.4222913 -0.3953442 -0.3757604 -0.3735964 0.2634810 :EIG00046: 0.2656863 0.2757038 0.2875956 0.3222858 0.3231099 :EIG00051: 0.3263746 0.3528949 0.3548351 0.3586643 0.3622886 :EIG00056: 0.3651315 0.3750745 0.3802443 0.3863456 0.3914938 :EIG00061: 0.3953821 0.3984229 0.4078697 0.4256063 0.4465649 :EIG00066: 0.4499897 0.4545940 0.4675455 0.4724886 0.4753458 :EIG00071: 0.4919778 0.5042833 0.5083820 0.5115866 0.5168746 :EIG00076: 0.5215090 0.5332473 0.5431511 0.5473500 0.5514548 :EIG00081: 0.7673342 0.7730647 0.7783098 0.7941926 0.8537610 :EIG00086: 0.8611020 0.8765487 0.8822046 0.8915165 0.8924637 :EIG00091: 0.8949669 0.8961190 0.9027992 0.9038573 0.9078555 :EIG00096: 0.9134200 0.9148171 0.9181430 0.9206669 0.9234790 :EIG00101: 0.9238507 0.9255249 0.9259248 0.9270696 0.9289344 :EIG00106: 0.9323454 0.9341098 0.9348592 0.9357202 0.9376431 :EIG00111: 0.9382152 0.9384511 0.9409477 0.9433602 0.9440906 :EIG00116: 0.9450005 0.9468597 0.9474273 0.9489136 0.9534474 :EIG00121: 0.9595650 0.9698798 0.9763306 0.9792590 0.9836204 :EIG00126: 0.9955838 1.0001393 1.0046957 1.0131195 1.0271379 :EIG00131: 1.0640631 1.0737107 1.0795303 1.0860698 1.0902743 :EIG00136: 1.0980110 1.1129834 1.1203955 1.1406140 1.1713248 :EIG00141: 1.1775524 1.1823798 1.1870393 1.1892551 1.1953282 :EIG00146: 1.2028287 1.2156907 1.2202542 1.2231496 1.3629036 :EIG00151: 1.4360156 1.4372995 1.4956893 1.5275019 1.5668728 :EIG00156: 1.6604376 1.6662196 1.6942808 1.6993622 1.7003221 :EIG00161: 1.7090737 1.7145822 1.7308518 1.7578714 1.7785857 :EIG00166: 1.7850172 1.7887265 1.7922209 1.8030457 1.8292110 :EIG00171: 1.8410967 1.8639530 1.8750763 1.8886680 1.9169891 :EIG00176: 1.9352172 1.9517961 1.9581897 1.9693853 1.9931644 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.538940 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0716 5.9466 1.4751 0.0375 1.9811 1.9825 1.9830 0.2521 0.2832 0.4487 0.2941 0.1970 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9862 -3.4466 5.7803 -1.7224 0.0505 -0.5956 0.0056 -0.5867 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: 0.0854 0.3577 0.1663 0.3681 1.4246 0.6137 0.0319 0.4009 QXX QXY QYY QZZ UP TO R :VZZ001: -1.57617 1.63173 -1.04255 2.61872 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.686972 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9269 5.2200 0.3650 0.1673 1.7424 1.7388 1.7388 0.0630 0.0799 0.0666 0.0752 0.0802 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6354 4.9423 -0.4463 0.0141 -0.6052 0.0048 -0.6006 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: 0.0455 0.4506 0.2777 0.4561 0.3509 0.4345 0.1625 0.4700 QXX QXY QYY QZZ UP TO R :VZZ002: -3.57831 -9.52414 1.86426 1.71405 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.731109 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7054 4.0034 0.0170 0.0041 1.3402 1.3286 1.3346 0.0051 0.0024 0.0015 0.0031 0.0048 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: 1.6913 -0.6239 0.0429 -0.8055 0.0065 -1.2715 0.0018 -1.5312 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: 0.0141 0.3975 3.9605 0.4088 0.0105 0.6016 0.0022 0.5665 QXX QXY QYY QZZ UP TO R :VZZ003: -0.68721 0.11064 0.03777 0.64943 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.726573 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7047 4.0010 0.0159 0.0038 1.3355 1.3350 1.3305 0.0031 0.0026 0.0029 0.0040 0.0032 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6905 -0.6239 0.0398 -0.8183 0.0061 -1.2961 0.0017 -1.5583 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: 0.0141 0.3940 3.9612 0.4106 0.0097 0.5915 0.0021 0.5542 QXX QXY QYY QZZ UP TO R :VZZ004: 0.01748 -0.44711 -0.44254 0.42506 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 163.941547 :SUM : SUM OF EIGENVALUES = -75.276082052 :XSUM : SUM OF EIGENVALUES = -107.057058709 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.28298235426 Phidc= 5.38303874808 Eimp-TrlogGimp= 1.84741065424 Tr(Sigma*G)/2-Phidc= -4.10005639383 = 8.70288008342 sum_i Sigma_oo(i)*n(i)/2= 4.48690739205 *n/2= 4.6847940709 :EORB -1.20539445253 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.649467290 Ry :2S 001: 2S -38.339756937 Ry :2PP001: 2P* -31.808016346 Ry :2P 001: 2P -31.383951269 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 4.343815457 1.583447452 4.044926067 0.000000000 :1S 002: 1S -2844.606420860 Ry :2S 002: 2S -451.591197714 Ry :2PP002: 2P* -425.805474113 Ry :2P 002: 2P -395.440137635 Ry :3S 002: 3S -95.595331644 Ry :3PP002: 3P* -84.729403603 Ry :3P 002: 3P -78.810879516 Ry :3DD002: 3D* -59.789200460 Ry :3D 002: 3D -58.523027125 Ry :4S 002: 4S -18.300283042 Ry :4PP002: 4P* -14.303431964 Ry :4P 002: 4P -13.045610440 Ry :4DD002: 4D* -6.497069847 Ry :4D 002: 4D -6.278929284 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.400585969 12.154761362 24.557155529 0.000000000 :1S 003: 1S -36.456119877 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.866588740 6.655916571 7.920395625 -15.777017413 :1S 004: 1S -36.457241399 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838240 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.685001 0.000000 8473.904389 8571.589391 :RTO002: 2 491.040362 0.000000 537553.534644 538044.575006 :RTO003: 3 14.985113 0.000000 304.061061 319.046174 :RTO004: 4 14.978098 0.000000 304.062540 319.040637 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3006148 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5389403 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6853544 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7311088 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7265725 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 411.93481 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.4581942 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5250401 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6854629 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7274753 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7237366 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0125055 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007366 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0040529 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0030937 :DIS : CHARGE DISTANCE ( 0.0125055 for atom 1 spin 1) 0.0046965 :BIG check (qbig,qrms,qtot) 0.417D-02 0.439D-02 0.470D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 8.494436209815402E-007 20 :PLANE: INTERSTITIAL TOTAL 56.02150 DISTAN 0.329D-01 % :CHARG: CLM CHARGE TOTAL 1.27476 DISTAN 0.180D+00 % :REDuction and DMIX in Broyd: 1.0895 0.2000 :INFO : Dynamic rescale 0.204D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 25 :INFO : Bounds 0.648D-01 0.200D+00 0.183D+01 0.648D-01 :DIRM : MEMORY 8/8 RESCALE 2.042 RED 0.932 PRED 0.052 NEXT 0.055 :INFO : DMIXM and Projections 0.648D-01 0.546D-01 :DIRP : |BROYD|= 0.213D-02 |PRATT|= 0.499D-02 ANGLE= 24.7 DEGREES :DIRB : |BROYD|= 0.509D-02 |PRATT|= 0.130D-01 ANGLE= 45.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.4577691 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5251574 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6855191 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7274725 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7237044 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.86286246 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 2.544 -2.081 -1.463 0.000 partial forces :FOR003: 3.ATOM 24.275 -23.696 -5.274 0.000 partial forces :FOR004: 4.ATOM 22.851 -8.909 -14.873 14.885 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.463 0.000 -2.081 partial forces :FCA003: 3.ATOM -5.274 0.000 -23.696 partial forces :FCA004: 4.ATOM -8.909 -14.873 14.885 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.462916830 0.000000000 -2.081274470 partial forces :FGL003: 3.ATOM -5.273877252 0.000000000 -23.695504800 partial forces :FGL004: 4.ATOM -8.909173886 -14.873465367 14.884921197 partial forces ------- LaTiO3.scf0 -------- --------- :ITE048: 48. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23797E+00 :EFG001: EFG = -2.01775 *10**21 V / m**2 V20 TOT/SRF= 1.37613 0.03194 V22 TOT/SRF= 0.09562 -0.00379 V22M TOT/SRF= 1.21748 0.00751 V21 TOT/SRF= -0.05116 0.00349 V21M TOT/SRF= -0.16311 -0.00915 -0.69889 1.21748 -0.05116 -2.01775 0.00000 0.00000 1.21748 -0.89012 -0.16311 0.00000 0.40815 0.00000 -0.05116 -0.16311 1.58901 0.00000 0.00000 1.60960 MAIN DIRECTIONS OF THE EFG -0.9219 1.0000 -0.0761 1.0000 0.9164 -0.1023 0.0321 0.1699 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 132.6 :ETA001: ASYMM. ETA = 0.59544 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26313E+00 :EFG002: EFG = -10.73198 *10**21 V / m**2 V20 TOT/SRF= 1.48735 0.00466 V22 TOT/SRF= -2.73409 -0.00909 V22M TOT/SRF= -9.48714 -0.03001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.59282 -9.48714 0.00000 -10.73198 0.00000 0.00000 -9.48714 1.87537 0.00000 0.00000 9.01453 0.00000 0.00000 0.00000 1.71745 0.00000 0.00000 1.71745 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7525 0.0000 0.7525 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.0 :ETA002: ASYMM. ETA = 0.67994 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71871E+00 :EFG003: EFG = 1.41182 *10**21 V / m**2 V20 TOT/SRF= 1.22267 0.64873 V22 TOT/SRF= -0.36556 0.09982 V22M TOT/SRF= 0.21424 0.06391 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.07147 0.21424 0.00000 -1.12962 0.00000 0.00000 0.21424 -0.34035 0.00000 0.00000 -0.28220 0.00000 0.00000 0.00000 1.41182 0.00000 0.00000 1.41182 MAIN DIRECTIONS OF THE EFG 1.0000 0.2714 0.0000 -0.2714 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 15.2 :ETA003: ASYMM. ETA = 0.60024 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.72058E+00 :EFG004: EFG = -1.56998 *10**21 V / m**2 V20 TOT/SRF= 0.52404 0.16425 V22 TOT/SRF= 0.52961 0.29361 V22M TOT/SRF= -0.40210 0.05986 V21 TOT/SRF= 0.94305 0.55643 V21M TOT/SRF= 0.83230 -0.02492 0.22706 -0.40210 0.94305 1.45598 0.00000 0.00000 -0.40210 -0.83217 0.83230 0.00000 0.11400 0.00000 0.94305 0.83230 0.60511 0.00000 0.00000 -1.56998 MAIN DIRECTIONS OF THE EFG 0.6879 1.0000 0.5496 0.2429 -0.8488 1.0000 1.0000 -0.4818 -0.6209 :ANG004: ANGLE WITH OLD X-AXIS = 58.9 :ETA004: ASYMM. ETA = 0.85478 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 6.723387762 -3.899461175 -5.477056284 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 46.662339073 -35.837834560 -29.883498821 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 41.207067181 -15.561083658 -22.757109671 30.626606415 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1710993E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1710993E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5092948E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5092948E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9099844E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9099844E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8274764E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8274764E-03 :DEN : DENSITY INTEGRAL = -29861.85124285 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92975 -0.92975 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31647 -0.31647 :VZERO:v0,v0c,v0x -1.82478 -0.92975 -0.89503 v5,v5c,v5x -1.82478 -0.92975 -0.89503 :VZERY:v0,v0c,v0x -1.24421 -0.31647 -0.92775 v5,v5c,v5x -1.24421 -0.31647 -0.92775 :VZERX:v0,v0c,v0x -1.85879 -0.95808 -0.90071 v5,v5c,v5x -1.85879 -0.95808 -0.90071 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5339 E(BOTTOM)= -3.828 E(TOP)= -3.240 2 3 183 LOCAL ORBITAL :E1_0001: E( 1)= -1.7956 E(BOTTOM)= -2.237 E(TOP)= -1.355 1 2 174 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.191 E(TOP)= -200.000 0 -1 105 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6811 E(BOTTOM)= -2.233 E(TOP)= -1.130 4 5 188 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3642 E(BOTTOM)= -1.201 E(TOP)= 0.473 3 4 191 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.369 E(TOP)= -200.000 2 -1 94 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6024 E(BOTTOM)= -1.531 E(TOP)= 0.326 1 2 191 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6021 E(BOTTOM)= -1.531 E(TOP)= 0.326 1 2 194 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4783318 -3.4780110 -3.4777182 -3.4774142 -1.7504693 :EIG00006: -1.7501294 -1.7457246 -1.7454194 -1.7417958 -1.7416572 :EIG00011: -1.7393128 -1.7371378 -1.7319867 -1.7292212 -1.7289426 :EIG00016: -1.7268513 -1.6492207 -1.6434150 -1.6415234 -1.6384880 :EIG00021: -0.7212619 -0.6778620 -0.6728773 -0.6588616 -0.6563199 :EIG00026: -0.6518103 -0.6361538 -0.6335394 -0.6207198 -0.6175529 :EIG00031: -0.6041750 -0.6031065 -0.4553111 -0.4539161 -0.4507170 :EIG00036: -0.4474903 -0.4355515 -0.4288172 -0.4267566 -0.4244053 :EIG00041: -0.4223280 -0.3953876 -0.3758065 -0.3736432 0.2634477 :EIG00046: 0.2656233 0.2756563 0.2875916 0.3222394 0.3231001 :EIG00051: 0.3263339 0.3528413 0.3547756 0.3585985 0.3622364 :EIG00056: 0.3650847 0.3750443 0.3801964 0.3862918 0.3914461 :EIG00061: 0.3953551 0.3983862 0.4078059 0.4255911 0.4465357 :EIG00066: 0.4499857 0.4545535 0.4675010 0.4724639 0.4752888 :EIG00071: 0.4919389 0.5042322 0.5083389 0.5115169 0.5168082 :EIG00076: 0.5214368 0.5331840 0.5430967 0.5473083 0.5514001 :EIG00081: 0.7673439 0.7730307 0.7782802 0.7941658 0.8537286 :EIG00086: 0.8611040 0.8765507 0.8821661 0.8914784 0.8924405 :EIG00091: 0.8949368 0.8960866 0.9027718 0.9038180 0.9078192 :EIG00096: 0.9133838 0.9147794 0.9181075 0.9206318 0.9234420 :EIG00101: 0.9238145 0.9254915 0.9258955 0.9270325 0.9288998 :EIG00106: 0.9323073 0.9340741 0.9348240 0.9356842 0.9376083 :EIG00111: 0.9381806 0.9384183 0.9409111 0.9433244 0.9440564 :EIG00116: 0.9449679 0.9468246 0.9474099 0.9488780 0.9534412 :EIG00121: 0.9595285 0.9698581 0.9762905 0.9792312 0.9836057 :EIG00126: 0.9955687 1.0001001 1.0046526 1.0130958 1.0270952 :EIG00131: 1.0640213 1.0736622 1.0795273 1.0860308 1.0902376 :EIG00136: 1.0979652 1.1129442 1.1203750 1.1405821 1.1712820 :EIG00141: 1.1775092 1.1823365 1.1869935 1.1892139 1.1953101 :EIG00146: 1.2027861 1.2156476 1.2202073 1.2231037 1.3628555 :EIG00151: 1.4359678 1.4372516 1.4956382 1.5274572 1.5668311 :EIG00156: 1.6603942 1.6661590 1.6942401 1.6993215 1.7002850 :EIG00161: 1.7090369 1.7145421 1.7307959 1.7578212 1.7785395 :EIG00166: 1.7849702 1.7886822 1.7921850 1.8030034 1.8291623 :EIG00171: 1.8410766 1.8639192 1.8750416 1.8886231 1.9169573 :EIG00176: 1.9351819 1.9517623 1.9581559 1.9693425 1.9931271 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.538961 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0716 5.9467 1.4751 0.0375 1.9811 1.9825 1.9831 0.2522 0.2832 0.4486 0.2941 0.1970 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9862 -3.4466 5.7805 -1.7224 0.0505 -0.5957 0.0056 -0.5867 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: 0.0854 0.3577 0.1663 0.3680 1.4246 0.6137 0.0319 0.4008 QXX QXY QYY QZZ UP TO R :VZZ001: -1.57013 1.62723 -1.04081 2.61094 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.686960 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9268 5.2200 0.3650 0.1673 1.7424 1.7388 1.7388 0.0630 0.0799 0.0666 0.0752 0.0802 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6355 4.9423 -0.4463 0.0141 -0.6053 0.0048 -0.6006 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: 0.0455 0.4506 0.2777 0.4561 0.3509 0.4345 0.1625 0.4700 QXX QXY QYY QZZ UP TO R :VZZ002: -3.57759 -9.52427 1.86170 1.71589 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.731043 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7054 4.0033 0.0170 0.0041 1.3402 1.3286 1.3345 0.0051 0.0024 0.0015 0.0031 0.0048 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: 1.6913 -0.6239 0.0429 -0.8056 0.0065 -1.2715 0.0018 -1.5312 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: 0.0141 0.3975 3.9605 0.4087 0.0105 0.6016 0.0022 0.5665 QXX QXY QYY QZZ UP TO R :VZZ003: -0.68713 0.11049 0.03834 0.64879 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.726696 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7047 4.0011 0.0159 0.0038 1.3355 1.3351 1.3305 0.0031 0.0026 0.0029 0.0040 0.0032 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6906 -0.6240 0.0398 -0.8183 0.0061 -1.2962 0.0017 -1.5583 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: 0.0141 0.3940 3.9613 0.4105 0.0097 0.5915 0.0021 0.5542 QXX QXY QYY QZZ UP TO R :VZZ004: 0.01822 -0.44744 -0.44286 0.42463 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 163.941745 :SUM : SUM OF EIGENVALUES = -75.281809962 :XSUM : SUM OF EIGENVALUES = -107.066216790 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.28298235426 Phidc= 5.38303874808 Eimp-TrlogGimp= 1.84741065424 Tr(Sigma*G)/2-Phidc= -4.10005639383 = 8.70288008342 sum_i Sigma_oo(i)*n(i)/2= 4.48690739205 *n/2= 4.6847940709 :EORB -1.20539445253 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.649646700 Ry :2S 001: 2S -38.339861557 Ry :2PP001: 2P* -31.808130208 Ry :2P 001: 2P -31.384064480 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 4.393130616 1.779032319 4.016794819 0.000000000 :1S 002: 1S -2844.606452322 Ry :2S 002: 2S -451.591228027 Ry :2PP002: 2P* -425.805504486 Ry :2P 002: 2P -395.440167970 Ry :3S 002: 3S -95.595362131 Ry :3PP002: 3P* -84.729434082 Ry :3P 002: 3P -78.810910014 Ry :3DD002: 3D* -59.789230873 Ry :3D 002: 3D -58.523057544 Ry :4S 002: 4S -18.300315211 Ry :4PP002: 4P* -14.303464300 Ry :4P 002: 4P -13.045642980 Ry :4DD002: 4D* -6.497102807 Ry :4D 002: 4D -6.278962314 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.360690669 12.077023891 24.551026207 0.000000000 :1S 003: 1S -36.456106004 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.796419927 6.615348609 7.863887793 -15.738546110 :1S 004: 1S -36.457353277 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838239 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.685546 0.000000 8473.905484 8571.591030 :RTO002: 2 491.037390 0.000000 537553.534429 538044.571819 :RTO003: 3 14.984887 0.000000 304.061026 319.045913 :RTO004: 4 14.978331 0.000000 304.062566 319.040897 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3003998 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5389609 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6853424 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7310427 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7266962 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 411.93535 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.4577691 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5251574 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6855191 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7274725 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7237044 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0126570 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007301 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0039568 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0033019 :DIS : CHARGE DISTANCE ( 0.0126570 for atom 1 spin 1) 0.0047895 :BIG check (qbig,qrms,qtot) 0.422D-02 0.445D-02 0.479D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 8.091776138075831E-007 20 :PLANE: INTERSTITIAL TOTAL 56.01616 DISTAN 0.321D-01 % :CHARG: CLM CHARGE TOTAL 1.27476 DISTAN 0.177D+00 % :REDuction and DMIX in Broyd: 1.0898 0.2000 :INFO : Dynamic rescale 0.205D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 26 :INFO : Bounds 0.660D-01 0.200D+00 0.168D+01 0.660D-01 :DIRM : MEMORY 8/8 RESCALE 2.053 RED 0.982 PRED 0.055 NEXT 0.059 :INFO : DMIXM and Projections 0.660D-01 0.593D-01 :DIRP : |BROYD|= 0.310D-02 |PRATT|= 0.498D-02 ANGLE= 159.5 DEGREES :DIRB : |BROYD|= 0.840D-02 |PRATT|= 0.130D-01 ANGLE= 153.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.4608033 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5248765 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6854368 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7273597 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7235631 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.86252250 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 2.575 -2.120 -1.460 0.000 partial forces :FOR003: 3.ATOM 24.352 -23.761 -5.332 0.000 partial forces :FOR004: 4.ATOM 22.880 -8.946 -14.893 14.888 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.460 0.000 -2.120 partial forces :FCA003: 3.ATOM -5.332 0.000 -23.761 partial forces :FCA004: 4.ATOM -8.946 -14.893 14.888 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.460261465 0.000000000 -2.120428856 partial forces :FGL003: 3.ATOM -5.332472614 0.000000000 -23.760810669 partial forces :FGL004: 4.ATOM -8.945735049 -14.893221878 14.888060305 partial forces ------- LaTiO3.scf0 -------- --------- :ITE049: 49. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23801E+00 :EFG001: EFG = -1.97731 *10**21 V / m**2 V20 TOT/SRF= 1.33750 0.03102 V22 TOT/SRF= 0.10655 -0.00356 V22M TOT/SRF= 1.19824 0.00709 V21 TOT/SRF= -0.04945 0.00351 V21M TOT/SRF= -0.16279 -0.00913 -0.66565 1.19824 -0.04945 -1.97731 0.00000 0.00000 1.19824 -0.87876 -0.16279 0.00000 0.41190 0.00000 -0.04945 -0.16279 1.54441 0.00000 0.00000 1.56542 MAIN DIRECTIONS OF THE EFG -0.9123 1.0000 -0.0786 1.0000 0.9065 -0.1052 0.0334 0.1740 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 132.3 :ETA001: ASYMM. ETA = 0.58338 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26319E+00 :EFG002: EFG = -10.72515 *10**21 V / m**2 V20 TOT/SRF= 1.48512 0.00462 V22 TOT/SRF= -2.73624 -0.00917 V22M TOT/SRF= -9.48076 -0.02998 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.59368 -9.48076 0.00000 -10.72515 0.00000 0.00000 -9.48076 1.87881 0.00000 0.00000 9.01028 0.00000 0.00000 0.00000 1.71487 0.00000 0.00000 1.71487 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7522 0.0000 0.7522 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.0 :ETA002: ASYMM. ETA = 0.68022 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71873E+00 :EFG003: EFG = 1.40943 *10**21 V / m**2 V20 TOT/SRF= 1.22060 0.64875 V22 TOT/SRF= -0.37148 0.09962 V22M TOT/SRF= 0.21559 0.06394 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.07620 0.21559 0.00000 -1.13422 0.00000 0.00000 0.21559 -0.33323 0.00000 0.00000 -0.27520 0.00000 0.00000 0.00000 1.40943 0.00000 0.00000 1.40943 MAIN DIRECTIONS OF THE EFG 1.0000 0.2692 0.0000 -0.2692 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 15.1 :ETA003: ASYMM. ETA = 0.60948 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.72064E+00 :EFG004: EFG = -1.57071 *10**21 V / m**2 V20 TOT/SRF= 0.52318 0.16445 V22 TOT/SRF= 0.52710 0.29340 V22M TOT/SRF= -0.40326 0.05990 V21 TOT/SRF= 0.94225 0.55642 V21M TOT/SRF= 0.83432 -0.02483 0.22504 -0.40326 0.94225 1.45449 0.00000 0.00000 -0.40326 -0.82916 0.83432 0.00000 0.11622 0.00000 0.94225 0.83432 0.60412 0.00000 0.00000 -1.57071 MAIN DIRECTIONS OF THE EFG 0.6863 1.0000 0.5512 0.2442 -0.8493 1.0000 1.0000 -0.4790 -0.6224 :ANG004: ANGLE WITH OLD X-AXIS = 59.0 :ETA004: ASYMM. ETA = 0.85202 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.875973057 -4.585168061 -9.862201772 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 46.505358775 -35.722275057 -29.776961892 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 40.724806032 -15.485295740 -22.337379067 30.327494763 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1710330E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1710330E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5093117E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5093117E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9103944E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9103944E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8282846E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8282846E-03 :DEN : DENSITY INTEGRAL = -29861.84582556 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92993 -0.92993 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31647 -0.31647 :VZERO:v0,v0c,v0x -1.82497 -0.92993 -0.89504 v5,v5c,v5x -1.82497 -0.92993 -0.89504 :VZERY:v0,v0c,v0x -1.24427 -0.31647 -0.92780 v5,v5c,v5x -1.24427 -0.31647 -0.92780 :VZERX:v0,v0c,v0x -1.85886 -0.95806 -0.90080 v5,v5c,v5x -1.85886 -0.95806 -0.90080 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5340 E(BOTTOM)= -3.828 E(TOP)= -3.240 2 3 184 LOCAL ORBITAL :E1_0001: E( 1)= -1.7957 E(BOTTOM)= -2.237 E(TOP)= -1.355 1 2 178 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.191 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6810 E(BOTTOM)= -2.233 E(TOP)= -1.130 4 5 190 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3641 E(BOTTOM)= -1.201 E(TOP)= 0.473 3 4 192 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.369 E(TOP)= -200.000 2 -1 95 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6024 E(BOTTOM)= -1.531 E(TOP)= 0.326 1 2 192 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6020 E(BOTTOM)= -1.531 E(TOP)= 0.326 1 2 194 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4784350 -3.4781142 -3.4778215 -3.4775175 -1.7503632 :EIG00006: -1.7500214 -1.7456177 -1.7453126 -1.7418899 -1.7417476 :EIG00011: -1.7394303 -1.7372319 -1.7322731 -1.7295093 -1.7292078 :EIG00016: -1.7271442 -1.6491771 -1.6433764 -1.6414796 -1.6384445 :EIG00021: -0.7212358 -0.6778490 -0.6728630 -0.6588514 -0.6563121 :EIG00026: -0.6518027 -0.6361346 -0.6335278 -0.6207070 -0.6175465 :EIG00031: -0.6041705 -0.6031066 -0.4552644 -0.4538803 -0.4506741 :EIG00036: -0.4474526 -0.4355006 -0.4287682 -0.4267072 -0.4243604 :EIG00041: -0.4222943 -0.3953615 -0.3757673 -0.3736023 0.2634602 :EIG00046: 0.2656559 0.2756731 0.2875882 0.3222509 0.3230923 :EIG00051: 0.3263395 0.3528659 0.3548053 0.3586366 0.3622411 :EIG00056: 0.3651003 0.3750402 0.3802049 0.3862963 0.3914603 :EIG00061: 0.3953553 0.3983785 0.4078378 0.4255863 0.4465352 :EIG00066: 0.4499764 0.4545657 0.4675059 0.4724785 0.4752981 :EIG00071: 0.4919445 0.5042438 0.5083461 0.5115360 0.5168263 :EIG00076: 0.5214565 0.5331968 0.5431057 0.5473119 0.5514173 :EIG00081: 0.7672599 0.7730377 0.7782634 0.7941358 0.8537326 :EIG00086: 0.8610125 0.8764832 0.8821668 0.8914846 0.8924367 :EIG00091: 0.8949373 0.8960907 0.9027813 0.9038442 0.9078556 :EIG00096: 0.9134171 0.9148140 0.9181387 0.9206678 0.9234786 :EIG00101: 0.9238560 0.9255229 0.9259110 0.9270706 0.9289334 :EIG00106: 0.9323443 0.9340989 0.9348561 0.9357144 0.9376372 :EIG00111: 0.9382088 0.9384417 0.9409471 0.9433574 0.9440812 :EIG00116: 0.9449938 0.9468506 0.9473854 0.9489092 0.9533789 :EIG00121: 0.9595618 0.9698421 0.9762799 0.9792218 0.9835571 :EIG00126: 0.9955398 1.0001282 1.0046922 1.0130760 1.0271389 :EIG00131: 1.0640559 1.0736994 1.0794555 1.0860728 1.0902690 :EIG00136: 1.0979966 1.1129549 1.1203619 1.1405941 1.1713215 :EIG00141: 1.1775531 1.1823079 1.1869737 1.1892294 1.1952682 :EIG00146: 1.2028010 1.2156724 1.2202374 1.2231396 1.3628937 :EIG00151: 1.4360090 1.4372938 1.4956770 1.5274935 1.5668586 :EIG00156: 1.6604301 1.6662095 1.6942756 1.6993510 1.7003059 :EIG00161: 1.7090579 1.7145753 1.7308654 1.7578509 1.7785548 :EIG00166: 1.7850168 1.7887147 1.7921913 1.8030293 1.8292150 :EIG00171: 1.8410617 1.8639329 1.8750570 1.8886610 1.9169698 :EIG00176: 1.9352098 1.9517825 1.9581788 1.9693962 1.9931531 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.539298 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0716 5.9466 1.4755 0.0375 1.9811 1.9825 1.9830 0.2521 0.2833 0.4489 0.2941 0.1970 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9862 -3.4468 5.7803 -1.7225 0.0505 -0.5956 0.0056 -0.5867 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: 0.0854 0.3577 0.1663 0.3680 1.4250 0.6137 0.0319 0.4008 QXX QXY QYY QZZ UP TO R :VZZ001: -1.58392 1.63603 -1.04617 2.63009 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.686963 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9269 5.2201 0.3650 0.1673 1.7424 1.7388 1.7389 0.0630 0.0799 0.0666 0.0752 0.0802 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6354 4.9423 -0.4463 0.0141 -0.6053 0.0048 -0.6006 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: 0.0455 0.4507 0.2777 0.4561 0.3509 0.4345 0.1625 0.4700 QXX QXY QYY QZZ UP TO R :VZZ002: -3.57939 -9.52462 1.86578 1.71361 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.731134 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7054 4.0034 0.0170 0.0041 1.3402 1.3287 1.3345 0.0051 0.0024 0.0015 0.0031 0.0048 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: 1.6913 -0.6239 0.0429 -0.8055 0.0065 -1.2715 0.0018 -1.5313 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: 0.0141 0.3974 3.9605 0.4088 0.0105 0.6016 0.0022 0.5665 QXX QXY QYY QZZ UP TO R :VZZ003: -0.68797 0.11053 0.03574 0.65223 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.726754 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7047 4.0012 0.0159 0.0038 1.3355 1.3351 1.3305 0.0031 0.0026 0.0029 0.0040 0.0032 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6906 -0.6240 0.0398 -0.8183 0.0061 -1.2961 0.0017 -1.5583 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: 0.0141 0.3940 3.9613 0.4105 0.0097 0.5915 0.0021 0.5542 QXX QXY QYY QZZ UP TO R :VZZ004: 0.01779 -0.44666 -0.44412 0.42634 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 163.943372 :SUM : SUM OF EIGENVALUES = -75.281400994 :XSUM : SUM OF EIGENVALUES = -107.066652411 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.28298235426 Phidc= 5.38303874808 Eimp-TrlogGimp= 1.84741065424 Tr(Sigma*G)/2-Phidc= -4.10005639383 = 8.70288008342 sum_i Sigma_oo(i)*n(i)/2= 4.48690739205 *n/2= 4.6847940709 :EORB -1.20539445253 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.649762777 Ry :2S 001: 2S -38.340010772 Ry :2PP001: 2P* -31.808276084 Ry :2P 001: 2P -31.384210553 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 8.316038100 2.342403721 7.979325441 0.000000000 :1S 002: 1S -2844.606477229 Ry :2S 002: 2S -451.591242191 Ry :2PP002: 2P* -425.805520903 Ry :2P 002: 2P -395.440183580 Ry :3S 002: 3S -95.595355479 Ry :3PP002: 3P* -84.729428484 Ry :3P 002: 3P -78.810903314 Ry :3DD002: 3D* -59.789227126 Ry :3D 002: 3D -58.523053414 Ry :4S 002: 4S -18.300286715 Ry :4PP002: 4P* -14.303435451 Ry :4P 002: 4P -13.045613415 Ry :4DD002: 4D* -6.497072153 Ry :4D 002: 4D -6.278931429 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.318097693 12.035384927 24.524028446 0.000000000 :1S 003: 1S -36.456145438 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.672345647 6.611688799 7.762196012 -15.642582148 :1S 004: 1S -36.457390484 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838241 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.686659 0.000000 8473.905150 8571.591810 :RTO002: 2 491.046192 0.000000 537553.539397 538044.585589 :RTO003: 3 14.985143 0.000000 304.061022 319.046165 :RTO004: 4 14.978497 0.000000 304.062587 319.041083 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.2995823 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5392975 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6853449 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7311341 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7267544 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 411.93672 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.4608033 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5248765 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6854368 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7273597 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7235631 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0131853 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008329 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0041504 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0035066 :DIS : CHARGE DISTANCE ( 0.0131853 for atom 1 spin 1) 0.0050364 :BIG check (qbig,qrms,qtot) 0.440D-02 0.465D-02 0.504D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 8.947522776307349E-007 20 :PLANE: INTERSTITIAL TOTAL 56.02293 DISTAN 0.338D-01 % :CHARG: CLM CHARGE TOTAL 1.27475 DISTAN 0.186D+00 % :REDuction and DMIX in Broyd: 1.0892 0.2000 :INFO : Dynamic rescale 0.206D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 27 :INFO : Bounds 0.627D-01 0.200D+00 0.290D+01 0.627D-01 :DIRM : MEMORY 8/8 RESCALE 2.063 RED 1.052 PRED 0.059 NEXT 0.034 :INFO : DMIXM and Projections 0.627D-01 0.345D-01 :DIRP : |BROYD|= 0.113D-01 |PRATT|= 0.500D-02 ANGLE= 10.9 DEGREES :DIRB : |BROYD|= 0.284D-01 |PRATT|= 0.130D-01 ANGLE= 19.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.4490420 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5259047 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6858389 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7278539 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7240710 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.86139942 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 2.928 -2.243 -1.883 0.000 partial forces :FOR003: 3.ATOM 24.262 -23.687 -5.253 0.000 partial forces :FOR004: 4.ATOM 22.513 -8.874 -14.575 14.685 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.883 0.000 -2.243 partial forces :FCA003: 3.ATOM -5.253 0.000 -23.687 partial forces :FCA004: 4.ATOM -8.874 -14.575 14.685 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.882876331 0.000000000 -2.242764340 partial forces :FGL003: 3.ATOM -5.252933446 0.000000000 -23.686890130 partial forces :FGL004: 4.ATOM -8.873606941 -14.575183055 14.684912615 partial forces ------- LaTiO3.scf0 -------- --------- :ITE050: 50. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23786E+00 :EFG001: EFG = -2.09546 *10**21 V / m**2 V20 TOT/SRF= 1.46578 0.03406 V22 TOT/SRF= 0.05072 -0.00475 V22M TOT/SRF= 1.24719 0.00816 V21 TOT/SRF= -0.06441 0.00324 V21M TOT/SRF= -0.14582 -0.00881 -0.79555 1.24719 -0.06441 -2.09546 0.00000 0.00000 1.24719 -0.89699 -0.14582 0.00000 0.38534 0.00000 -0.06441 -0.14582 1.69254 0.00000 0.00000 1.71012 MAIN DIRECTIONS OF THE EFG -0.9583 1.0000 -0.0703 1.0000 0.9549 -0.0896 0.0222 0.1558 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 133.7 :ETA001: ASYMM. ETA = 0.63221 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26294E+00 :EFG002: EFG = -10.74485 *10**21 V / m**2 V20 TOT/SRF= 1.49046 0.00470 V22 TOT/SRF= -2.73089 -0.00893 V22M TOT/SRF= -9.49960 -0.03007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.59141 -9.49960 0.00000 -10.74485 0.00000 0.00000 -9.49960 1.87038 0.00000 0.00000 9.02382 0.00000 0.00000 0.00000 1.72104 0.00000 0.00000 1.72104 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7530 0.0000 0.7530 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.0 :ETA002: ASYMM. ETA = 0.67965 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71855E+00 :EFG003: EFG = 1.41862 *10**21 V / m**2 V20 TOT/SRF= 1.22856 0.64890 V22 TOT/SRF= -0.35094 0.10030 V22M TOT/SRF= 0.20979 0.06384 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.06025 0.20979 0.00000 -1.11817 0.00000 0.00000 0.20979 -0.35837 0.00000 0.00000 -0.30044 0.00000 0.00000 0.00000 1.41862 0.00000 0.00000 1.41862 MAIN DIRECTIONS OF THE EFG 1.0000 0.2761 0.0000 -0.2761 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 15.4 :ETA003: ASYMM. ETA = 0.57643 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.72040E+00 :EFG004: EFG = -1.56951 *10**21 V / m**2 V20 TOT/SRF= 0.52555 0.16370 V22 TOT/SRF= 0.53436 0.29398 V22M TOT/SRF= -0.40062 0.05978 V21 TOT/SRF= 0.94743 0.55644 V21M TOT/SRF= 0.82752 -0.02502 0.23094 -0.40062 0.94743 1.46086 0.00000 0.00000 -0.40062 -0.83779 0.82752 0.00000 0.10865 0.00000 0.94743 0.82752 0.60685 0.00000 0.00000 -1.56951 MAIN DIRECTIONS OF THE EFG 0.6924 1.0000 0.5482 0.2393 -0.8506 1.0000 1.0000 -0.4888 -0.6189 :ANG004: ANGLE WITH OLD X-AXIS = 58.7 :ETA004: ASYMM. ETA = 0.86155 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 7.591954459 -3.053484893 6.950827470 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 47.244763125 -36.180347433 -30.381739620 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 42.366754113 -15.808818661 -23.726850686 31.337831181 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1711819E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1711819E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5091304E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5091304E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9084786E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9084786E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8260170E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8260170E-03 :DEN : DENSITY INTEGRAL = -29861.89837531 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92925 -0.92925 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31635 -0.31635 :VZERO:v0,v0c,v0x -1.82427 -0.92925 -0.89502 v5,v5c,v5x -1.82427 -0.92925 -0.89502 :VZERY:v0,v0c,v0x -1.24395 -0.31635 -0.92760 v5,v5c,v5x -1.24395 -0.31635 -0.92760 :VZERX:v0,v0c,v0x -1.85858 -0.95808 -0.90050 v5,v5c,v5x -1.85858 -0.95808 -0.90050 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5336 E(BOTTOM)= -3.827 E(TOP)= -3.240 2 3 173 LOCAL ORBITAL :E1_0001: E( 1)= -1.7953 E(BOTTOM)= -2.236 E(TOP)= -1.354 1 2 176 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.191 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6812 E(BOTTOM)= -2.233 E(TOP)= -1.130 4 5 183 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3643 E(BOTTOM)= -1.201 E(TOP)= 0.473 3 4 194 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.369 E(TOP)= -200.000 2 -1 96 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6024 E(BOTTOM)= -1.531 E(TOP)= 0.327 1 2 195 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6021 E(BOTTOM)= -1.531 E(TOP)= 0.326 1 2 193 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4779971 -3.4776762 -3.4773833 -3.4770792 -1.7506110 :EIG00006: -1.7502775 -1.7458724 -1.7455633 -1.7414516 -1.7413859 :EIG00011: -1.7388800 -1.7368009 -1.7312998 -1.7284693 -1.7283415 :EIG00016: -1.7261422 -1.6493275 -1.6435096 -1.6416301 -1.6385938 :EIG00021: -0.7213375 -0.6779132 -0.6729345 -0.6589085 -0.6563653 :EIG00026: -0.6518504 -0.6362105 -0.6335819 -0.6207663 -0.6175883 :EIG00031: -0.6041985 -0.6031241 -0.4554330 -0.4540193 -0.4508373 :EIG00036: -0.4475988 -0.4356801 -0.4289478 -0.4268864 -0.4245284 :EIG00041: -0.4224263 -0.3954659 -0.3759123 -0.3737504 0.2633921 :EIG00046: 0.2655385 0.2756018 0.2875515 0.3222371 0.3230870 :EIG00051: 0.3263360 0.3527616 0.3546888 0.3584980 0.3622151 :EIG00056: 0.3650274 0.3750312 0.3801541 0.3862619 0.3913948 :EIG00061: 0.3953159 0.3983871 0.4077134 0.4255781 0.4465115 :EIG00066: 0.4499692 0.4545056 0.4674712 0.4724067 0.4752430 :EIG00071: 0.4919061 0.5041854 0.5083029 0.5114637 0.5167587 :EIG00076: 0.5213823 0.5331430 0.5430651 0.5472732 0.5513476 :EIG00081: 0.7675424 0.7730175 0.7783910 0.7943078 0.8537412 :EIG00086: 0.8613730 0.8767242 0.8821800 0.8915150 0.8924633 :EIG00091: 0.8949511 0.8961294 0.9027795 0.9037820 0.9077598 :EIG00096: 0.9133295 0.9147226 0.9180646 0.9205819 0.9233868 :EIG00101: 0.9237506 0.9254447 0.9258796 0.9269733 0.9288606 :EIG00106: 0.9322554 0.9340632 0.9347767 0.9356532 0.9375782 :EIG00111: 0.9381469 0.9383990 0.9408608 0.9432774 0.9440292 :EIG00116: 0.9449446 0.9468017 0.9475011 0.9488428 0.9536436 :EIG00121: 0.9594662 0.9699167 0.9764103 0.9792756 0.9837465 :EIG00126: 0.9956360 1.0000230 1.0045450 1.0131372 1.0269685 :EIG00131: 1.0639139 1.0735453 1.0796861 1.0858992 1.0901377 :EIG00136: 1.0978672 1.1129152 1.1203962 1.1405636 1.1711687 :EIG00141: 1.1773742 1.1824956 1.1871347 1.1891550 1.1954050 :EIG00146: 1.2027290 1.2155655 1.2201180 1.2229921 1.3627446 :EIG00151: 1.4358427 1.4371250 1.4955214 1.5273385 1.5667364 :EIG00156: 1.6602831 1.6660336 1.6941421 1.6992244 1.7002050 :EIG00161: 1.7089530 1.7144431 1.7306028 1.7577256 1.7784712 :EIG00166: 1.7848171 1.7885675 1.7921363 1.8029036 1.8290004 :EIG00171: 1.8410868 1.8638606 1.8749774 1.8885103 1.9168902 :EIG00176: 1.9350791 1.9516787 1.9580596 1.9691838 1.9930463 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.537529 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0716 5.9466 1.4737 0.0375 1.9811 1.9825 1.9831 0.2522 0.2827 0.4478 0.2940 0.1970 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9862 -3.4463 5.7803 -1.7221 0.0505 -0.5958 0.0056 -0.5868 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: 0.0854 0.3574 0.1663 0.3681 1.4232 0.6136 0.0319 0.4008 QXX QXY QYY QZZ UP TO R :VZZ001: -1.53077 1.61230 -1.03476 2.56553 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.687237 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9269 5.2201 0.3652 0.1673 1.7424 1.7388 1.7389 0.0630 0.0800 0.0666 0.0753 0.0803 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6356 4.9423 -0.4464 0.0141 -0.6053 0.0048 -0.6007 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: 0.0455 0.4505 0.2778 0.4561 0.3510 0.4345 0.1626 0.4700 QXX QXY QYY QZZ UP TO R :VZZ002: -3.57261 -9.52271 1.85259 1.72002 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.730760 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7054 4.0031 0.0170 0.0041 1.3401 1.3284 1.3346 0.0051 0.0024 0.0015 0.0032 0.0048 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: 1.6913 -0.6239 0.0429 -0.8057 0.0065 -1.2715 0.0018 -1.5311 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: 0.0141 0.3975 3.9602 0.4087 0.0105 0.6016 0.0022 0.5665 QXX QXY QYY QZZ UP TO R :VZZ003: -0.68495 0.11056 0.04512 0.63983 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.726548 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7047 4.0010 0.0159 0.0038 1.3355 1.3350 1.3305 0.0031 0.0026 0.0029 0.0040 0.0032 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6905 -0.6241 0.0398 -0.8185 0.0061 -1.2962 0.0017 -1.5582 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: 0.0141 0.3938 3.9612 0.4105 0.0097 0.5914 0.0021 0.5542 QXX QXY QYY QZZ UP TO R :VZZ004: 0.01890 -0.44902 -0.43861 0.41971 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 163.937266 :SUM : SUM OF EIGENVALUES = -75.282701691 :XSUM : SUM OF EIGENVALUES = -107.065714489 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.28298235426 Phidc= 5.38303874808 Eimp-TrlogGimp= 1.84741065424 Tr(Sigma*G)/2-Phidc= -4.10005639383 = 8.70288008342 sum_i Sigma_oo(i)*n(i)/2= 4.48690739205 *n/2= 4.6847940709 :EORB -1.20539445253 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.649043002 Ry :2S 001: 2S -38.339261277 Ry :2PP001: 2P* -31.807526933 Ry :2P 001: 2P -31.383461530 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 7.217249050 1.201939876 -7.116461508 0.000000000 :1S 002: 1S -2844.606224721 Ry :2S 002: 2S -451.591028431 Ry :2PP002: 2P* -425.805298266 Ry :2P 002: 2P -395.439964081 Ry :3S 002: 3S -95.595233375 Ry :3PP002: 3P* -84.729301654 Ry :3P 002: 3P -78.810781748 Ry :3DD002: 3D* -59.789091657 Ry :3D 002: 3D -58.522919725 Ry :4S 002: 4S -18.300293712 Ry :4PP002: 4P* -14.303446919 Ry :4P 002: 4P -13.045631565 Ry :4DD002: 4D* -6.497102398 Ry :4D 002: 4D -6.278963826 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.460954499 12.134513830 24.634479822 0.000000000 :1S 003: 1S -36.455928379 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 19.047388732 6.617815376 8.066868890 -15.935280464 :1S 004: 1S -36.457290744 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838221 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.681458 0.000000 8473.904961 8571.586418 :RTO002: 2 491.043980 0.000000 537553.511830 538044.555810 :RTO003: 3 14.983992 0.000000 304.060943 319.044935 :RTO004: 4 14.977569 0.000000 304.062561 319.040130 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3030187 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5375292 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6856189 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7307600 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7265482 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 411.93104 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.4490420 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5259047 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6858389 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7278539 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7240710 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0105275 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006385 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0031850 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0027979 :DIS : CHARGE DISTANCE ( 0.0105275 for atom 1 spin 1) 0.0039893 :BIG check (qbig,qrms,qtot) 0.351D-02 0.370D-02 0.399D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.897715356029371E-007 20 :PLANE: INTERSTITIAL TOTAL 55.99502 DISTAN 0.274D-01 % :CHARG: CLM CHARGE TOTAL 1.27479 DISTAN 0.151D+00 % :REDuction and DMIX in Broyd: 1.0913 0.2000 :INFO : Dynamic rescale 0.207D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 28 :INFO : Bounds 0.772D-01 0.200D+00 0.324D+01 0.772D-01 :DIRM : MEMORY 8/8 RESCALE 2.072 RED 0.812 PRED 0.034 NEXT 0.031 :INFO : DMIXM and Projections 0.772D-01 0.308D-01 :DIRP : |BROYD|= 0.113D-01 |PRATT|= 0.502D-02 ANGLE= 11.8 DEGREES :DIRB : |BROYD|= 0.279D-01 |PRATT|= 0.130D-01 ANGLE= 22.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.077 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.4393297 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5267875 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6861918 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7282564 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7244659 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.86554960 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1.859 -1.852 -0.166 0.000 partial forces :FOR003: 3.ATOM 24.723 -24.046 -5.747 0.000 partial forces :FOR004: 4.ATOM 23.811 -9.191 -15.660 15.403 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.166 0.000 -1.852 partial forces :FCA003: 3.ATOM -5.747 0.000 -24.046 partial forces :FCA004: 4.ATOM -9.191 -15.660 15.403 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 -0.165634038 0.000000000 -1.851545017 partial forces :FGL003: 3.ATOM -5.747259798 0.000000000 -24.045833603 partial forces :FGL004: 4.ATOM -9.191003285 -15.659981796 15.402550717 partial forces ------- LaTiO3.scf0 -------- --------- :ITE051: 51. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23774E+00 :EFG001: EFG = -2.20764 *10**21 V / m**2 V20 TOT/SRF= 1.58692 0.03696 V22 TOT/SRF= -0.00591 -0.00597 V22M TOT/SRF= 1.29116 0.00918 V21 TOT/SRF= -0.08036 0.00291 V21M TOT/SRF= -0.12626 -0.00845 -0.92212 1.29116 -0.08036 -2.20764 0.00000 0.00000 1.29116 -0.91030 -0.12626 0.00000 0.36045 0.00000 -0.08036 -0.12626 1.83242 0.00000 0.00000 1.84718 MAIN DIRECTIONS OF THE EFG 1.0000 0.9979 -0.0644 -0.9963 1.0000 -0.0760 -0.0112 0.1403 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 45.0 :ETA001: ASYMM. ETA = 0.67345 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26270E+00 :EFG002: EFG = -10.75828 *10**21 V / m**2 V20 TOT/SRF= 1.49566 0.00475 V22 TOT/SRF= -2.72346 -0.00871 V22M TOT/SRF= -9.51258 -0.03013 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.58698 -9.51258 0.00000 -10.75828 0.00000 0.00000 -9.51258 1.85994 0.00000 0.00000 9.03125 0.00000 0.00000 0.00000 1.72703 0.00000 0.00000 1.72703 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7539 0.0000 0.7539 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.0 :ETA002: ASYMM. ETA = 0.67894 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71836E+00 :EFG003: EFG = 1.41819 *10**21 V / m**2 V20 TOT/SRF= 1.22819 0.64903 V22 TOT/SRF= -0.33061 0.10095 V22M TOT/SRF= 0.20368 0.06372 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.03970 0.20368 0.00000 -1.09741 0.00000 0.00000 0.20368 -0.37848 0.00000 0.00000 -0.32078 0.00000 0.00000 0.00000 1.41819 0.00000 0.00000 1.41819 MAIN DIRECTIONS OF THE EFG 1.0000 0.2833 0.0000 -0.2833 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 15.8 :ETA003: ASYMM. ETA = 0.54762 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.72017E+00 :EFG004: EFG = -1.56363 *10**21 V / m**2 V20 TOT/SRF= 0.52481 0.16299 V22 TOT/SRF= 0.53793 0.29447 V22M TOT/SRF= -0.39841 0.05970 V21 TOT/SRF= 0.94546 0.55641 V21M TOT/SRF= 0.82071 -0.02522 0.23493 -0.39841 0.94546 1.45804 0.00000 0.00000 -0.39841 -0.84093 0.82071 0.00000 0.10560 0.00000 0.94546 0.82071 0.60600 0.00000 0.00000 -1.56363 MAIN DIRECTIONS OF THE EFG 0.6960 1.0000 0.5453 0.2364 -0.8502 1.0000 1.0000 -0.4950 -0.6159 :ANG004: ANGLE WITH OLD X-AXIS = 58.6 :ETA004: ASYMM. ETA = 0.86493 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 18.737132971 -2.642044567 18.549925943 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 47.978460593 -36.704708060 -30.898172876 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 43.563412450 -16.117550975 -24.710016852 32.053245110 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1712811E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1712811E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5088936E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5088936E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9075555E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9075555E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8248734E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8248734E-03 :DEN : DENSITY INTEGRAL = -29861.91640684 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92861 -0.92861 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31623 -0.31623 :VZERO:v0,v0c,v0x -1.82362 -0.92861 -0.89501 v5,v5c,v5x -1.82362 -0.92861 -0.89501 :VZERY:v0,v0c,v0x -1.24365 -0.31623 -0.92741 v5,v5c,v5x -1.24365 -0.31623 -0.92741 :VZERX:v0,v0c,v0x -1.85835 -0.95811 -0.90024 v5,v5c,v5x -1.85835 -0.95811 -0.90024 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5332 E(BOTTOM)= -3.827 E(TOP)= -3.239 2 3 178 LOCAL ORBITAL :E1_0001: E( 1)= -1.7950 E(BOTTOM)= -2.236 E(TOP)= -1.354 1 2 176 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.191 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6814 E(BOTTOM)= -2.233 E(TOP)= -1.130 4 5 183 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3645 E(BOTTOM)= -1.202 E(TOP)= 0.473 3 4 194 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.369 E(TOP)= -200.000 2 -1 99 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6024 E(BOTTOM)= -1.531 E(TOP)= 0.327 1 2 195 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6022 E(BOTTOM)= -1.531 E(TOP)= 0.326 1 2 194 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4776659 -3.4773449 -3.4770519 -3.4767477 -1.7509289 :EIG00006: -1.7506019 -1.7461986 -1.7458846 -1.7411296 -1.7411093 :EIG00011: -1.7384362 -1.7364727 -1.7304382 -1.7275839 -1.7275418 :EIG00016: -1.7252551 -1.6495002 -1.6436671 -1.6418030 -1.6387656 :EIG00021: -0.7214685 -0.6780094 -0.6730355 -0.6589966 -0.6564471 :EIG00026: -0.6519300 -0.6363219 -0.6336724 -0.6208622 -0.6176636 :EIG00031: -0.6042656 -0.6031780 -0.4556157 -0.4541783 -0.4510164 :EIG00036: -0.4477636 -0.4358727 -0.4291413 -0.4270790 -0.4247137 :EIG00041: -0.4225804 -0.3955979 -0.3760791 -0.3739188 0.2633006 :EIG00046: 0.2653979 0.2755050 0.2874882 0.3221960 0.3230487 :EIG00051: 0.3263036 0.3526309 0.3545453 0.3583359 0.3621570 :EIG00056: 0.3649248 0.3749900 0.3800687 0.3861936 0.3912978 :EIG00061: 0.3952462 0.3983640 0.4075603 0.4255404 0.4464566 :EIG00066: 0.4499331 0.4544165 0.4674046 0.4723079 0.4751525 :EIG00071: 0.4918359 0.5040935 0.5082254 0.5113554 0.5166573 :EIG00076: 0.5212725 0.5330497 0.5429880 0.5471991 0.5512460 :EIG00081: 0.7677595 0.7729457 0.7784677 0.7944216 0.8536930 :EIG00086: 0.8616629 0.8769040 0.8821274 0.8914886 0.8924402 :EIG00091: 0.8949053 0.8961170 0.9027387 0.9036849 0.9076236 :EIG00096: 0.9132029 0.9145882 0.9179454 0.9204524 0.9232541 :EIG00101: 0.9236056 0.9253201 0.9257984 0.9268357 0.9287445 :EIG00106: 0.9321218 0.9339806 0.9346548 0.9355484 0.9374721 :EIG00111: 0.9380345 0.9383075 0.9407319 0.9431550 0.9439285 :EIG00116: 0.9448485 0.9467032 0.9475602 0.9487314 0.9538436 :EIG00121: 0.9593427 0.9699400 0.9764819 0.9792781 0.9838649 :EIG00126: 0.9956871 0.9998931 1.0043820 1.0131392 1.0267851 :EIG00131: 1.0637556 1.0733697 1.0798382 1.0857138 1.0899838 :EIG00136: 1.0977119 1.1128470 1.1203989 1.1405053 1.1709997 :EIG00141: 1.1771819 1.1826179 1.1872372 1.1890390 1.1954841 :EIG00146: 1.2026282 1.2154343 1.2199762 1.2228253 1.3625798 :EIG00151: 1.4356599 1.4369416 1.4953449 1.5271677 1.5665968 :EIG00156: 1.6601190 1.6658450 1.6939918 1.6990775 1.7000829 :EIG00161: 1.7088249 1.7142976 1.7303326 1.7575724 1.7783519 :EIG00166: 1.7846006 1.7883980 1.7920525 1.8027516 1.8287699 :EIG00171: 1.8410869 1.8637617 1.8748698 1.8883349 1.9167890 :EIG00176: 1.9349358 1.9515590 1.9579255 1.9689733 1.9929269 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.536029 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0715 5.9466 1.4723 0.0375 1.9810 1.9825 1.9831 0.2523 0.2822 0.4469 0.2938 0.1971 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9862 -3.4460 5.7802 -1.7218 0.0505 -0.5960 0.0056 -0.5870 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: 0.0854 0.3571 0.1663 0.3681 1.4218 0.6136 0.0319 0.4007 QXX QXY QYY QZZ UP TO R :VZZ001: -1.47855 1.59085 -1.02555 2.50410 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.687364 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9269 5.2200 0.3653 0.1674 1.7424 1.7388 1.7388 0.0630 0.0800 0.0667 0.0753 0.0803 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6357 4.9423 -0.4466 0.0141 -0.6054 0.0048 -0.6008 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: 0.0455 0.4504 0.2778 0.4559 0.3512 0.4344 0.1626 0.4699 QXX QXY QYY QZZ UP TO R :VZZ002: -3.56554 -9.52159 1.84031 1.72524 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.730454 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7053 4.0028 0.0170 0.0041 1.3399 1.3283 1.3346 0.0051 0.0024 0.0015 0.0032 0.0048 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: 1.6912 -0.6239 0.0429 -0.8060 0.0065 -1.2715 0.0018 -1.5309 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: 0.0141 0.3973 3.9599 0.4087 0.0105 0.6017 0.0022 0.5665 QXX QXY QYY QZZ UP TO R :VZZ003: -0.68243 0.11048 0.05281 0.62963 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.726454 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7047 4.0009 0.0159 0.0038 1.3354 1.3349 1.3306 0.0031 0.0026 0.0029 0.0040 0.0032 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6905 -0.6242 0.0398 -0.8187 0.0061 -1.2963 0.0017 -1.5581 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: 0.0141 0.3936 3.9611 0.4104 0.0097 0.5914 0.0021 0.5542 QXX QXY QYY QZZ UP TO R :VZZ004: 0.02055 -0.45113 -0.43402 0.41347 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 163.932866 :SUM : SUM OF EIGENVALUES = -75.289593202 :XSUM : SUM OF EIGENVALUES = -107.074319972 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.28298235426 Phidc= 5.38303874808 Eimp-TrlogGimp= 1.84741065424 Tr(Sigma*G)/2-Phidc= -4.10005639383 = 8.70288008342 sum_i Sigma_oo(i)*n(i)/2= 4.48690739205 *n/2= 4.6847940709 :EORB -1.20539445253 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.648563141 Ry :2S 001: 2S -38.338722524 Ry :2PP001: 2P* -31.806992577 Ry :2P 001: 2P -31.382926991 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 17.520949628 1.002650914 -17.492237336 0.000000000 :1S 002: 1S -2844.606096548 Ry :2S 002: 2S -451.590930621 Ry :2PP002: 2P* -425.805193154 Ry :2P 002: 2P -395.439861523 Ry :3S 002: 3S -95.595211026 Ry :3PP002: 3P* -84.729275465 Ry :3P 002: 3P -78.810759764 Ry :3DD002: 3D* -59.789058318 Ry :3D 002: 3D -58.522887830 Ry :4S 002: 4S -18.300369649 Ry :4PP002: 4P* -14.303526061 Ry :4P 002: 4P -13.045715594 Ry :4DD002: 4D* -6.497194833 Ry :4D 002: 4D -6.279057801 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.527631498 12.154649974 24.698886208 0.000000000 :1S 003: 1S -36.455774243 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 19.243725567 6.589398551 8.222756977 -16.102393242 :1S 004: 1S -36.457295376 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838207 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.677459 0.000000 8473.905287 8571.582746 :RTO002: 2 491.033907 0.000000 537553.490483 538044.524390 :RTO003: 3 14.983203 0.000000 304.060872 319.044075 :RTO004: 4 14.977131 0.000000 304.062582 319.039713 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3057562 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5360293 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6857464 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7304537 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7264537 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 411.92630 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.4393297 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5267875 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6861918 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7282564 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7244659 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0083822 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008614 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0023797 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0023614 :DIS : CHARGE DISTANCE ( 0.0083822 for atom 1 spin 1) 0.0032692 :BIG check (qbig,qrms,qtot) 0.279D-02 0.296D-02 0.327D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.570271160605953E-007 20 :PLANE: INTERSTITIAL TOTAL 55.96762 DISTAN 0.214D-01 % :CHARG: CLM CHARGE TOTAL 1.27482 DISTAN 0.119D+00 % :REDuction and DMIX in Broyd: 1.0932 0.2000 :INFO : Dynamic rescale 0.208D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 29 :INFO : Bounds 0.982D-01 0.200D+00 0.207D+01 0.982D-01 :DIRM : MEMORY 8/8 RESCALE 2.080 RED 0.786 PRED 0.031 NEXT 0.048 :INFO : DMIXM and Projections 0.982D-01 0.483D-01 :DIRP : |BROYD|= 0.369D-02 |PRATT|= 0.499D-02 ANGLE= 14.9 DEGREES :DIRB : |BROYD|= 0.931D-02 |PRATT|= 0.130D-01 ANGLE= 23.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.4363077 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5270538 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6862975 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7283686 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7246016 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.86832809 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1.951 -1.639 1.058 0.000 partial forces :FOR003: 3.ATOM 25.321 -24.550 -6.199 0.000 partial forces :FOR004: 4.ATOM 24.840 -9.528 -16.487 15.951 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 1.058 0.000 -1.639 partial forces :FCA003: 3.ATOM -6.199 0.000 -24.550 partial forces :FCA004: 4.ATOM -9.528 -16.487 15.951 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 1.057688607 0.000000000 -1.639393653 partial forces :FGL003: 3.ATOM -6.199286668 0.000000000 -24.550058086 partial forces :FGL004: 4.ATOM -9.528152424 -16.487259875 15.950851868 partial forces ------- LaTiO3.scf0 -------- --------- :ITE052: 52. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23769E+00 :EFG001: EFG = -2.24636 *10**21 V / m**2 V20 TOT/SRF= 1.62884 0.03794 V22 TOT/SRF= -0.02535 -0.00640 V22M TOT/SRF= 1.30558 0.00950 V21 TOT/SRF= -0.08578 0.00280 V21M TOT/SRF= -0.11962 -0.00832 -0.96576 1.30558 -0.08578 -2.24636 0.00000 0.00000 1.30558 -0.91506 -0.11962 0.00000 0.35158 0.00000 -0.08578 -0.11962 1.88082 0.00000 0.00000 1.89478 MAIN DIRECTIONS OF THE EFG 1.0000 0.9824 -0.0627 -0.9814 1.0000 -0.0717 -0.0077 0.1333 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 44.5 :ETA001: ASYMM. ETA = 0.68698 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26263E+00 :EFG002: EFG = -10.76330 *10**21 V / m**2 V20 TOT/SRF= 1.49756 0.00477 V22 TOT/SRF= -2.72148 -0.00865 V22M TOT/SRF= -9.51722 -0.03016 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.58610 -9.51722 0.00000 -10.76330 0.00000 0.00000 -9.51722 1.85687 0.00000 0.00000 9.03407 0.00000 0.00000 0.00000 1.72923 0.00000 0.00000 1.72923 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7541 0.0000 0.7541 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.0 :ETA002: ASYMM. ETA = 0.67868 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71829E+00 :EFG003: EFG = 1.41903 *10**21 V / m**2 V20 TOT/SRF= 1.22892 0.64913 V22 TOT/SRF= -0.32361 0.10118 V22M TOT/SRF= 0.20162 0.06368 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.03313 0.20162 0.00000 -1.09080 0.00000 0.00000 0.20162 -0.38590 0.00000 0.00000 -0.32823 0.00000 0.00000 0.00000 1.41903 0.00000 0.00000 1.41903 MAIN DIRECTIONS OF THE EFG 1.0000 0.2860 0.0000 -0.2860 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 16.0 :ETA003: ASYMM. ETA = 0.53739 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.72010E+00 :EFG004: EFG = -1.56212 *10**21 V / m**2 V20 TOT/SRF= 0.52485 0.16277 V22 TOT/SRF= 0.53941 0.29465 V22M TOT/SRF= -0.39766 0.05967 V21 TOT/SRF= 0.94548 0.55644 V21M TOT/SRF= 0.81845 -0.02528 0.23638 -0.39766 0.94548 1.45795 0.00000 0.00000 -0.39766 -0.84243 0.81845 0.00000 0.10417 0.00000 0.94548 0.81845 0.60604 0.00000 0.00000 -1.56212 MAIN DIRECTIONS OF THE EFG 0.6974 1.0000 0.5443 0.2352 -0.8502 1.0000 1.0000 -0.4974 -0.6149 :ANG004: ANGLE WITH OLD X-AXIS = 58.5 :ETA004: ASYMM. ETA = 0.86663 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 22.617707609 -2.181222707 22.512284757 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 48.285207353 -36.947817786 -31.085688186 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 44.045279052 -16.261550479 -25.111363127 32.325965178 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1713197E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1713197E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5088066E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5088066E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9072117E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9072117E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8244561E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8244561E-03 :DEN : DENSITY INTEGRAL = -29861.92153113 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92840 -0.92840 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31620 -0.31620 :VZERO:v0,v0c,v0x -1.82342 -0.92840 -0.89502 v5,v5c,v5x -1.82342 -0.92840 -0.89502 :VZERY:v0,v0c,v0x -1.24355 -0.31620 -0.92735 v5,v5c,v5x -1.24355 -0.31620 -0.92735 :VZERX:v0,v0c,v0x -1.85829 -0.95813 -0.90016 v5,v5c,v5x -1.85829 -0.95813 -0.90016 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5331 E(BOTTOM)= -3.827 E(TOP)= -3.239 2 3 178 LOCAL ORBITAL :E1_0001: E( 1)= -1.7949 E(BOTTOM)= -2.236 E(TOP)= -1.354 1 2 176 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.191 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6814 E(BOTTOM)= -2.233 E(TOP)= -1.130 4 5 185 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3645 E(BOTTOM)= -1.202 E(TOP)= 0.473 3 4 193 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.369 E(TOP)= -200.000 2 -1 95 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6025 E(BOTTOM)= -1.531 E(TOP)= 0.327 1 2 194 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6022 E(BOTTOM)= -1.531 E(TOP)= 0.326 1 2 189 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4775658 -3.4772448 -3.4769517 -3.4766475 -1.7510501 :EIG00006: -1.7507250 -1.7463228 -1.7460072 -1.7410485 -1.7410068 :EIG00011: -1.7382963 -1.7363712 -1.7301591 -1.7273391 -1.7272405 :EIG00016: -1.7249680 -1.6495545 -1.6437166 -1.6418574 -1.6388196 :EIG00021: -0.7215057 -0.6780440 -0.6730739 -0.6590296 -0.6564843 :EIG00026: -0.6519592 -0.6363526 -0.6337009 -0.6208956 -0.6176971 :EIG00031: -0.6042868 -0.6032033 -0.4556719 -0.4542270 -0.4510727 :EIG00036: -0.4478150 -0.4359318 -0.4292027 -0.4271395 -0.4247729 :EIG00041: -0.4226295 -0.3956382 -0.3761311 -0.3739710 0.2632644 :EIG00046: 0.2653564 0.2754733 0.2874502 0.3221813 0.3230213 :EIG00051: 0.3262903 0.3525884 0.3544999 0.3582859 0.3621414 :EIG00056: 0.3648900 0.3749714 0.3800403 0.3861757 0.3912640 :EIG00061: 0.3952148 0.3983546 0.4075123 0.4255139 0.4464300 :EIG00066: 0.4499022 0.4543806 0.4673800 0.4722601 0.4751245 :EIG00071: 0.4918067 0.5040614 0.5081946 0.5113244 0.5166275 :EIG00076: 0.5212424 0.5330207 0.5429611 0.5471686 0.5512097 :EIG00081: 0.7678233 0.7729137 0.7784867 0.7944538 0.8536669 :EIG00086: 0.8617551 0.8769574 0.8821024 0.8914734 0.8924307 :EIG00091: 0.8948840 0.8961086 0.9027230 0.9036533 0.9075766 :EIG00096: 0.9131595 0.9145409 0.9179038 0.9204067 0.9232082 :EIG00101: 0.9235547 0.9252749 0.9257670 0.9267877 0.9287029 :EIG00106: 0.9320747 0.9339497 0.9346122 0.9355112 0.9374338 :EIG00111: 0.9379943 0.9382741 0.9406865 0.9431110 0.9438921 :EIG00116: 0.9448131 0.9466677 0.9475763 0.9486912 0.9539065 :EIG00121: 0.9593007 0.9699435 0.9764992 0.9792742 0.9838963 :EIG00126: 0.9957010 0.9998526 1.0043299 1.0131338 1.0267281 :EIG00131: 1.0637045 1.0733156 1.0798797 1.0856556 1.0899345 :EIG00136: 1.0976631 1.1128277 1.1204013 1.1404865 1.1709482 :EIG00141: 1.1771239 1.1826542 1.1872682 1.1890011 1.1955044 :EIG00146: 1.2025991 1.2153959 1.2199347 1.2227759 1.3625267 :EIG00151: 1.4356020 1.4368825 1.4952895 1.5271119 1.5665525 :EIG00156: 1.6600654 1.6657882 1.6939399 1.6990279 1.7000413 :EIG00161: 1.7087805 1.7142506 1.7302447 1.7575216 1.7783081 :EIG00166: 1.7845280 1.7883404 1.7920245 1.8026989 1.8286916 :EIG00171: 1.8410869 1.8637283 1.8748330 1.8882751 1.9167548 :EIG00176: 1.9348885 1.9515211 1.9578811 1.9689058 1.9928887 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.535584 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0715 5.9466 1.4719 0.0375 1.9810 1.9825 1.9831 0.2524 0.2820 0.4466 0.2938 0.1971 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9862 -3.4459 5.7802 -1.7218 0.0505 -0.5960 0.0056 -0.5870 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: 0.0854 0.3570 0.1663 0.3680 1.4214 0.6136 0.0319 0.4006 QXX QXY QYY QZZ UP TO R :VZZ001: -1.46106 1.58396 -1.02202 2.48307 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.687373 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9269 5.2200 0.3653 0.1674 1.7424 1.7388 1.7388 0.0631 0.0800 0.0667 0.0753 0.0803 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6358 4.9422 -0.4467 0.0141 -0.6054 0.0048 -0.6008 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: 0.0455 0.4504 0.2778 0.4559 0.3512 0.4344 0.1627 0.4699 QXX QXY QYY QZZ UP TO R :VZZ002: -3.56278 -9.52105 1.83643 1.72635 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.730428 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7053 4.0028 0.0170 0.0041 1.3399 1.3282 1.3346 0.0051 0.0024 0.0015 0.0032 0.0048 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: 1.6912 -0.6240 0.0429 -0.8061 0.0065 -1.2715 0.0018 -1.5309 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: 0.0141 0.3972 3.9599 0.4086 0.0105 0.6016 0.0022 0.5664 QXX QXY QYY QZZ UP TO R :VZZ003: -0.68180 0.11047 0.05517 0.62663 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.726429 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7047 4.0008 0.0159 0.0038 1.3354 1.3348 1.3306 0.0031 0.0026 0.0029 0.0040 0.0032 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6905 -0.6242 0.0398 -0.8187 0.0061 -1.2963 0.0017 -1.5581 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: 0.0142 0.3935 3.9610 0.4103 0.0097 0.5914 0.0021 0.5542 QXX QXY QYY QZZ UP TO R :VZZ004: 0.02112 -0.45181 -0.43249 0.41137 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 163.931576 :SUM : SUM OF EIGENVALUES = -75.292228893 :XSUM : SUM OF EIGENVALUES = -107.077897420 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.28298235426 Phidc= 5.38303874808 Eimp-TrlogGimp= 1.84741065424 Tr(Sigma*G)/2-Phidc= -4.10005639383 = 8.70288008342 sum_i Sigma_oo(i)*n(i)/2= 4.48690739205 *n/2= 4.6847940709 :EORB -1.20539445253 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.648381012 Ry :2S 001: 2S -38.338533122 Ry :2PP001: 2P* -31.806802975 Ry :2P 001: 2P -31.382737449 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 21.021541486 0.658164508 -21.011235707 0.000000000 :1S 002: 1S -2844.606043713 Ry :2S 002: 2S -451.590893592 Ry :2PP002: 2P* -425.805152466 Ry :2P 002: 2P -395.439822119 Ry :3S 002: 3S -95.595208728 Ry :3PP002: 3P* -84.729271443 Ry :3P 002: 3P -78.810757531 Ry :3DD002: 3D* -59.789051144 Ry :3D 002: 3D -58.522881290 Ry :4S 002: 4S -18.300402524 Ry :4PP002: 4P* -14.303559721 Ry :4P 002: 4P -13.045750632 Ry :4DD002: 4D* -6.497231869 Ry :4D 002: 4D -6.279095250 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.560301505 12.176014659 24.724782831 0.000000000 :1S 003: 1S -36.455779867 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 19.321632482 6.589563352 8.288978077 -16.161558681 :1S 004: 1S -36.457293331 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838203 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.676021 0.000000 8473.905191 8571.581212 :RTO002: 2 491.026381 0.000000 537553.482126 538044.508507 :RTO003: 3 14.983139 0.000000 304.060892 319.044031 :RTO004: 4 14.977201 0.000000 304.062602 319.039802 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3065424 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5355843 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6857546 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7304281 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7264294 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 411.92505 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.4363077 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5270538 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6862975 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7283686 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7246016 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0076959 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009977 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0022541 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0022260 :DIS : CHARGE DISTANCE ( 0.0076959 for atom 1 spin 1) 0.0030800 :BIG check (qbig,qrms,qtot) 0.257D-02 0.274D-02 0.308D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.959504595806432E-007 20 :PLANE: INTERSTITIAL TOTAL 55.95904 DISTAN 0.194D-01 % :CHARG: CLM CHARGE TOTAL 1.27483 DISTAN 0.108D+00 % :REDuction and DMIX in Broyd: 1.0938 0.2000 :INFO : Dynamic rescale 0.218D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 30 :INFO : Bounds 0.108D+00 0.200D+00 0.701D+00 0.108D+00 :DIRM : MEMORY 8/8 RESCALE 2.178 RED 0.912 PRED 0.048 NEXT 0.143 :INFO : DMIXM and Projections 0.108D+00 0.143D+00 :DIRP : |BROYD|= 0.370D-01 |PRATT|= 0.522D-02 ANGLE= 14.8 DEGREES :DIRB : |BROYD|= 0.907D-01 |PRATT|= 0.131D-01 ANGLE= 22.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.108 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.4071279 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5298651 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6871362 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7295139 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7258514 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.86912994 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 2.138 -1.523 1.501 0.000 partial forces :FOR003: 3.ATOM 25.575 -24.772 -6.361 0.000 partial forces :FOR004: 4.ATOM 25.255 -9.672 -16.822 16.164 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 1.501 0.000 -1.523 partial forces :FCA003: 3.ATOM -6.361 0.000 -24.772 partial forces :FCA004: 4.ATOM -9.672 -16.822 16.164 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 1.501049050 0.000000000 -1.523058199 partial forces :FGL003: 3.ATOM -6.360905355 0.000000000 -24.771803127 partial forces :FGL004: 4.ATOM -9.671987127 -16.822385050 16.164406497 partial forces ------- LaTiO3.scf0 -------- --------- :ITE053: 53. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23741E+00 :EFG001: EFG = -2.63405 *10**21 V / m**2 V20 TOT/SRF= 2.01509 0.04725 V22 TOT/SRF= -0.18794 -0.01003 V22M TOT/SRF= 1.45818 0.01312 V21 TOT/SRF= -0.12638 0.00194 V21M TOT/SRF= -0.07659 -0.00756 -1.35136 1.45818 -0.12638 -2.63405 0.00000 0.00000 1.45818 -0.97547 -0.07659 0.00000 0.29704 0.00000 -0.12638 -0.07659 2.32682 0.00000 0.00000 2.33701 MAIN DIRECTIONS OF THE EFG 1.0000 0.8775 -0.0526 -0.8786 1.0000 -0.0463 0.0119 0.0924 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 41.3 :ETA001: ASYMM. ETA = 0.77446 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26187E+00 :EFG002: EFG = -10.80240 *10**21 V / m**2 V20 TOT/SRF= 1.51718 0.00497 V22 TOT/SRF= -2.69025 -0.00802 V22M TOT/SRF= -9.55495 -0.03038 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.56620 -9.55495 0.00000 -10.80240 0.00000 0.00000 -9.55495 1.81431 0.00000 0.00000 9.05051 0.00000 0.00000 0.00000 1.75189 0.00000 0.00000 1.75189 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7573 0.0000 0.7573 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.1 :ETA002: ASYMM. ETA = 0.67565 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71779E+00 :EFG003: EFG = 1.41001 *10**21 V / m**2 V20 TOT/SRF= 1.22111 0.64927 V22 TOT/SRF= -0.25745 0.10328 V22M TOT/SRF= 0.18262 0.06325 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.96245 0.18262 0.00000 -1.02065 0.00000 0.00000 0.18262 -0.44756 0.00000 0.00000 -0.38936 0.00000 0.00000 0.00000 1.41001 0.00000 0.00000 1.41001 MAIN DIRECTIONS OF THE EFG 1.0000 0.3187 0.0000 -0.3187 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 17.7 :ETA003: ASYMM. ETA = 0.44772 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71939E+00 :EFG004: EFG = -1.53848 *10**21 V / m**2 V20 TOT/SRF= 0.51979 0.16064 V22 TOT/SRF= 0.54995 0.29624 V22M TOT/SRF= -0.38954 0.05941 V21 TOT/SRF= 0.93133 0.55631 V21M TOT/SRF= 0.79618 -0.02601 0.24985 -0.38954 0.93133 1.44041 0.00000 0.00000 -0.38954 -0.85005 0.79618 0.00000 0.09807 0.00000 0.93133 0.79618 0.60020 0.00000 0.00000 -1.53848 MAIN DIRECTIONS OF THE EFG 0.7079 1.0000 0.5325 0.2272 -0.8443 1.0000 1.0000 -0.5161 -0.6041 :ANG004: ANGLE WITH OLD X-AXIS = 58.0 :ETA004: ASYMM. ETA = 0.87251 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 48.654254889 -1.081568493 48.642231943 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.928512874 -39.422240428 -32.242834602 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 47.808864314 -17.424818671 -28.107493537 34.525816548 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1717841E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1717841E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5081898E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5081898E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9060098E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9060098E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8216454E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8216454E-03 :DEN : DENSITY INTEGRAL = -29861.95665493 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92643 -0.92643 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31588 -0.31588 :VZERO:v0,v0c,v0x -1.82145 -0.92643 -0.89502 v5,v5c,v5x -1.82145 -0.92643 -0.89502 :VZERY:v0,v0c,v0x -1.24263 -0.31588 -0.92675 v5,v5c,v5x -1.24263 -0.31588 -0.92675 :VZERX:v0,v0c,v0x -1.85763 -0.95830 -0.89933 v5,v5c,v5x -1.85763 -0.95830 -0.89933 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5319 E(BOTTOM)= -3.826 E(TOP)= -3.238 2 3 180 LOCAL ORBITAL :E1_0001: E( 1)= -1.7938 E(BOTTOM)= -2.235 E(TOP)= -1.353 1 2 183 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.192 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6821 E(BOTTOM)= -2.234 E(TOP)= -1.131 4 5 185 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3652 E(BOTTOM)= -1.202 E(TOP)= 0.472 3 4 189 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.368 E(TOP)= -200.000 2 -1 97 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6025 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 195 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6024 E(BOTTOM)= -1.531 E(TOP)= 0.326 1 2 193 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4762999 -3.4759786 -3.4756850 -3.4753806 -1.7519317 :EIG00006: -1.7516149 -1.7472241 -1.7468963 -1.7399864 -1.7397976 :EIG00011: -1.7368319 -1.7351778 -1.7270842 -1.7245042 -1.7240532 :EIG00016: -1.7218272 -1.6501929 -1.6442981 -1.6424993 -1.6394584 :EIG00021: -0.7218518 -0.6782664 -0.6733219 -0.6592367 -0.6566738 :EIG00026: -0.6521385 -0.6366212 -0.6338990 -0.6211171 -0.6178488 :EIG00031: -0.6044002 -0.6032815 -0.4562948 -0.4547755 -0.4516933 :EIG00036: -0.4483956 -0.4366098 -0.4298634 -0.4277976 -0.4254134 :EIG00041: -0.4231604 -0.3960811 -0.3766838 -0.3745321 0.2630759 :EIG00046: 0.2649678 0.2752872 0.2873674 0.3221449 0.3230238 :EIG00051: 0.3262903 0.3522544 0.3541176 0.3578693 0.3620312 :EIG00056: 0.3646481 0.3749189 0.3798663 0.3860514 0.3910338 :EIG00061: 0.3950968 0.3983734 0.4071104 0.4254679 0.4463385 :EIG00066: 0.4498924 0.4541736 0.4672470 0.4720052 0.4749293 :EIG00071: 0.4916552 0.5038498 0.5080242 0.5110729 0.5164080 :EIG00076: 0.5209888 0.5328065 0.5428018 0.5470364 0.5509852 :EIG00081: 0.7686186 0.7728682 0.7788153 0.7949298 0.8536186 :EIG00086: 0.8627465 0.8775796 0.8820488 0.8914232 0.8922631 :EIG00091: 0.8947757 0.8960341 0.9025136 0.9033233 0.9069992 :EIG00096: 0.9126359 0.9140104 0.9173731 0.9198289 0.9226360 :EIG00101: 0.9229337 0.9247229 0.9254368 0.9262475 0.9281788 :EIG00106: 0.9315057 0.9335623 0.9340819 0.9350623 0.9369497 :EIG00111: 0.9374753 0.9378676 0.9401255 0.9426051 0.9434380 :EIG00116: 0.9443644 0.9462010 0.9477441 0.9482231 0.9545662 :EIG00121: 0.9588483 0.9700384 0.9768152 0.9793323 0.9844116 :EIG00126: 0.9959621 0.9994244 1.0038621 1.0132793 1.0261371 :EIG00131: 1.0632238 1.0727675 1.0805526 1.0850624 1.0894963 :EIG00136: 1.0972018 1.1126642 1.1204667 1.1403222 1.1703946 :EIG00141: 1.1764940 1.1831635 1.1876985 1.1886359 1.1959655 :EIG00146: 1.2023251 1.2149898 1.2194981 1.2222478 1.3620482 :EIG00151: 1.4350414 1.4363339 1.4947546 1.5266133 1.5661509 :EIG00156: 1.6595786 1.6652182 1.6935010 1.6986231 1.6997126 :EIG00161: 1.7084265 1.7138311 1.7294134 1.7570892 1.7780178 :EIG00166: 1.7838899 1.7878937 1.7918166 1.8023053 1.8280216 :EIG00171: 1.8411476 1.8634547 1.8745290 1.8877530 1.9165028 :EIG00176: 1.9345057 1.9511940 1.9575242 1.9682860 1.9925664 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.530076 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0715 5.9463 1.4667 0.0375 1.9809 1.9824 1.9831 0.2526 0.2803 0.4432 0.2933 0.1973 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9861 -3.4446 5.7799 -1.7206 0.0505 -0.5967 0.0056 -0.5875 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: 0.0853 0.3572 0.1664 0.3678 1.4162 0.6133 0.0319 0.4004 QXX QXY QYY QZZ UP TO R :VZZ001: -1.29680 1.50851 -0.98531 2.28211 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.688550 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9269 5.2201 0.3659 0.1678 1.7424 1.7389 1.7389 0.0632 0.0801 0.0668 0.0755 0.0803 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6364 4.9424 -0.4473 0.0142 -0.6056 0.0048 -0.6009 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: 0.0455 0.4501 0.2777 0.4557 0.3517 0.4342 0.1631 0.4699 QXX QXY QYY QZZ UP TO R :VZZ002: -3.53752 -9.51975 1.79718 1.74034 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.729459 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7053 4.0019 0.0170 0.0041 1.3395 1.3276 1.3348 0.0051 0.0024 0.0015 0.0032 0.0048 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: 1.6912 -0.6240 0.0428 -0.8069 0.0065 -1.2714 0.0018 -1.5303 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: 0.0141 0.3969 3.9590 0.4086 0.0105 0.6016 0.0022 0.5663 QXX QXY QYY QZZ UP TO R :VZZ003: -0.67297 0.11030 0.08276 0.59021 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.725844 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7046 4.0003 0.0159 0.0038 1.3352 1.3345 1.3306 0.0031 0.0026 0.0029 0.0041 0.0032 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6904 -0.6244 0.0398 -0.8195 0.0061 -1.2965 0.0017 -1.5577 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: 0.0142 0.3935 3.9605 0.4101 0.0097 0.5914 0.0021 0.5540 QXX QXY QYY QZZ UP TO R :VZZ004: 0.02572 -0.45941 -0.41629 0.39057 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 163.914369 :SUM : SUM OF EIGENVALUES = -75.303078977 :XSUM : SUM OF EIGENVALUES = -107.084434145 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.28298235426 Phidc= 5.38303874808 Eimp-TrlogGimp= 1.84741065424 Tr(Sigma*G)/2-Phidc= -4.10005639383 = 8.70288008342 sum_i Sigma_oo(i)*n(i)/2= 4.48690739205 *n/2= 4.6847940709 :EORB -1.20539445253 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.646216856 Ry :2S 001: 2S -38.336370458 Ry :2PP001: 2P* -31.804630473 Ry :2P 001: 2P -31.380566061 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 44.285143631 0.033187412 -44.285131196 0.000000000 :1S 002: 1S -2844.606046630 Ry :2S 002: 2S -451.590990099 Ry :2PP002: 2P* -425.805227161 Ry :2P 002: 2P -395.439904461 Ry :3S 002: 3S -95.595514038 Ry :3PP002: 3P* -84.729566381 Ry :3P 002: 3P -78.811063234 Ry :3DD002: 3D* -59.789327014 Ry :3D 002: 3D -58.523160972 Ry :4S 002: 4S -18.300918564 Ry :4PP002: 4P* -14.304080111 Ry :4P 002: 4P -13.046278921 Ry :4DD002: 4D* -6.497771404 Ry :4D 002: 4D -6.279637172 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.735399191 12.390242006 24.813993458 0.000000000 :1S 003: 1S -36.455205925 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 19.906197046 6.540131289 8.742871362 -16.644685756 :1S 004: 1S -36.457011971 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838182 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.661518 0.000000 8473.903303 8571.564821 :RTO002: 2 491.040129 0.000000 537553.432764 538044.472894 :RTO003: 3 14.980920 0.000000 304.060596 319.041516 :RTO004: 4 14.974859 0.000000 304.062401 319.037259 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3155465 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5300756 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6869321 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7294590 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7258440 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 411.90816 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.4071279 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5298651 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6871362 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7295139 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7258514 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004494 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017684 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002852 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003844 :DIS : CHARGE DISTANCE ( 0.0017684 for atom 2 spin 1) 0.0006544 :BIG check (qbig,qrms,qtot) 0.589D-03 0.609D-03 0.654D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.154032857968126E-009 20 :PLANE: INTERSTITIAL TOTAL 55.87851 DISTAN 0.281D-02 % :CHARG: CLM CHARGE TOTAL 1.27493 DISTAN 0.119D-01 % :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.217D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 31 :INFO : Bounds 0.215D+00 0.200D+00 0.111D+00 0.111D+00 :DIRM : MEMORY 8/8 RESCALE 2.165 RED 0.115 PRED 0.143 NEXT 0.902 :INFO : DMIXM and Projections 0.111D+00 0.902D+00 :DIRP : |BROYD|= 0.250D-02 |PRATT|= 0.769D-03 ANGLE= 54.9 DEGREES :DIRB : |BROYD|= 0.416D-02 |PRATT|= 0.155D-02 ANGLE= 52.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.111 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.4095551 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5297576 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6869859 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7293953 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7257362 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.88118644 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 4.481 -1.048 4.357 0.000 partial forces :FOR003: 3.ATOM 28.034 -27.032 -7.429 0.000 partial forces :FOR004: 4.ATOM 28.517 -10.885 -19.365 17.881 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 4.357 0.000 -1.048 partial forces :FCA003: 3.ATOM -7.429 0.000 -27.032 partial forces :FCA004: 4.ATOM -10.885 -19.365 17.881 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 4.357100747 0.000000000 -1.048381081 partial forces :FGL003: 3.ATOM -7.428841144 0.000000000 -27.031998422 partial forces :FGL004: 4.ATOM -10.884687382 -19.364622175 17.881130792 partial forces ------- LaTiO3.scf0 -------- --------- :ITE054: 54. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23753E+00 :EFG001: EFG = -2.63249 *10**21 V / m**2 V20 TOT/SRF= 2.00666 0.04714 V22 TOT/SRF= -0.17963 -0.00995 V22M TOT/SRF= 1.46269 0.01332 V21 TOT/SRF= -0.12248 0.00199 V21M TOT/SRF= -0.08383 -0.00770 -1.33817 1.46269 -0.12248 -2.63249 0.00000 0.00000 1.46269 -0.97892 -0.08383 0.00000 0.30484 0.00000 -0.12248 -0.08383 2.31709 0.00000 0.00000 2.32765 MAIN DIRECTIONS OF THE EFG 1.0000 0.8831 -0.0529 -0.8841 1.0000 -0.0487 0.0098 0.0954 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 41.5 :ETA001: ASYMM. ETA = 0.76840 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26189E+00 :EFG002: EFG = -10.79360 *10**21 V / m**2 V20 TOT/SRF= 1.51565 0.00497 V22 TOT/SRF= -2.68374 -0.00804 V22M TOT/SRF= -9.54856 -0.03037 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.55880 -9.54856 0.00000 -10.79360 0.00000 0.00000 -9.54856 1.80868 0.00000 0.00000 9.04348 0.00000 0.00000 0.00000 1.75012 0.00000 0.00000 1.75012 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7577 0.0000 0.7577 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.2 :ETA002: ASYMM. ETA = 0.67571 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71789E+00 :EFG003: EFG = 1.40275 *10**21 V / m**2 V20 TOT/SRF= 1.21482 0.64894 V22 TOT/SRF= -0.25779 0.10327 V22M TOT/SRF= 0.18258 0.06318 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.95917 0.18258 0.00000 -1.01727 0.00000 0.00000 0.18258 -0.44358 0.00000 0.00000 -0.38548 0.00000 0.00000 0.00000 1.40275 0.00000 0.00000 1.40275 MAIN DIRECTIONS OF THE EFG 1.0000 0.3182 0.0000 -0.3182 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 17.7 :ETA003: ASYMM. ETA = 0.45040 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71944E+00 :EFG004: EFG = -1.53423 *10**21 V / m**2 V20 TOT/SRF= 0.51645 0.16067 V22 TOT/SRF= 0.54693 0.29612 V22M TOT/SRF= -0.38933 0.05941 V21 TOT/SRF= 0.92483 0.55611 V21M TOT/SRF= 0.79671 -0.02612 0.24876 -0.38933 0.92483 1.43202 0.00000 0.00000 -0.38933 -0.84511 0.79671 0.00000 0.10221 0.00000 0.92483 0.79671 0.59634 0.00000 0.00000 -1.53423 MAIN DIRECTIONS OF THE EFG 0.7062 1.0000 0.5321 0.2291 -0.8425 1.0000 1.0000 -0.5132 -0.6049 :ANG004: ANGLE WITH OLD X-AXIS = 58.1 :ETA004: ASYMM. ETA = 0.86676 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 38.451406680 -2.967143062 38.336754398 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.801346136 -39.725305597 -31.665073258 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 47.222912128 -17.330509030 -27.509444756 34.247442763 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1718031E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1718031E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5083042E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5083042E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9068385E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9068385E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8223816E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8223816E-03 :DEN : DENSITY INTEGRAL = -29861.92931141 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92652 -0.92652 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31591 -0.31591 :VZERO:v0,v0c,v0x -1.82157 -0.92652 -0.89504 v5,v5c,v5x -1.82157 -0.92652 -0.89504 :VZERY:v0,v0c,v0x -1.24269 -0.31591 -0.92678 v5,v5c,v5x -1.24269 -0.31591 -0.92678 :VZERX:v0,v0c,v0x -1.85773 -0.95837 -0.89936 v5,v5c,v5x -1.85773 -0.95837 -0.89936 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5318 E(BOTTOM)= -3.826 E(TOP)= -3.238 2 3 180 LOCAL ORBITAL :E1_0001: E( 1)= -1.7937 E(BOTTOM)= -2.235 E(TOP)= -1.352 1 2 172 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.192 E(TOP)= -200.000 0 -1 103 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6821 E(BOTTOM)= -2.234 E(TOP)= -1.131 4 5 183 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3652 E(BOTTOM)= -1.202 E(TOP)= 0.472 3 4 193 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.368 E(TOP)= -200.000 2 -1 95 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6024 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 194 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6024 E(BOTTOM)= -1.531 E(TOP)= 0.326 1 2 191 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4762603 -3.4759391 -3.4756455 -3.4753410 -1.7518694 :EIG00006: -1.7515524 -1.7471597 -1.7468332 -1.7399541 -1.7397791 :EIG00011: -1.7368209 -1.7351568 -1.7270291 -1.7244407 -1.7240114 :EIG00016: -1.7217735 -1.6502094 -1.6443139 -1.6425167 -1.6394761 :EIG00021: -0.7218121 -0.6782154 -0.6732724 -0.6591893 -0.6566218 :EIG00026: -0.6520913 -0.6365789 -0.6338527 -0.6210706 -0.6177961 :EIG00031: -0.6043504 -0.6032284 -0.4562886 -0.4547738 -0.4516904 :EIG00036: -0.4483965 -0.4366150 -0.4298595 -0.4277931 -0.4254145 :EIG00041: -0.4231602 -0.3960737 -0.3766745 -0.3745235 0.2631512 :EIG00046: 0.2650133 0.2753532 0.2874506 0.3222087 0.3231039 :EIG00051: 0.3263579 0.3523059 0.3541682 0.3579195 0.3620751 :EIG00056: 0.3646944 0.3749658 0.3799151 0.3860973 0.3910800 :EIG00061: 0.3951623 0.3984296 0.4071564 0.4255214 0.4463894 :EIG00066: 0.4499702 0.4542224 0.4672924 0.4720528 0.4749747 :EIG00071: 0.4916979 0.5038926 0.5080654 0.5111190 0.5164632 :EIG00076: 0.5210347 0.5328443 0.5428483 0.5470954 0.5510426 :EIG00081: 0.7686832 0.7729335 0.7788571 0.7949626 0.8536656 :EIG00086: 0.8627650 0.8776113 0.8820856 0.8914423 0.8922412 :EIG00091: 0.8947862 0.8960274 0.9024969 0.9033072 0.9069539 :EIG00096: 0.9125985 0.9139801 0.9173212 0.9197753 0.9225882 :EIG00101: 0.9228832 0.9246807 0.9254117 0.9262107 0.9281298 :EIG00106: 0.9314568 0.9335260 0.9340389 0.9350213 0.9369020 :EIG00111: 0.9374192 0.9378239 0.9400781 0.9425718 0.9433932 :EIG00116: 0.9443195 0.9461443 0.9477265 0.9481820 0.9545618 :EIG00121: 0.9588410 0.9700367 0.9768508 0.9793597 0.9844532 :EIG00126: 0.9959948 0.9994339 1.0038939 1.0133156 1.0261523 :EIG00131: 1.0632563 1.0727873 1.0806061 1.0850834 1.0895294 :EIG00136: 1.0972284 1.1126861 1.1204947 1.1403407 1.1704085 :EIG00141: 1.1765057 1.1832045 1.1877345 1.1886658 1.1960129 :EIG00146: 1.2023477 1.2150069 1.2195150 1.2222626 1.3620917 :EIG00151: 1.4350690 1.4363729 1.4947813 1.5266587 1.5661921 :EIG00156: 1.6596136 1.6652510 1.6935446 1.6986755 1.6997631 :EIG00161: 1.7084748 1.7138739 1.7294545 1.7571318 1.7780835 :EIG00166: 1.7839495 1.7879541 1.7918595 1.8023688 1.8280841 :EIG00171: 1.8412004 1.8634855 1.8745582 1.8877850 1.9165629 :EIG00176: 1.9345669 1.9512369 1.9575854 1.9683414 1.9926189 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.547649 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0715 5.9464 1.4841 0.0375 1.9809 1.9824 1.9831 0.2530 0.2802 0.4604 0.2928 0.1978 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9861 -3.4446 5.7800 -1.7206 0.0505 -0.5966 0.0056 -0.5875 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: 0.0854 0.3595 0.1664 0.3681 1.4336 0.6171 0.0319 0.4001 QXX QXY QYY QZZ UP TO R :VZZ001: -1.42155 1.66018 -1.10813 2.52968 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.687720 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9269 5.2202 0.3659 0.1669 1.7424 1.7389 1.7389 0.0633 0.0800 0.0670 0.0754 0.0802 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6364 4.9424 -0.4473 0.0142 -0.6055 0.0048 -0.6009 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: 0.0455 0.4502 0.2778 0.4556 0.3518 0.4341 0.1622 0.4673 QXX QXY QYY QZZ UP TO R :VZZ002: -3.53355 -9.54629 1.79057 1.74298 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.731884 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7053 4.0042 0.0170 0.0041 1.3402 1.3292 1.3348 0.0051 0.0024 0.0015 0.0031 0.0049 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: 1.6912 -0.6239 0.0428 -0.8069 0.0065 -1.2715 0.0018 -1.5302 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: 0.0141 0.3969 3.9613 0.4084 0.0105 0.6036 0.0023 0.5713 QXX QXY QYY QZZ UP TO R :VZZ003: -0.66312 0.10272 0.01307 0.65005 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.727756 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7046 4.0022 0.0159 0.0039 1.3356 1.3355 1.3311 0.0031 0.0026 0.0029 0.0041 0.0033 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: 1.6904 -0.6244 0.0398 -0.8195 0.0061 -1.2965 0.0017 -1.5577 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: 0.0142 0.3941 3.9624 0.4103 0.0097 0.5924 0.0021 0.5578 QXX QXY QYY QZZ UP TO R :VZZ004: 0.04219 -0.44763 -0.45024 0.40805 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.016542 :SUM : SUM OF EIGENVALUES = -75.201925462 :XSUM : SUM OF EIGENVALUES = -107.131250708 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.26586429101 Phidc= 5.3758339293 Eimp-TrlogGimp= 2.04959819089 Tr(Sigma*G)/2-Phidc= -4.10996963829 = 8.719653144 sum_i Sigma_oo(i)*n(i)/2= 4.48447881621 *n/2= 4.68754072233 :EORB -1.2083088929 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.646104776 Ry :2S 001: 2S -38.336344123 Ry :2PP001: 2P* -31.804595106 Ry :2P 001: 2P -31.380531287 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 35.195178788 1.514452335 -35.162580168 0.000000000 :1S 002: 1S -2844.606419361 Ry :2S 002: 2S -451.591321057 Ry :2PP002: 2P* -425.805567820 Ry :2P 002: 2P -395.440241717 Ry :3S 002: 3S -95.595750162 Ry :3PP002: 3P* -84.729807303 Ry :3P 002: 3P -78.811298985 Ry :3DD002: 3D* -59.789576651 Ry :3D 002: 3D -58.523408822 Ry :4S 002: 4S -18.301037856 Ry :4PP002: 4P* -14.304195689 Ry :4P 002: 4P -13.046388790 Ry :4DD002: 4D* -6.497871665 Ry :4D 002: 4D -6.279735677 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.667599323 12.495893607 24.684989270 0.000000000 :1S 003: 1S -36.455132863 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 19.828845651 6.553607882 8.650798925 -16.595090285 :1S 004: 1S -36.456871422 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838195 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.662567 0.000000 8473.902209 8571.564776 :RTO002: 2 491.051817 0.000000 537553.459110 538044.510927 :RTO003: 3 14.981038 0.000000 304.060481 319.041519 :RTO004: 4 14.974781 0.000000 304.062181 319.036962 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3255107 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5476490 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6861015 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7318837 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7277559 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.01009 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.4095551 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5297576 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6869859 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7293953 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7257362 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0158783 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0016058 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0025611 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0023621 :DIS : CHARGE DISTANCE ( 0.0158783 for atom 1 spin 1) 0.0049539 :BIG check (qbig,qrms,qtot) 0.529D-02 0.522D-02 0.495D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.709591563043016E-007 20 :PLANE: INTERSTITIAL TOTAL 55.88499 DISTAN 0.270D-01 % :CHARG: CLM CHARGE TOTAL 1.27493 DISTAN 0.132D+00 % :REDuction and DMIX in Broyd: 1.0895 0.2000 :INFO : Dynamic rescale 0.217D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 32 :INFO : Bounds 0.554D-01 0.200D+00 0.117D+01 0.554D-01 :DIRM : MEMORY 8/8 RESCALE 2.165 RED 9.999 PRED 0.902 NEXT 0.085 :INFO : DMIXM and Projections 0.554D-01 0.855D-01 :DIRP : |BROYD|= 0.653D-03 |PRATT|= 0.371D-02 ANGLE= 96.5 DEGREES :DIRB : |BROYD|= 0.149D-02 |PRATT|= 0.836D-02 ANGLE= 101.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.4096707 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5297014 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6869724 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7293962 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7257562 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.78971094 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 3.491 -1.453 3.174 0.000 partial forces :FOR003: 3.ATOM 28.110 -27.229 -6.980 0.000 partial forces :FOR004: 4.ATOM 27.989 -10.777 -18.859 17.652 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 3.174 0.000 -1.453 partial forces :FCA003: 3.ATOM -6.980 0.000 -27.229 partial forces :FCA004: 4.ATOM -10.777 -18.859 17.652 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 3.174174230 0.000000000 -1.452690727 partial forces :FGL003: 3.ATOM -6.980083988 0.000000000 -27.229411990 partial forces :FGL004: 4.ATOM -10.776901148 -18.858645831 17.652352478 partial forces ------- LaTiO3.scf0 -------- --------- :ITE055: 55. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23748E+00 :EFG001: EFG = -2.62876 *10**21 V / m**2 V20 TOT/SRF= 2.00608 0.04708 V22 TOT/SRF= -0.18026 -0.00993 V22M TOT/SRF= 1.45917 0.01321 V21 TOT/SRF= -0.12314 0.00198 V21M TOT/SRF= -0.08242 -0.00767 -1.33847 1.45917 -0.12314 -2.62876 0.00000 0.00000 1.45917 -0.97795 -0.08242 0.00000 0.30186 0.00000 -0.12314 -0.08242 2.31642 0.00000 0.00000 2.32690 MAIN DIRECTIONS OF THE EFG 1.0000 0.8824 -0.0528 -0.8834 1.0000 -0.0483 0.0102 0.0949 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 41.5 :ETA001: ASYMM. ETA = 0.77034 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26190E+00 :EFG002: EFG = -10.79627 *10**21 V / m**2 V20 TOT/SRF= 1.51665 0.00496 V22 TOT/SRF= -2.68611 -0.00805 V22M TOT/SRF= -9.55006 -0.03037 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.56174 -9.55006 0.00000 -10.79627 0.00000 0.00000 -9.55006 1.81047 0.00000 0.00000 9.04499 0.00000 0.00000 0.00000 1.75128 0.00000 0.00000 1.75128 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7575 0.0000 0.7575 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.1 :ETA002: ASYMM. ETA = 0.67558 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71787E+00 :EFG003: EFG = 1.40447 *10**21 V / m**2 V20 TOT/SRF= 1.21630 0.64910 V22 TOT/SRF= -0.25805 0.10326 V22M TOT/SRF= 0.18280 0.06321 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.96028 0.18280 0.00000 -1.01847 0.00000 0.00000 0.18280 -0.44418 0.00000 0.00000 -0.38600 0.00000 0.00000 0.00000 1.40447 0.00000 0.00000 1.40447 MAIN DIRECTIONS OF THE EFG 1.0000 0.3183 0.0000 -0.3183 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 17.7 :ETA003: ASYMM. ETA = 0.45033 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71945E+00 :EFG004: EFG = -1.53542 *10**21 V / m**2 V20 TOT/SRF= 0.51742 0.16070 V22 TOT/SRF= 0.54775 0.29616 V22M TOT/SRF= -0.38945 0.05942 V21 TOT/SRF= 0.92641 0.55623 V21M TOT/SRF= 0.79664 -0.02607 0.24901 -0.38945 0.92641 1.43416 0.00000 0.00000 -0.38945 -0.84648 0.79664 0.00000 0.10125 0.00000 0.92641 0.79664 0.59747 0.00000 0.00000 -1.53542 MAIN DIRECTIONS OF THE EFG 0.7065 1.0000 0.5322 0.2287 -0.8428 1.0000 1.0000 -0.5138 -0.6046 :ANG004: ANGLE WITH OLD X-AXIS = 58.0 :ETA004: ASYMM. ETA = 0.86811 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 40.954063988 -2.268130933 40.891208581 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.922853581 -39.728049236 -31.856225776 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 47.434415915 -17.407815580 -27.720631592 34.330137693 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1717924E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1717924E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5082658E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5082658E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9067541E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9067541E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8222742E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8222742E-03 :DEN : DENSITY INTEGRAL = -29861.92987634 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92653 -0.92653 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31591 -0.31591 :VZERO:v0,v0c,v0x -1.82158 -0.92653 -0.89504 v5,v5c,v5x -1.82158 -0.92653 -0.89504 :VZERY:v0,v0c,v0x -1.24270 -0.31591 -0.92678 v5,v5c,v5x -1.24270 -0.31591 -0.92678 :VZERX:v0,v0c,v0x -1.85773 -0.95836 -0.89937 v5,v5c,v5x -1.85773 -0.95836 -0.89937 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5319 E(BOTTOM)= -3.826 E(TOP)= -3.238 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= -1.7938 E(BOTTOM)= -2.235 E(TOP)= -1.353 1 2 180 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.192 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6821 E(BOTTOM)= -2.234 E(TOP)= -1.131 4 5 185 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3652 E(BOTTOM)= -1.202 E(TOP)= 0.472 3 4 186 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.368 E(TOP)= -200.000 2 -1 97 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6024 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 196 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6024 E(BOTTOM)= -1.531 E(TOP)= 0.326 1 2 196 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4763128 -3.4759916 -3.4756980 -3.4753935 -1.7519088 :EIG00006: -1.7515918 -1.7471996 -1.7468730 -1.7399967 -1.7398192 :EIG00011: -1.7368613 -1.7351975 -1.7271031 -1.7245150 -1.7240825 :EIG00016: -1.7218480 -1.6502065 -1.6443124 -1.6425138 -1.6394732 :EIG00021: -0.7218125 -0.6782247 -0.6732828 -0.6591994 -0.6566363 :EIG00026: -0.6521011 -0.6365800 -0.6338580 -0.6210774 -0.6178101 :EIG00031: -0.6043575 -0.6032424 -0.4562860 -0.4547716 -0.4516888 :EIG00036: -0.4483948 -0.4366099 -0.4298569 -0.4277907 -0.4254111 :EIG00041: -0.4231585 -0.3960736 -0.3766733 -0.3745221 0.2631300 :EIG00046: 0.2650113 0.2753374 0.2874195 0.3221884 0.3230722 :EIG00051: 0.3263353 0.3522994 0.3541632 0.3579150 0.3620692 :EIG00056: 0.3646863 0.3749526 0.3799063 0.3860911 0.3910727 :EIG00061: 0.3951435 0.3984150 0.4071541 0.4255021 0.4463755 :EIG00066: 0.4499400 0.4542122 0.4672851 0.4720385 0.4749708 :EIG00071: 0.4916897 0.5038878 0.5080585 0.5111164 0.5164562 :EIG00076: 0.5210328 0.5328426 0.5428410 0.5470819 0.5510322 :EIG00081: 0.7686391 0.7728979 0.7788247 0.7949318 0.8536346 :EIG00086: 0.8627330 0.8775821 0.8820573 0.8914186 0.8922367 :EIG00091: 0.8947653 0.8960106 0.9024886 0.9033022 0.9069541 :EIG00096: 0.9125977 0.9139753 0.9173218 0.9197748 0.9225893 :EIG00101: 0.9228834 0.9246775 0.9254019 0.9262066 0.9281273 :EIG00106: 0.9314563 0.9335199 0.9340372 0.9350166 0.9368995 :EIG00111: 0.9374194 0.9378188 0.9400765 0.9425669 0.9433910 :EIG00116: 0.9443149 0.9461436 0.9477086 0.9481765 0.9545372 :EIG00121: 0.9588348 0.9700208 0.9768181 0.9793391 0.9844186 :EIG00126: 0.9959723 0.9994317 1.0038872 1.0132898 1.0261557 :EIG00131: 1.0632535 1.0727902 1.0805683 1.0850850 1.0895215 :EIG00136: 1.0972256 1.1126813 1.1204816 1.1403323 1.1704117 :EIG00141: 1.1765115 1.1831711 1.1877048 1.1886614 1.1959811 :EIG00146: 1.2023439 1.2150076 1.2195167 1.2222662 1.3620867 :EIG00151: 1.4350711 1.4363707 1.4947829 1.5266527 1.5661867 :EIG00156: 1.6596117 1.6652533 1.6935353 1.6986640 1.6997519 :EIG00161: 1.7084640 1.7138670 1.7294535 1.7571255 1.7780648 :EIG00166: 1.7839395 1.7879399 1.7918501 1.8023527 1.8280703 :EIG00171: 1.8411811 1.8634794 1.8745522 1.8877800 1.9165465 :EIG00176: 1.9345535 1.9512312 1.9575714 1.9683362 1.9926078 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.547706 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0715 5.9463 1.4843 0.0375 1.9808 1.9823 1.9831 0.2530 0.2802 0.4605 0.2928 0.1978 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9861 -3.4446 5.7798 -1.7206 0.0505 -0.5966 0.0056 -0.5875 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: 0.0854 0.3594 0.1664 0.3680 1.4338 0.6171 0.0319 0.4001 QXX QXY QYY QZZ UP TO R :VZZ001: -1.42292 1.66160 -1.10805 2.53097 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.687765 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9269 5.2202 0.3659 0.1669 1.7424 1.7389 1.7389 0.0633 0.0800 0.0670 0.0754 0.0802 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6364 4.9425 -0.4473 0.0142 -0.6055 0.0048 -0.6009 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: 0.0455 0.4502 0.2778 0.4555 0.3517 0.4341 0.1622 0.4673 QXX QXY QYY QZZ UP TO R :VZZ002: -3.53364 -9.54536 1.79034 1.74330 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.731910 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7053 4.0042 0.0170 0.0041 1.3402 1.3292 1.3348 0.0051 0.0024 0.0015 0.0031 0.0049 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: 1.6912 -0.6239 0.0428 -0.8069 0.0065 -1.2715 0.0018 -1.5303 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: 0.0141 0.3969 3.9614 0.4084 0.0105 0.6036 0.0023 0.5712 QXX QXY QYY QZZ UP TO R :VZZ003: -0.66333 0.10276 0.01260 0.65073 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.727760 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7046 4.0022 0.0159 0.0039 1.3356 1.3355 1.3311 0.0031 0.0026 0.0029 0.0041 0.0033 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: 1.6904 -0.6244 0.0398 -0.8195 0.0061 -1.2965 0.0017 -1.5577 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: 0.0142 0.3941 3.9624 0.4103 0.0097 0.5924 0.0021 0.5577 QXX QXY QYY QZZ UP TO R :VZZ004: 0.04218 -0.44748 -0.45050 0.40832 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.017360 :SUM : SUM OF EIGENVALUES = -75.203988460 :XSUM : SUM OF EIGENVALUES = -107.134996079 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.26586429101 Phidc= 5.3758339293 Eimp-TrlogGimp= 2.04959819089 Tr(Sigma*G)/2-Phidc= -4.10996963829 = 8.719653144 sum_i Sigma_oo(i)*n(i)/2= 4.48447881621 *n/2= 4.68754072233 :EORB -1.2083088929 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.646163246 Ry :2S 001: 2S -38.336390610 Ry :2PP001: 2P* -31.804642630 Ry :2P 001: 2P -31.380578747 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 37.381214959 0.952510396 -37.369077534 0.000000000 :1S 002: 1S -2844.606324754 Ry :2S 002: 2S -451.591245533 Ry :2PP002: 2P* -425.805487955 Ry :2P 002: 2P -395.440163374 Ry :3S 002: 3S -95.595713443 Ry :3PP002: 3P* -84.729768686 Ry :3P 002: 3P -78.811262263 Ry :3DD002: 3D* -59.789534628 Ry :3D 002: 3D -58.523367485 Ry :4S 002: 4S -18.301033424 Ry :4PP002: 4P* -14.304191632 Ry :4P 002: 4P -13.046385645 Ry :4DD002: 4D* -6.497869284 Ry :4D 002: 4D -6.279733524 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.693637517 12.472088282 24.726192041 0.000000000 :1S 003: 1S -36.455185494 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 19.842830069 6.556508384 8.675152588 -16.597946576 :1S 004: 1S -36.456908564 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838195 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.662827 0.000000 8473.902342 8571.565169 :RTO002: 2 491.048241 0.000000 537553.450807 538044.499048 :RTO003: 3 14.980973 0.000000 304.060543 319.041517 :RTO004: 4 14.974916 0.000000 304.062260 319.037176 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3254549 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5477060 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6861467 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7319105 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7277603 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.01059 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.4096707 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5297014 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6869724 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7293962 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7257562 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0159103 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017210 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0026175 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0023994 :DIS : CHARGE DISTANCE ( 0.0159103 for atom 1 spin 1) 0.0050095 :BIG check (qbig,qrms,qtot) 0.530D-02 0.524D-02 0.501D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.769472002230393E-007 20 :PLANE: INTERSTITIAL TOTAL 55.88504 DISTAN 0.272D-01 % :CHARG: CLM CHARGE TOTAL 1.27493 DISTAN 0.132D+00 % :REDuction and DMIX in Broyd: 1.0894 0.2000 :INFO : Dynamic rescale 0.216D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 33 :INFO : Bounds 0.551D-01 0.200D+00 0.183D+01 0.551D-01 :DIRM : MEMORY 8/8 RESCALE 2.159 RED 1.005 PRED 0.085 NEXT 0.055 :INFO : DMIXM and Projections 0.551D-01 0.547D-01 :DIRP : |BROYD|= 0.318D-02 |PRATT|= 0.370D-02 ANGLE= 90.0 DEGREES :DIRB : |BROYD|= 0.663D-02 |PRATT|= 0.835D-02 ANGLE= 82.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.4087886 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5299872 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6870584 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7294088 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7256742 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.78901724 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 3.760 -1.316 3.522 0.000 partial forces :FOR003: 3.ATOM 28.173 -27.256 -7.130 0.000 partial forces :FOR004: 4.ATOM 28.194 -10.851 -19.045 17.732 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 3.522 0.000 -1.316 partial forces :FCA003: 3.ATOM -7.130 0.000 -27.256 partial forces :FCA004: 4.ATOM -10.851 -19.045 17.732 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 3.522131047 0.000000000 -1.315620537 partial forces :FGL003: 3.ATOM -7.130033735 0.000000000 -27.255960954 partial forces :FGL004: 4.ATOM -10.851307196 -19.045479004 17.732191117 partial forces ------- LaTiO3.scf0 -------- --------- :ITE056: 56. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23772E+00 :EFG001: EFG = -2.63341 *10**21 V / m**2 V20 TOT/SRF= 1.99469 0.04701 V22 TOT/SRF= -0.17194 -0.00990 V22M TOT/SRF= 1.47161 0.01363 V21 TOT/SRF= -0.11803 0.00206 V21M TOT/SRF= -0.09102 -0.00783 -1.32358 1.47161 -0.11803 -2.63341 0.00000 0.00000 1.47161 -0.97969 -0.09102 0.00000 0.31918 0.00000 -0.11803 -0.09102 2.30327 0.00000 0.00000 2.31423 MAIN DIRECTIONS OF THE EFG 1.0000 0.8887 -0.0532 -0.8895 1.0000 -0.0514 0.0075 0.0987 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 41.7 :ETA001: ASYMM. ETA = 0.75759 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26185E+00 :EFG002: EFG = -10.78298 *10**21 V / m**2 V20 TOT/SRF= 1.50999 0.00497 V22 TOT/SRF= -2.67633 -0.00803 V22M TOT/SRF= -9.54301 -0.03034 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.54812 -9.54301 0.00000 -10.78298 0.00000 0.00000 -9.54301 1.80454 0.00000 0.00000 9.03940 0.00000 0.00000 0.00000 1.74358 0.00000 0.00000 1.74358 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7581 0.0000 0.7581 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.2 :ETA002: ASYMM. ETA = 0.67660 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71797E+00 :EFG003: EFG = 1.40339 *10**21 V / m**2 V20 TOT/SRF= 1.21537 0.64831 V22 TOT/SRF= -0.25935 0.10326 V22M TOT/SRF= 0.18235 0.06308 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.96104 0.18235 0.00000 -1.01873 0.00000 0.00000 0.18235 -0.44235 0.00000 0.00000 -0.38466 0.00000 0.00000 0.00000 1.40339 0.00000 0.00000 1.40339 MAIN DIRECTIONS OF THE EFG 1.0000 0.3164 0.0000 -0.3164 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 17.6 :ETA003: ASYMM. ETA = 0.45182 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71945E+00 :EFG004: EFG = -1.53393 *10**21 V / m**2 V20 TOT/SRF= 0.51439 0.16061 V22 TOT/SRF= 0.54539 0.29587 V22M TOT/SRF= -0.38916 0.05938 V21 TOT/SRF= 0.92459 0.55565 V21M TOT/SRF= 0.79803 -0.02631 0.24840 -0.38916 0.92459 1.43067 0.00000 0.00000 -0.38916 -0.84237 0.79803 0.00000 0.10326 0.00000 0.92459 0.79803 0.59397 0.00000 0.00000 -1.53393 MAIN DIRECTIONS OF THE EFG 0.7063 1.0000 0.5330 0.2302 -0.8437 1.0000 1.0000 -0.5121 -0.6066 :ANG004: ANGLE WITH OLD X-AXIS = 58.1 :ETA004: ASYMM. ETA = 0.86537 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 27.766759500 -5.359895241 27.244530756 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.055437461 -39.426121839 -30.840358885 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 46.155270141 -16.915690581 -26.511967198 33.782894626 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1718449E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1718449E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5085233E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5085233E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9065956E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9065956E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8224123E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8224123E-03 :DEN : DENSITY INTEGRAL = -29861.93706495 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92653 -0.92653 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31585 -0.31585 :VZERO:v0,v0c,v0x -1.82156 -0.92653 -0.89504 v5,v5c,v5x -1.82156 -0.92653 -0.89504 :VZERY:v0,v0c,v0x -1.24267 -0.31585 -0.92681 v5,v5c,v5x -1.24267 -0.31585 -0.92681 :VZERX:v0,v0c,v0x -1.85772 -0.95836 -0.89936 v5,v5c,v5x -1.85772 -0.95836 -0.89936 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5316 E(BOTTOM)= -3.826 E(TOP)= -3.238 2 3 186 LOCAL ORBITAL :E1_0001: E( 1)= -1.7935 E(BOTTOM)= -2.235 E(TOP)= -1.352 1 2 173 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.192 E(TOP)= -200.000 0 -1 105 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6821 E(BOTTOM)= -2.234 E(TOP)= -1.131 4 5 188 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3652 E(BOTTOM)= -1.202 E(TOP)= 0.472 3 4 193 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.368 E(TOP)= -200.000 2 -1 96 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6023 E(BOTTOM)= -1.531 E(TOP)= 0.327 1 2 197 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6024 E(BOTTOM)= -1.531 E(TOP)= 0.326 1 2 195 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4760198 -3.4756986 -3.4754049 -3.4751005 -1.7516055 :EIG00006: -1.7512877 -1.7468920 -1.7465661 -1.7397595 -1.7395950 :EIG00011: -1.7366414 -1.7349696 -1.7267819 -1.7241864 -1.7237767 :EIG00016: -1.7215252 -1.6501998 -1.6442993 -1.6425071 -1.6394663 :EIG00021: -0.7217910 -0.6781661 -0.6732210 -0.6591396 -0.6565605 :EIG00026: -0.6520426 -0.6365549 -0.6338169 -0.6210286 -0.6177334 :EIG00031: -0.6043084 -0.6031657 -0.4562798 -0.4547669 -0.4516794 :EIG00036: -0.4483872 -0.4366159 -0.4298510 -0.4277835 -0.4254105 :EIG00041: -0.4231526 -0.3960580 -0.3766602 -0.3745095 0.2632457 :EIG00046: 0.2650433 0.2754309 0.2875749 0.3223072 0.3232353 :EIG00051: 0.3264632 0.3523486 0.3542083 0.3579607 0.3621100 :EIG00056: 0.3647411 0.3750241 0.3799645 0.3861368 0.3911216 :EIG00061: 0.3952423 0.3984928 0.4071855 0.4255986 0.4464487 :EIG00066: 0.4500860 0.4542719 0.4673299 0.4721138 0.4750038 :EIG00071: 0.4917367 0.5039234 0.5081010 0.5111494 0.5165095 :EIG00076: 0.5210634 0.5328669 0.5428900 0.5471575 0.5510983 :EIG00081: 0.7688683 0.7731139 0.7790174 0.7951120 0.8538269 :EIG00086: 0.8628942 0.8777321 0.8822396 0.8915735 0.8922748 :EIG00091: 0.8949010 0.8961234 0.9025478 0.9033520 0.9069799 :EIG00096: 0.9126267 0.9140297 0.9173451 0.9198060 0.9226098 :EIG00101: 0.9229109 0.9247220 0.9254777 0.9262577 0.9281680 :EIG00106: 0.9314886 0.9335797 0.9340723 0.9350696 0.9369404 :EIG00111: 0.9374464 0.9378723 0.9401127 0.9426205 0.9434283 :EIG00116: 0.9443652 0.9461742 0.9478148 0.9482333 0.9546680 :EIG00121: 0.9588877 0.9701150 0.9770201 0.9794655 0.9846152 :EIG00126: 0.9960948 0.9994599 1.0039420 1.0134421 1.0261535 :EIG00131: 1.0632808 1.0727915 1.0807706 1.0850900 1.0895816 :EIG00136: 1.0972593 1.1127168 1.1205541 1.1403883 1.1704112 :EIG00141: 1.1764971 1.1833703 1.1878848 1.1887024 1.1961546 :EIG00146: 1.2023763 1.2150180 1.2195234 1.2222631 1.3621280 :EIG00151: 1.4350742 1.4363974 1.4947924 1.5266996 1.5662268 :EIG00156: 1.6596340 1.6652622 1.6935981 1.6987390 1.6998203 :EIG00161: 1.7085308 1.7139157 1.7294844 1.7571752 1.7781762 :EIG00166: 1.7840114 1.7880313 1.7919056 1.8024533 1.8281677 :EIG00171: 1.8412818 1.8635206 1.8745942 1.8878256 1.9166401 :EIG00176: 1.9346333 1.9512688 1.9576541 1.9683789 1.9926765 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.546629 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0715 5.9463 1.4833 0.0375 1.9808 1.9823 1.9831 0.2528 0.2801 0.4601 0.2927 0.1976 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9861 -3.4444 5.7798 -1.7203 0.0504 -0.5966 0.0056 -0.5874 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: 0.0854 0.3596 0.1664 0.3681 1.4328 0.6171 0.0319 0.4002 QXX QXY QYY QZZ UP TO R :VZZ001: -1.42104 1.65708 -1.11003 2.53107 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.687785 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9269 5.2202 0.3660 0.1669 1.7424 1.7389 1.7389 0.0633 0.0801 0.0670 0.0754 0.0802 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6364 4.9425 -0.4473 0.0142 -0.6055 0.0048 -0.6008 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: 0.0455 0.4503 0.2778 0.4556 0.3518 0.4341 0.1621 0.4673 QXX QXY QYY QZZ UP TO R :VZZ002: -3.53439 -9.54994 1.79365 1.74074 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.731785 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7053 4.0041 0.0170 0.0041 1.3402 1.3291 1.3348 0.0051 0.0024 0.0015 0.0031 0.0049 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: 1.6912 -0.6238 0.0428 -0.8069 0.0065 -1.2714 0.0018 -1.5301 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: 0.0141 0.3972 3.9613 0.4085 0.0105 0.6036 0.0023 0.5714 QXX QXY QYY QZZ UP TO R :VZZ003: -0.66211 0.10261 0.01491 0.64720 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.727786 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7046 4.0022 0.0158 0.0039 1.3357 1.3355 1.3311 0.0031 0.0026 0.0029 0.0041 0.0033 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: 1.6904 -0.6244 0.0398 -0.8195 0.0061 -1.2964 0.0017 -1.5575 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: 0.0142 0.3942 3.9624 0.4103 0.0097 0.5924 0.0021 0.5578 QXX QXY QYY QZZ UP TO R :VZZ004: 0.04159 -0.44802 -0.44888 0.40729 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.012992 :SUM : SUM OF EIGENVALUES = -75.191268984 :XSUM : SUM OF EIGENVALUES = -107.112708298 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.26586429101 Phidc= 5.3758339293 Eimp-TrlogGimp= 2.04959819089 Tr(Sigma*G)/2-Phidc= -4.10996963829 = 8.719653144 sum_i Sigma_oo(i)*n(i)/2= 4.48447881621 *n/2= 4.68754072233 :EORB -1.2083088929 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.645817134 Ry :2S 001: 2S -38.336102731 Ry :2PP001: 2P* -31.804349489 Ry :2P 001: 2P -31.380285932 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 25.834959856 3.409475102 -25.608995105 0.000000000 :1S 002: 1S -2844.606788980 Ry :2S 002: 2S -451.591606890 Ry :2PP002: 2P* -425.805872701 Ry :2P 002: 2P -395.440539923 Ry :3S 002: 3S -95.595867309 Ry :3PP002: 3P* -84.729932683 Ry :3P 002: 3P -78.811416201 Ry :3DD002: 3D* -59.789716766 Ry :3D 002: 3D -58.523545973 Ry :4S 002: 4S -18.301020144 Ry :4PP002: 4P* -14.304176796 Ry :4P 002: 4P -13.046366481 Ry :4DD002: 4D* -6.497847250 Ry :4D 002: 4D -6.279710383 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.551722036 12.563636141 24.520449304 0.000000000 :1S 003: 1S -36.454955873 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 19.754368778 6.542957885 8.543415362 -16.566075030 :1S 004: 1S -36.456704143 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838193 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.661980 0.000000 8473.901711 8571.563691 :RTO002: 2 491.045251 0.000000 537553.494211 538044.539462 :RTO003: 3 14.980893 0.000000 304.060280 319.041173 :RTO004: 4 14.974876 0.000000 304.061887 319.036763 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3257194 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5466292 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6861670 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7317846 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7277858 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00633 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.4087886 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5299872 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6870584 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7294088 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7256742 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0149580 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012680 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0023796 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0022666 :DIS : CHARGE DISTANCE ( 0.0149580 for atom 1 spin 1) 0.0046278 :BIG check (qbig,qrms,qtot) 0.499D-02 0.491D-02 0.463D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.386721380413333E-007 20 :PLANE: INTERSTITIAL TOTAL 55.88567 DISTAN 0.263D-01 % :CHARG: CLM CHARGE TOTAL 1.27493 DISTAN 0.124D+00 % :REDuction and DMIX in Broyd: 1.0901 0.2000 :INFO : Dynamic rescale 0.214D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 34 :INFO : Bounds 0.583D-01 0.200D+00 0.189D+01 0.583D-01 :DIRM : MEMORY 8/8 RESCALE 2.142 RED 0.946 PRED 0.055 NEXT 0.053 :INFO : DMIXM and Projections 0.583D-01 0.530D-01 :DIRP : |BROYD|= 0.199D-02 |PRATT|= 0.375D-02 ANGLE= 17.9 DEGREES :DIRB : |BROYD|= 0.361D-02 |PRATT|= 0.834D-02 ANGLE= 46.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.4067428 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5302011 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6871653 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7294779 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7257350 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.79274835 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 2.545 -1.950 1.636 0.000 partial forces :FOR003: 3.ATOM 27.596 -26.862 -6.320 0.000 partial forces :FOR004: 4.ATOM 26.961 -10.373 -17.969 17.217 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 1.636 0.000 -1.950 partial forces :FCA003: 3.ATOM -6.320 0.000 -26.862 partial forces :FCA004: 4.ATOM -10.373 -17.969 17.217 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 1.635535651 0.000000000 -1.950420139 partial forces :FGL003: 3.ATOM -6.319909581 0.000000000 -26.862485698 partial forces :FGL004: 4.ATOM -10.372732696 -17.968551836 17.216819596 partial forces ------- LaTiO3.scf0 -------- --------- :ITE057: 57. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23774E+00 :EFG001: EFG = -2.64748 *10**21 V / m**2 V20 TOT/SRF= 2.00466 0.04728 V22 TOT/SRF= -0.17459 -0.00999 V22M TOT/SRF= 1.47968 0.01383 V21 TOT/SRF= -0.11750 0.00206 V21M TOT/SRF= -0.09222 -0.00784 -1.33198 1.47968 -0.11750 -2.64748 0.00000 0.00000 1.47968 -0.98280 -0.09222 0.00000 0.32172 0.00000 -0.11750 -0.09222 2.31478 0.00000 0.00000 2.32576 MAIN DIRECTIONS OF THE EFG 1.0000 0.8878 -0.0530 -0.8885 1.0000 -0.0516 0.0072 0.0986 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 41.6 :ETA001: ASYMM. ETA = 0.75696 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26179E+00 :EFG002: EFG = -10.78305 *10**21 V / m**2 V20 TOT/SRF= 1.50926 0.00498 V22 TOT/SRF= -2.67449 -0.00800 V22M TOT/SRF= -9.54402 -0.03033 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.54586 -9.54402 0.00000 -10.78305 0.00000 0.00000 -9.54402 1.80312 0.00000 0.00000 9.04030 0.00000 0.00000 0.00000 1.74275 0.00000 0.00000 1.74275 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7583 0.0000 0.7583 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.2 :ETA002: ASYMM. ETA = 0.67676 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71794E+00 :EFG003: EFG = 1.40517 *10**21 V / m**2 V20 TOT/SRF= 1.21691 0.64818 V22 TOT/SRF= -0.25768 0.10332 V22M TOT/SRF= 0.18172 0.06304 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.96027 0.18172 0.00000 -1.01790 0.00000 0.00000 0.18172 -0.44490 0.00000 0.00000 -0.38727 0.00000 0.00000 0.00000 1.40517 0.00000 0.00000 1.40517 MAIN DIRECTIONS OF THE EFG 1.0000 0.3171 0.0000 -0.3171 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 17.6 :ETA003: ASYMM. ETA = 0.44879 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71940E+00 :EFG004: EFG = -1.53407 *10**21 V / m**2 V20 TOT/SRF= 0.51439 0.16054 V22 TOT/SRF= 0.54613 0.29588 V22M TOT/SRF= -0.38884 0.05937 V21 TOT/SRF= 0.92558 0.55557 V21M TOT/SRF= 0.79755 -0.02637 0.24915 -0.38884 0.92558 1.43171 0.00000 0.00000 -0.38884 -0.84311 0.79755 0.00000 0.10237 0.00000 0.92558 0.79755 0.59396 0.00000 0.00000 -1.53407 MAIN DIRECTIONS OF THE EFG 0.7072 1.0000 0.5329 0.2297 -0.8442 1.0000 1.0000 -0.5132 -0.6066 :ANG004: ANGLE WITH OLD X-AXIS = 58.0 :ETA004: ASYMM. ETA = 0.86654 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 26.911838811 -5.225423654 26.399659389 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 49.845250148 -39.204875330 -30.781921849 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.957066258 -16.818400708 -26.368226327 33.673579808 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1718657E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1718657E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5085488E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5085488E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9064598E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9064598E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8222168E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8222168E-03 :DEN : DENSITY INTEGRAL = -29861.93775792 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92643 -0.92643 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31582 -0.31582 :VZERO:v0,v0c,v0x -1.82146 -0.92643 -0.89503 v5,v5c,v5x -1.82146 -0.92643 -0.89503 :VZERY:v0,v0c,v0x -1.24260 -0.31582 -0.92679 v5,v5c,v5x -1.24260 -0.31582 -0.92679 :VZERX:v0,v0c,v0x -1.85765 -0.95832 -0.89932 v5,v5c,v5x -1.85765 -0.95832 -0.89932 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5315 E(BOTTOM)= -3.826 E(TOP)= -3.237 2 3 173 LOCAL ORBITAL :E1_0001: E( 1)= -1.7934 E(BOTTOM)= -2.235 E(TOP)= -1.352 1 2 172 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.192 E(TOP)= -200.000 0 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6821 E(BOTTOM)= -2.234 E(TOP)= -1.131 4 5 186 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3652 E(BOTTOM)= -1.202 E(TOP)= 0.472 3 4 190 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.368 E(TOP)= -200.000 2 -1 95 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6023 E(BOTTOM)= -1.531 E(TOP)= 0.327 1 2 196 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6024 E(BOTTOM)= -1.531 E(TOP)= 0.326 1 2 190 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4759267 -3.4756055 -3.4753118 -3.4750074 -1.7515777 :EIG00006: -1.7512599 -1.7468637 -1.7465377 -1.7396850 -1.7395213 :EIG00011: -1.7365635 -1.7348953 -1.7266282 -1.7240355 -1.7236255 :EIG00016: -1.7213694 -1.6502268 -1.6443228 -1.6425340 -1.6394929 :EIG00021: -0.7218188 -0.6781855 -0.6732403 -0.6591577 -0.6565767 :EIG00026: -0.6520599 -0.6365806 -0.6338384 -0.6210494 -0.6177482 :EIG00031: -0.6043264 -0.6031780 -0.4563112 -0.4547965 -0.4517093 :EIG00036: -0.4484159 -0.4366495 -0.4298831 -0.4278154 -0.4254426 :EIG00041: -0.4231811 -0.3960834 -0.3766891 -0.3745384 0.2632369 :EIG00046: 0.2650159 0.2754202 0.2875774 0.3223060 0.3232442 :EIG00051: 0.3264649 0.3523248 0.3541826 0.3579348 0.3620915 :EIG00056: 0.3647227 0.3750146 0.3799493 0.3861214 0.3911009 :EIG00061: 0.3952335 0.3984841 0.4071568 0.4255919 0.4464362 :EIG00066: 0.4500865 0.4542529 0.4673107 0.4720957 0.4749816 :EIG00071: 0.4917174 0.5039005 0.5080805 0.5111250 0.5164886 :EIG00076: 0.5210389 0.5328419 0.5428702 0.5471430 0.5510790 :EIG00081: 0.7689247 0.7731452 0.7790525 0.7951506 0.8538527 :EIG00086: 0.8629453 0.8777677 0.8822668 0.8915939 0.8922689 :EIG00091: 0.8949186 0.8961365 0.9025432 0.9033448 0.9069637 :EIG00096: 0.9126112 0.9140202 0.9173308 0.9197930 0.9225925 :EIG00101: 0.9228949 0.9247108 0.9254781 0.9262504 0.9281578 :EIG00106: 0.9314752 0.9335753 0.9340593 0.9350637 0.9369310 :EIG00111: 0.9374343 0.9378689 0.9401000 0.9426118 0.9434186 :EIG00116: 0.9443593 0.9461649 0.9478357 0.9482307 0.9547073 :EIG00121: 0.9588747 0.9701285 0.9770588 0.9794799 0.9846617 :EIG00126: 0.9961145 0.9994385 1.0039228 1.0134680 1.0261179 :EIG00131: 1.0632506 1.0727564 1.0808218 1.0850547 1.0895659 :EIG00136: 1.0972351 1.1127018 1.1205560 1.1403786 1.1703772 :EIG00141: 1.1764581 1.1834109 1.1879180 1.1886810 1.1961920 :EIG00146: 1.2023577 1.2149909 1.2194943 1.2222293 1.3620991 :EIG00151: 1.4350359 1.4363630 1.4947581 1.5266727 1.5662012 :EIG00156: 1.6596013 1.6652245 1.6935751 1.6987201 1.6998013 :EIG00161: 1.7085105 1.7138913 1.7294442 1.7571488 1.7781638 :EIG00166: 1.7839829 1.7880137 1.7918879 1.8024383 1.8281459 :EIG00171: 1.8412829 1.8635013 1.8745747 1.8878001 1.9166286 :EIG00176: 1.9346140 1.9512454 1.9576371 1.9683462 1.9926578 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.546303 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0715 5.9463 1.4829 0.0375 1.9809 1.9824 1.9831 0.2528 0.2800 0.4599 0.2926 0.1976 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9861 -3.4443 5.7799 -1.7202 0.0504 -0.5966 0.0056 -0.5874 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: 0.0853 0.3596 0.1664 0.3681 1.4325 0.6171 0.0319 0.4002 QXX QXY QYY QZZ UP TO R :VZZ001: -1.41632 1.65365 -1.10899 2.52531 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.687844 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9270 5.2202 0.3660 0.1669 1.7424 1.7389 1.7389 0.0633 0.0801 0.0670 0.0754 0.0802 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6365 4.9424 -0.4474 0.0142 -0.6055 0.0048 -0.6009 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: 0.0455 0.4503 0.2778 0.4556 0.3518 0.4341 0.1621 0.4673 QXX QXY QYY QZZ UP TO R :VZZ002: -3.53425 -9.55059 1.79318 1.74107 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.731741 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7053 4.0041 0.0170 0.0041 1.3401 1.3291 1.3348 0.0051 0.0024 0.0015 0.0031 0.0049 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: 1.6911 -0.6238 0.0428 -0.8070 0.0065 -1.2714 0.0018 -1.5300 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: 0.0141 0.3970 3.9612 0.4085 0.0105 0.6036 0.0023 0.5714 QXX QXY QYY QZZ UP TO R :VZZ003: -0.66144 0.10255 0.01645 0.64499 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.727774 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7046 4.0023 0.0158 0.0038 1.3357 1.3355 1.3311 0.0031 0.0026 0.0029 0.0041 0.0033 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: 1.6904 -0.6244 0.0398 -0.8196 0.0061 -1.2964 0.0017 -1.5575 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: 0.0142 0.3941 3.9624 0.4103 0.0097 0.5924 0.0021 0.5577 QXX QXY QYY QZZ UP TO R :VZZ004: 0.04150 -0.44836 -0.44791 0.40642 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.011910 :SUM : SUM OF EIGENVALUES = -75.191692878 :XSUM : SUM OF EIGENVALUES = -107.113127522 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.26586429101 Phidc= 5.3758339293 Eimp-TrlogGimp= 2.04959819089 Tr(Sigma*G)/2-Phidc= -4.10996963829 = 8.719653144 sum_i Sigma_oo(i)*n(i)/2= 4.48447881621 *n/2= 4.68754072233 :EORB -1.2083088929 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.645779050 Ry :2S 001: 2S -38.336010508 Ry :2PP001: 2P* -31.804263253 Ry :2P 001: 2P -31.380199295 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 25.154448260 3.281319727 -24.939510984 0.000000000 :1S 002: 1S -2844.606833390 Ry :2S 002: 2S -451.591639821 Ry :2PP002: 2P* -425.805908133 Ry :2P 002: 2P -395.440574475 Ry :3S 002: 3S -95.595879956 Ry :3PP002: 3P* -84.729946300 Ry :3P 002: 3P -78.811428924 Ry :3DD002: 3D* -59.789732061 Ry :3D 002: 3D -58.523560930 Ry :4S 002: 4S -18.301023244 Ry :4PP002: 4P* -14.304180323 Ry :4P 002: 4P -13.046370287 Ry :4DD002: 4D* -6.497852403 Ry :4D 002: 4D -6.279715683 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.512869843 12.506958553 24.505795126 0.000000000 :1S 003: 1S -36.454945488 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 19.712209850 6.518232942 8.509787281 -16.542895059 :1S 004: 1S -36.456706341 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838189 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.661362 0.000000 8473.902424 8571.563786 :RTO002: 2 491.053393 0.000000 537553.497298 538044.550691 :RTO003: 3 14.980610 0.000000 304.060281 319.040891 :RTO004: 4 14.974584 0.000000 304.061880 319.036465 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3261093 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5463025 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6862254 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7317407 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7277741 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00538 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.4067428 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5302011 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6871653 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7294779 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7257350 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0145323 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012937 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0022798 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0021971 :DIS : CHARGE DISTANCE ( 0.0145323 for atom 1 spin 1) 0.0045000 :BIG check (qbig,qrms,qtot) 0.484D-02 0.477D-02 0.450D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.962479910481493E-007 20 :PLANE: INTERSTITIAL TOTAL 55.87979 DISTAN 0.252D-01 % :CHARG: CLM CHARGE TOTAL 1.27494 DISTAN 0.120D+00 % :REDuction and DMIX in Broyd: 1.0904 0.2000 :INFO : Dynamic rescale 0.213D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 35 :INFO : Bounds 0.604D-01 0.200D+00 0.228D+01 0.604D-01 :DIRM : MEMORY 8/8 RESCALE 2.126 RED 0.965 PRED 0.053 NEXT 0.044 :INFO : DMIXM and Projections 0.604D-01 0.438D-01 :DIRP : |BROYD|= 0.539D-02 |PRATT|= 0.370D-02 ANGLE= 8.7 DEGREES :DIRB : |BROYD|= 0.785D-02 |PRATT|= 0.833D-02 ANGLE= 40.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.4013028 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5307224 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6874574 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7296495 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7259225 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.79349471 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 2.431 -1.944 1.460 0.000 partial forces :FOR003: 3.ATOM 27.426 -26.698 -6.276 0.000 partial forces :FOR004: 4.ATOM 26.804 -10.300 -17.858 17.131 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 1.460 0.000 -1.944 partial forces :FCA003: 3.ATOM -6.276 0.000 -26.698 partial forces :FCA004: 4.ATOM -10.300 -17.858 17.131 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 1.460148405 0.000000000 -1.944103927 partial forces :FGL003: 3.ATOM -6.276126723 0.000000000 -26.697916777 partial forces :FGL004: 4.ATOM -10.300167766 -17.858439046 17.130684749 partial forces ------- LaTiO3.scf0 -------- --------- :ITE058: 58. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23772E+00 :EFG001: EFG = -2.66640 *10**21 V / m**2 V20 TOT/SRF= 2.01472 0.04754 V22 TOT/SRF= -0.17291 -0.01000 V22M TOT/SRF= 1.49315 0.01415 V21 TOT/SRF= -0.11294 0.00212 V21M TOT/SRF= -0.09891 -0.00793 -1.33611 1.49315 -0.11294 -2.66640 0.00000 0.00000 1.49315 -0.99029 -0.09891 0.00000 0.32882 0.00000 -0.11294 -0.09891 2.32640 0.00000 0.00000 2.33758 MAIN DIRECTIONS OF THE EFG 1.0000 0.8901 -0.0524 -0.8906 1.0000 -0.0532 0.0050 0.0998 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 41.7 :ETA001: ASYMM. ETA = 0.75336 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26166E+00 :EFG002: EFG = -10.78521 *10**21 V / m**2 V20 TOT/SRF= 1.50799 0.00498 V22 TOT/SRF= -2.67344 -0.00797 V22M TOT/SRF= -9.54733 -0.03032 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.54407 -9.54733 0.00000 -10.78521 0.00000 0.00000 -9.54733 1.80280 0.00000 0.00000 9.04393 0.00000 0.00000 0.00000 1.74127 0.00000 0.00000 1.74127 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7584 0.0000 0.7584 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.2 :ETA002: ASYMM. ETA = 0.67710 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71784E+00 :EFG003: EFG = 1.41352 *10**21 V / m**2 V20 TOT/SRF= 1.22414 0.64798 V22 TOT/SRF= -0.25599 0.10339 V22M TOT/SRF= 0.18105 0.06301 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.96274 0.18105 0.00000 -1.02030 0.00000 0.00000 0.18105 -0.45077 0.00000 0.00000 -0.39322 0.00000 0.00000 0.00000 1.41352 0.00000 0.00000 1.41352 MAIN DIRECTIONS OF THE EFG 1.0000 0.3179 0.0000 -0.3179 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 17.6 :ETA003: ASYMM. ETA = 0.44363 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71928E+00 :EFG004: EFG = -1.53722 *10**21 V / m**2 V20 TOT/SRF= 0.51590 0.16051 V22 TOT/SRF= 0.54936 0.29589 V22M TOT/SRF= -0.38836 0.05936 V21 TOT/SRF= 0.93137 0.55549 V21M TOT/SRF= 0.79686 -0.02647 0.25150 -0.38836 0.93137 1.43863 0.00000 0.00000 -0.38836 -0.84721 0.79686 0.00000 0.09858 0.00000 0.93137 0.79686 0.59571 0.00000 0.00000 -1.53722 MAIN DIRECTIONS OF THE EFG 0.7100 1.0000 0.5328 0.2280 -0.8462 1.0000 1.0000 -0.5170 -0.6062 :ANG004: ANGLE WITH OLD X-AXIS = 57.9 :ETA004: ASYMM. ETA = 0.87174 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 25.193774772 -3.580658622 24.938026608 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 49.248811927 -38.385404108 -30.854598161 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.366497849 -16.589188028 -26.024128833 33.251506524 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1718790E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1718790E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086041E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086041E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9063185E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9063185E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8217530E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8217530E-03 :DEN : DENSITY INTEGRAL = -29861.93346230 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92622 -0.92622 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31571 -0.31571 :VZERO:v0,v0c,v0x -1.82119 -0.92622 -0.89497 v5,v5c,v5x -1.82119 -0.92622 -0.89497 :VZERY:v0,v0c,v0x -1.24242 -0.31571 -0.92671 v5,v5c,v5x -1.24242 -0.31571 -0.92671 :VZERX:v0,v0c,v0x -1.85741 -0.95817 -0.89924 v5,v5c,v5x -1.85741 -0.95817 -0.89924 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5313 E(BOTTOM)= -3.825 E(TOP)= -3.237 2 3 183 LOCAL ORBITAL :E1_0001: E( 1)= -1.7932 E(BOTTOM)= -2.235 E(TOP)= -1.352 1 2 183 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.192 E(TOP)= -200.000 0 -1 105 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6822 E(BOTTOM)= -2.234 E(TOP)= -1.131 4 5 185 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3653 E(BOTTOM)= -1.202 E(TOP)= 0.472 3 4 191 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.368 E(TOP)= -200.000 2 -1 98 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6024 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 196 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6025 E(BOTTOM)= -1.531 E(TOP)= 0.326 1 2 194 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4757311 -3.4754097 -3.4751160 -3.4748115 -1.7514643 :EIG00006: -1.7511459 -1.7467474 -1.7464220 -1.7395272 -1.7393741 :EIG00011: -1.7364180 -1.7347444 -1.7263687 -1.7237698 -1.7233799 :EIG00016: -1.7211068 -1.6503045 -1.6443930 -1.6426114 -1.6395698 :EIG00021: -0.7219015 -0.6782595 -0.6733161 -0.6592313 -0.6566528 :EIG00026: -0.6521322 -0.6366601 -0.6339141 -0.6211232 -0.6178188 :EIG00031: -0.6043951 -0.6032435 -0.4563988 -0.4548849 -0.4517959 :EIG00036: -0.4485022 -0.4367405 -0.4299716 -0.4279035 -0.4255314 :EIG00041: -0.4232668 -0.3961647 -0.3767723 -0.3746212 0.2631786 :EIG00046: 0.2649362 0.2753660 0.2875390 0.3222699 0.3232256 :EIG00051: 0.3264341 0.3522472 0.3541039 0.3578587 0.3620187 :EIG00056: 0.3646549 0.3749573 0.3798909 0.3860621 0.3910267 :EIG00061: 0.3951751 0.3984231 0.4070736 0.4255341 0.4463706 :EIG00066: 0.4500354 0.4541770 0.4672352 0.4720167 0.4749063 :EIG00071: 0.4916401 0.5038211 0.5080029 0.5110482 0.5164149 :EIG00076: 0.5209629 0.5327609 0.5427946 0.5470756 0.5510055 :EIG00081: 0.7690122 0.7732099 0.7791098 0.7952171 0.8539039 :EIG00086: 0.8630154 0.8778089 0.8823275 0.8916296 0.8922303 :EIG00091: 0.8949482 0.8961458 0.9025043 0.9033101 0.9069071 :EIG00096: 0.9125561 0.9139834 0.9172782 0.9197440 0.9225338 :EIG00101: 0.9228401 0.9246659 0.9254608 0.9262206 0.9281146 :EIG00106: 0.9314289 0.9335459 0.9340086 0.9350309 0.9368901 :EIG00111: 0.9373880 0.9378431 0.9400513 0.9425743 0.9433771 :EIG00116: 0.9443252 0.9461232 0.9478507 0.9482078 0.9547572 :EIG00121: 0.9588215 0.9701314 0.9771326 0.9794937 0.9847516 :EIG00126: 0.9961302 0.9993680 1.0038635 1.0135149 1.0260183 :EIG00131: 1.0631558 1.0726566 1.0809184 1.0849527 1.0895193 :EIG00136: 1.0971637 1.1126443 1.1205310 1.1403314 1.1702817 :EIG00141: 1.1763515 1.1834794 1.1879681 1.1886161 1.1962541 :EIG00146: 1.2022916 1.2149080 1.2194080 1.2221337 1.3620085 :EIG00151: 1.4349259 1.4362600 1.4946609 1.5265872 1.5661149 :EIG00156: 1.6595015 1.6651199 1.6934940 1.6986516 1.6997269 :EIG00161: 1.7084317 1.7138083 1.7293392 1.7570625 1.7780988 :EIG00166: 1.7838957 1.7879483 1.7918115 1.8023768 1.8280786 :EIG00171: 1.8412396 1.8634298 1.8745031 1.8877237 1.9165673 :EIG00176: 1.9345388 1.9511643 1.9575661 1.9682507 1.9925844 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.545552 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0715 5.9463 1.4822 0.0375 1.9808 1.9824 1.9831 0.2526 0.2798 0.4597 0.2925 0.1975 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9861 -3.4441 5.7798 -1.7201 0.0504 -0.5967 0.0056 -0.5875 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: 0.0853 0.3598 0.1664 0.3680 1.4317 0.6170 0.0319 0.4002 QXX QXY QYY QZZ UP TO R :VZZ001: -1.41226 1.64785 -1.10645 2.51871 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.687804 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9269 5.2201 0.3660 0.1669 1.7424 1.7389 1.7389 0.0633 0.0801 0.0670 0.0754 0.0802 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6365 4.9423 -0.4474 0.0142 -0.6056 0.0048 -0.6009 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: 0.0455 0.4502 0.2778 0.4556 0.3519 0.4341 0.1622 0.4673 QXX QXY QYY QZZ UP TO R :VZZ002: -3.53531 -9.55171 1.79353 1.74178 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.731804 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7053 4.0041 0.0170 0.0041 1.3401 1.3291 1.3349 0.0051 0.0024 0.0015 0.0031 0.0049 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: 1.6912 -0.6239 0.0428 -0.8071 0.0065 -1.2714 0.0018 -1.5299 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: 0.0141 0.3970 3.9613 0.4084 0.0105 0.6036 0.0023 0.5713 QXX QXY QYY QZZ UP TO R :VZZ003: -0.65962 0.10242 0.02003 0.63959 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.727832 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7046 4.0023 0.0158 0.0038 1.3357 1.3355 1.3311 0.0031 0.0026 0.0029 0.0041 0.0033 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: 1.6905 -0.6245 0.0398 -0.8197 0.0061 -1.2964 0.0017 -1.5574 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: 0.0142 0.3942 3.9625 0.4102 0.0097 0.5924 0.0021 0.5577 QXX QXY QYY QZZ UP TO R :VZZ004: 0.04066 -0.44894 -0.44547 0.40480 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.010205 :SUM : SUM OF EIGENVALUES = -75.196249777 :XSUM : SUM OF EIGENVALUES = -107.120620449 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.26586429101 Phidc= 5.3758339293 Eimp-TrlogGimp= 2.04959819089 Tr(Sigma*G)/2-Phidc= -4.10996963829 = 8.719653144 sum_i Sigma_oo(i)*n(i)/2= 4.48447881621 *n/2= 4.68754072233 :EORB -1.2083088929 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.645792115 Ry :2S 001: 2S -38.335818603 Ry :2PP001: 2P* -31.804093351 Ry :2P 001: 2P -31.380027924 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 23.824012909 1.860777772 -23.751233592 0.000000000 :1S 002: 1S -2844.606864481 Ry :2S 002: 2S -451.591664274 Ry :2PP002: 2P* -425.805933800 Ry :2P 002: 2P -395.440599704 Ry :3S 002: 3S -95.595897060 Ry :3PP002: 3P* -84.729963749 Ry :3P 002: 3P -78.811446141 Ry :3DD002: 3D* -59.789749987 Ry :3D 002: 3D -58.523578755 Ry :4S 002: 4S -18.301045662 Ry :4PP002: 4P* -14.304203933 Ry :4P 002: 4P -13.046395193 Ry :4DD002: 4D* -6.497880774 Ry :4D 002: 4D -6.279744549 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.399151546 12.237235538 24.514558365 0.000000000 :1S 003: 1S -36.455038307 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 19.506738602 6.435270883 8.373737571 -16.400629825 :1S 004: 1S -36.456784884 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838180 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.659551 0.000000 8473.905094 8571.564644 :RTO002: 2 491.043241 0.000000 537553.496519 538044.539760 :RTO003: 3 14.980874 0.000000 304.060423 319.041297 :RTO004: 4 14.974732 0.000000 304.062012 319.036744 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3269525 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5455523 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6861862 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7318043 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7278317 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00378 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.4013028 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5307224 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6874574 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7296495 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7259225 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0134556 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014256 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0022815 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0021504 :DIS : CHARGE DISTANCE ( 0.0134556 for atom 1 spin 1) 0.0042927 :BIG check (qbig,qrms,qtot) 0.449D-02 0.444D-02 0.429D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.950278882980991E-007 20 :PLANE: INTERSTITIAL TOTAL 55.86256 DISTAN 0.225D-01 % :CHARG: CLM CHARGE TOTAL 1.27494 DISTAN 0.111D+00 % :REDuction and DMIX in Broyd: 1.0911 0.2000 :INFO : Dynamic rescale 0.211D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 36 :INFO : Bounds 0.657D-01 0.200D+00 0.203D+01 0.657D-01 :DIRM : MEMORY 8/8 RESCALE 2.114 RED 0.919 PRED 0.044 NEXT 0.049 :INFO : DMIXM and Projections 0.657D-01 0.494D-01 :DIRP : |BROYD|= 0.117D-02 |PRATT|= 0.357D-02 ANGLE= 16.4 DEGREES :DIRB : |BROYD|= 0.219D-02 |PRATT|= 0.832D-02 ANGLE= 28.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3995186 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5308885 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6875050 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7297237 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7260016 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.79445666 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 2.090 -1.720 1.187 0.000 partial forces :FOR003: 3.ATOM 26.906 -26.148 -6.340 0.000 partial forces :FOR004: 4.ATOM 26.431 -10.154 -17.650 16.851 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 1.187 0.000 -1.720 partial forces :FCA003: 3.ATOM -6.340 0.000 -26.148 partial forces :FCA004: 4.ATOM -10.154 -17.650 16.851 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 1.186793016 0.000000000 -1.719880850 partial forces :FGL003: 3.ATOM -6.340039796 0.000000000 -26.148168570 partial forces :FGL004: 4.ATOM -10.153917145 -17.650391262 16.850876699 partial forces ------- LaTiO3.scf0 -------- --------- :ITE059: 59. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23771E+00 :EFG001: EFG = -2.67298 *10**21 V / m**2 V20 TOT/SRF= 2.01948 0.04766 V22 TOT/SRF= -0.17262 -0.00999 V22M TOT/SRF= 1.49706 0.01422 V21 TOT/SRF= -0.11193 0.00215 V21M TOT/SRF= -0.10093 -0.00797 -1.33856 1.49706 -0.11193 -2.67298 0.00000 0.00000 1.49706 -0.99333 -0.10093 0.00000 0.32983 0.00000 -0.11193 -0.10093 2.33189 0.00000 0.00000 2.34316 MAIN DIRECTIONS OF THE EFG 1.0000 0.8906 -0.0522 -0.8910 1.0000 -0.0537 0.0044 0.1002 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 41.7 :ETA001: ASYMM. ETA = 0.75321 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26162E+00 :EFG002: EFG = -10.78746 *10**21 V / m**2 V20 TOT/SRF= 1.50808 0.00499 V22 TOT/SRF= -2.67351 -0.00796 V22M TOT/SRF= -9.54959 -0.03033 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.54420 -9.54959 0.00000 -10.78746 0.00000 0.00000 -9.54959 1.80282 0.00000 0.00000 9.04608 0.00000 0.00000 0.00000 1.74138 0.00000 0.00000 1.74138 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7585 0.0000 0.7585 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.2 :ETA002: ASYMM. ETA = 0.67715 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71783E+00 :EFG003: EFG = 1.41733 *10**21 V / m**2 V20 TOT/SRF= 1.22744 0.64794 V22 TOT/SRF= -0.25529 0.10341 V22M TOT/SRF= 0.18093 0.06302 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.96395 0.18093 0.00000 -1.02157 0.00000 0.00000 0.18093 -0.45338 0.00000 0.00000 -0.39576 0.00000 0.00000 0.00000 1.41733 0.00000 0.00000 1.41733 MAIN DIRECTIONS OF THE EFG 1.0000 0.3184 0.0000 -0.3184 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 17.7 :ETA003: ASYMM. ETA = 0.44154 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71926E+00 :EFG004: EFG = -1.53883 *10**21 V / m**2 V20 TOT/SRF= 0.51689 0.16049 V22 TOT/SRF= 0.55096 0.29592 V22M TOT/SRF= -0.38813 0.05935 V21 TOT/SRF= 0.93406 0.55548 V21M TOT/SRF= 0.79661 -0.02648 0.25254 -0.38813 0.93406 1.44206 0.00000 0.00000 -0.38813 -0.84939 0.79661 0.00000 0.09676 0.00000 0.93406 0.79661 0.59686 0.00000 0.00000 -1.53883 MAIN DIRECTIONS OF THE EFG 0.7111 1.0000 0.5326 0.2272 -0.8469 1.0000 1.0000 -0.5187 -0.6060 :ANG004: ANGLE WITH OLD X-AXIS = 57.9 :ETA004: ASYMM. ETA = 0.87424 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 26.150485579 -3.261912762 25.946248691 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 49.223564535 -38.321421957 -30.893816933 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.420588312 -16.579625551 -26.086088582 33.281554075 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1718995E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1718995E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086296E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086296E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9060650E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9060650E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8213833E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8213833E-03 :DEN : DENSITY INTEGRAL = -29861.94180960 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92617 -0.92617 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31568 -0.31568 :VZERO:v0,v0c,v0x -1.82112 -0.92617 -0.89495 v5,v5c,v5x -1.82112 -0.92617 -0.89495 :VZERY:v0,v0c,v0x -1.24237 -0.31568 -0.92669 v5,v5c,v5x -1.24237 -0.31568 -0.92669 :VZERX:v0,v0c,v0x -1.85735 -0.95813 -0.89921 v5,v5c,v5x -1.85735 -0.95813 -0.89921 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5312 E(BOTTOM)= -3.825 E(TOP)= -3.237 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= -1.7931 E(BOTTOM)= -2.234 E(TOP)= -1.352 1 2 178 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.192 E(TOP)= -200.000 0 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6822 E(BOTTOM)= -2.234 E(TOP)= -1.131 4 5 185 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3653 E(BOTTOM)= -1.203 E(TOP)= 0.472 3 4 192 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.368 E(TOP)= -200.000 2 -1 98 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6024 E(BOTTOM)= -1.531 E(TOP)= 0.327 1 2 194 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6024 E(BOTTOM)= -1.531 E(TOP)= 0.326 1 2 196 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4756294 -3.4753081 -3.4750143 -3.4747098 -1.7513988 :EIG00006: -1.7510802 -1.7466807 -1.7463556 -1.7394355 -1.7392855 :EIG00011: -1.7363301 -1.7346543 -1.7262490 -1.7236476 -1.7232649 :EIG00016: -1.7209859 -1.6503300 -1.6444155 -1.6426371 -1.6395954 :EIG00021: -0.7219054 -0.6782557 -0.6733141 -0.6592291 -0.6566493 :EIG00026: -0.6521296 -0.6366590 -0.6339095 -0.6211177 -0.6178105 :EIG00031: -0.6043868 -0.6032327 -0.4564233 -0.4549079 -0.4518211 :EIG00036: -0.4485269 -0.4367688 -0.4299964 -0.4279285 -0.4255553 :EIG00041: -0.4232872 -0.3961809 -0.3767905 -0.3746402 0.2631842 :EIG00046: 0.2649314 0.2753728 0.2875537 0.3222825 0.3232471 :EIG00051: 0.3264488 0.3522464 0.3541023 0.3578579 0.3620205 :EIG00056: 0.3646577 0.3749643 0.3798985 0.3860666 0.3910299 :EIG00061: 0.3951835 0.3984298 0.4070726 0.4255439 0.4463779 :EIG00066: 0.4500495 0.4541807 0.4672389 0.4720210 0.4749099 :EIG00071: 0.4916442 0.5038244 0.5080080 0.5110517 0.5164195 :EIG00076: 0.5209659 0.5327655 0.5428006 0.5470847 0.5510115 :EIG00081: 0.7690620 0.7732542 0.7791520 0.7952665 0.8539442 :EIG00086: 0.8630626 0.8778421 0.8823700 0.8916587 0.8922248 :EIG00091: 0.8949722 0.8961590 0.9024980 0.9033087 0.9068875 :EIG00096: 0.9125392 0.9139731 0.9172606 0.9197246 0.9225143 :EIG00101: 0.9228192 0.9246487 0.9254585 0.9262132 0.9280983 :EIG00106: 0.9314137 0.9335379 0.9339910 0.9350217 0.9368765 :EIG00111: 0.9373723 0.9378368 0.9400333 0.9425627 0.9433653 :EIG00116: 0.9443130 0.9461095 0.9478621 0.9482036 0.9547910 :EIG00121: 0.9588080 0.9701474 0.9771807 0.9795180 0.9848075 :EIG00126: 0.9961559 0.9993545 1.0038571 1.0135545 1.0259960 :EIG00131: 1.0631403 1.0726385 1.0809808 1.0849293 1.0895155 :EIG00136: 1.0971553 1.1126443 1.1205376 1.1403309 1.1702598 :EIG00141: 1.1763251 1.1835324 1.1880127 1.1886120 1.1963060 :EIG00146: 1.2022878 1.2148940 1.2193934 1.2221141 1.3619965 :EIG00151: 1.4349079 1.4362442 1.4946466 1.5265746 1.5661026 :EIG00156: 1.6594871 1.6651022 1.6934854 1.6986470 1.6997214 :EIG00161: 1.7084257 1.7137967 1.7293178 1.7570578 1.7781041 :EIG00166: 1.7838833 1.7879475 1.7918081 1.8023785 1.8280710 :EIG00171: 1.8412411 1.8634254 1.8744985 1.8877169 1.9165638 :EIG00176: 1.9345300 1.9511544 1.9575581 1.9682309 1.9925761 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.545147 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0715 5.9462 1.4818 0.0375 1.9808 1.9823 1.9831 0.2526 0.2798 0.4595 0.2925 0.1974 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9861 -3.4440 5.7798 -1.7200 0.0504 -0.5967 0.0056 -0.5875 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: 0.0853 0.3598 0.1665 0.3680 1.4314 0.6170 0.0319 0.4002 QXX QXY QYY QZZ UP TO R :VZZ001: -1.41050 1.64578 -1.10517 2.51567 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.687933 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9269 5.2202 0.3661 0.1670 1.7424 1.7389 1.7389 0.0633 0.0801 0.0670 0.0754 0.0802 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6366 4.9424 -0.4475 0.0142 -0.6055 0.0048 -0.6009 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: 0.0456 0.4502 0.2778 0.4556 0.3519 0.4341 0.1622 0.4673 QXX QXY QYY QZZ UP TO R :VZZ002: -3.53539 -9.55177 1.79298 1.74241 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.731728 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7053 4.0040 0.0170 0.0041 1.3401 1.3290 1.3349 0.0051 0.0024 0.0015 0.0031 0.0049 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: 1.6912 -0.6239 0.0428 -0.8071 0.0065 -1.2714 0.0018 -1.5299 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: 0.0141 0.3971 3.9612 0.4084 0.0105 0.6036 0.0023 0.5713 QXX QXY QYY QZZ UP TO R :VZZ003: -0.65878 0.10246 0.02168 0.63710 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.727758 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7046 4.0022 0.0158 0.0038 1.3357 1.3355 1.3311 0.0031 0.0026 0.0029 0.0041 0.0033 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: 1.6904 -0.6244 0.0398 -0.8197 0.0061 -1.2963 0.0017 -1.5573 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: 0.0142 0.3942 3.9624 0.4102 0.0097 0.5924 0.0021 0.5577 QXX QXY QYY QZZ UP TO R :VZZ004: 0.04020 -0.44919 -0.44437 0.40417 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.009099 :SUM : SUM OF EIGENVALUES = -75.194199054 :XSUM : SUM OF EIGENVALUES = -107.116991879 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.26586429101 Phidc= 5.3758339293 Eimp-TrlogGimp= 2.04959819089 Tr(Sigma*G)/2-Phidc= -4.10996963829 = 8.719653144 sum_i Sigma_oo(i)*n(i)/2= 4.48447881621 *n/2= 4.68754072233 :EORB -1.2083088929 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.645636643 Ry :2S 001: 2S -38.335653647 Ry :2PP001: 2P* -31.803928709 Ry :2P 001: 2P -31.379863287 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 24.725429977 1.590782119 -24.674203124 0.000000000 :1S 002: 1S -2844.606869828 Ry :2S 002: 2S -451.591671024 Ry :2PP002: 2P* -425.805940280 Ry :2P 002: 2P -395.440606285 Ry :3S 002: 3S -95.595906726 Ry :3PP002: 3P* -84.729973260 Ry :3P 002: 3P -78.811455834 Ry :3DD002: 3D* -59.789759224 Ry :3D 002: 3D -58.523588052 Ry :4S 002: 4S -18.301060494 Ry :4PP002: 4P* -14.304219005 Ry :4P 002: 4P -13.046410592 Ry :4DD002: 4D* -6.497896910 Ry :4D 002: 4D -6.279760804 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.407297723 12.232189053 24.526180287 0.000000000 :1S 003: 1S -36.454995082 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 19.526630800 6.434619704 8.392247444 -16.415089476 :1S 004: 1S -36.456743164 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838178 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.658523 0.000000 8473.905115 8571.563638 :RTO002: 2 491.036901 0.000000 537553.495407 538044.532308 :RTO003: 3 14.980507 0.000000 304.060417 319.040924 :RTO004: 4 14.974272 0.000000 304.062002 319.036274 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3275520 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5451465 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6863149 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7317280 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7277578 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00237 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3995186 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5308885 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6875050 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7297237 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7260016 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0128836 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014009 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0021194 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0019779 :DIS : CHARGE DISTANCE ( 0.0128836 for atom 1 spin 1) 0.0040719 :BIG check (qbig,qrms,qtot) 0.429D-02 0.425D-02 0.407D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.655153850257307E-007 20 :PLANE: INTERSTITIAL TOTAL 55.85907 DISTAN 0.216D-01 % :CHARG: CLM CHARGE TOTAL 1.27494 DISTAN 0.107D+00 % :REDuction and DMIX in Broyd: 1.0914 0.2000 :INFO : Dynamic rescale 0.210D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 37 :INFO : Bounds 0.686D-01 0.200D+00 0.168D+01 0.686D-01 :DIRM : MEMORY 8/8 RESCALE 2.102 RED 0.958 PRED 0.049 NEXT 0.060 :INFO : DMIXM and Projections 0.686D-01 0.596D-01 :DIRP : |BROYD|= 0.140D-02 |PRATT|= 0.356D-02 ANGLE= 19.5 DEGREES :DIRB : |BROYD|= 0.254D-02 |PRATT|= 0.831D-02 ANGLE= 35.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3972143 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5310920 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6875863 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7298328 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7260926 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.79529241 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 2.100 -1.671 1.272 0.000 partial forces :FOR003: 3.ATOM 26.855 -26.089 -6.368 0.000 partial forces :FOR004: 4.ATOM 26.466 -10.145 -17.694 16.866 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 1.272 0.000 -1.671 partial forces :FCA003: 3.ATOM -6.368 0.000 -26.089 partial forces :FCA004: 4.ATOM -10.145 -17.694 16.866 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 1.272045567 0.000000000 -1.671130643 partial forces :FGL003: 3.ATOM -6.367636646 0.000000000 -26.089232904 partial forces :FGL004: 4.ATOM -10.145005847 -17.693841138 16.866464599 partial forces ------- LaTiO3.scf0 -------- --------- :ITE060: 60. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23770E+00 :EFG001: EFG = -2.67933 *10**21 V / m**2 V20 TOT/SRF= 2.02570 0.04780 V22 TOT/SRF= -0.17572 -0.01005 V22M TOT/SRF= 1.49947 0.01425 V21 TOT/SRF= -0.11285 0.00214 V21M TOT/SRF= -0.09971 -0.00795 -1.34526 1.49947 -0.11285 -2.67933 0.00000 0.00000 1.49947 -0.99381 -0.09971 0.00000 0.32908 0.00000 -0.11285 -0.09971 2.33907 0.00000 0.00000 2.35026 MAIN DIRECTIONS OF THE EFG 1.0000 0.8889 -0.0521 -0.8893 1.0000 -0.0532 0.0048 0.0995 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 41.7 :ETA001: ASYMM. ETA = 0.75436 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26157E+00 :EFG002: EFG = -10.79070 *10**21 V / m**2 V20 TOT/SRF= 1.50772 0.00500 V22 TOT/SRF= -2.67470 -0.00794 V22M TOT/SRF= -9.55285 -0.03033 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.54518 -9.55285 0.00000 -10.79070 0.00000 0.00000 -9.55285 1.80422 0.00000 0.00000 9.04974 0.00000 0.00000 0.00000 1.74096 0.00000 0.00000 1.74096 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7585 0.0000 0.7585 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.2 :ETA002: ASYMM. ETA = 0.67732 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71781E+00 :EFG003: EFG = 1.42282 *10**21 V / m**2 V20 TOT/SRF= 1.23220 0.64793 V22 TOT/SRF= -0.25454 0.10344 V22M TOT/SRF= 0.18066 0.06302 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.96595 0.18066 0.00000 -1.02355 0.00000 0.00000 0.18066 -0.45687 0.00000 0.00000 -0.39927 0.00000 0.00000 0.00000 1.42282 0.00000 0.00000 1.42282 MAIN DIRECTIONS OF THE EFG 1.0000 0.3188 0.0000 -0.3188 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 17.7 :ETA003: ASYMM. ETA = 0.43876 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71923E+00 :EFG004: EFG = -1.54140 *10**21 V / m**2 V20 TOT/SRF= 0.51841 0.16043 V22 TOT/SRF= 0.55286 0.29594 V22M TOT/SRF= -0.38803 0.05933 V21 TOT/SRF= 0.93831 0.55546 V21M TOT/SRF= 0.79643 -0.02648 0.25355 -0.38803 0.93831 1.44728 0.00000 0.00000 -0.38803 -0.85216 0.79643 0.00000 0.09412 0.00000 0.93831 0.79643 0.59861 0.00000 0.00000 -1.54140 MAIN DIRECTIONS OF THE EFG 0.7125 1.0000 0.5329 0.2261 -0.8483 1.0000 1.0000 -0.5207 -0.6058 :ANG004: ANGLE WITH OLD X-AXIS = 57.8 :ETA004: ASYMM. ETA = 0.87787 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 29.043796689 -3.211356979 28.865711709 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 49.203963554 -38.218176610 -30.990337301 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.543628455 -16.555187887 -26.195798677 33.375559599 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1719188E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1719188E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086388E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086388E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9054162E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9054162E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8207890E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8207890E-03 :DEN : DENSITY INTEGRAL = -29861.95585497 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92610 -0.92610 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31563 -0.31563 :VZERO:v0,v0c,v0x -1.82103 -0.92610 -0.89493 v5,v5c,v5x -1.82103 -0.92610 -0.89493 :VZERY:v0,v0c,v0x -1.24230 -0.31563 -0.92667 v5,v5c,v5x -1.24230 -0.31563 -0.92667 :VZERX:v0,v0c,v0x -1.85727 -0.95809 -0.89918 v5,v5c,v5x -1.85727 -0.95809 -0.89918 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5311 E(BOTTOM)= -3.825 E(TOP)= -3.237 2 3 176 LOCAL ORBITAL :E1_0001: E( 1)= -1.7930 E(BOTTOM)= -2.234 E(TOP)= -1.352 1 2 173 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.192 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6822 E(BOTTOM)= -2.234 E(TOP)= -1.131 4 5 192 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3654 E(BOTTOM)= -1.203 E(TOP)= 0.472 3 4 197 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.368 E(TOP)= -200.000 2 -1 98 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6023 E(BOTTOM)= -1.531 E(TOP)= 0.327 1 2 197 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6024 E(BOTTOM)= -1.531 E(TOP)= 0.326 1 2 195 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4755210 -3.4751997 -3.4749058 -3.4746013 -1.7513291 :EIG00006: -1.7510105 -1.7466106 -1.7462852 -1.7393395 -1.7391851 :EIG00011: -1.7362258 -1.7345536 -1.7261274 -1.7235287 -1.7231409 :EIG00016: -1.7208623 -1.6503503 -1.6444326 -1.6426574 -1.6396155 :EIG00021: -0.7219157 -0.6782569 -0.6733162 -0.6592309 -0.6566483 :EIG00026: -0.6521312 -0.6366645 -0.6339105 -0.6211173 -0.6178051 :EIG00031: -0.6043847 -0.6032250 -0.4564476 -0.4549294 -0.4518450 :EIG00036: -0.4485495 -0.4367951 -0.4300205 -0.4279530 -0.4255779 :EIG00041: -0.4233056 -0.3961960 -0.3768089 -0.3746591 0.2631841 :EIG00046: 0.2649204 0.2753733 0.2875630 0.3222935 0.3232632 :EIG00051: 0.3264608 0.3522390 0.3540939 0.3578504 0.3620179 :EIG00056: 0.3646557 0.3749684 0.3798999 0.3860643 0.3910285 :EIG00061: 0.3951858 0.3984323 0.4070647 0.4255526 0.4463820 :EIG00066: 0.4500604 0.4541808 0.4672381 0.4720246 0.4749063 :EIG00071: 0.4916451 0.5038226 0.5080096 0.5110484 0.5164172 :EIG00076: 0.5209615 0.5327652 0.5428023 0.5470878 0.5510117 :EIG00081: 0.7691115 0.7732958 0.7792017 0.7953238 0.8539860 :EIG00086: 0.8631187 0.8778784 0.8824130 0.8916940 0.8922278 :EIG00091: 0.8950006 0.8961828 0.9025018 0.9033168 0.9068812 :EIG00096: 0.9125341 0.9139734 0.9172580 0.9197208 0.9225092 :EIG00101: 0.9228131 0.9246450 0.9254660 0.9262172 0.9280973 :EIG00106: 0.9314129 0.9335436 0.9339866 0.9350270 0.9368779 :EIG00111: 0.9373721 0.9378443 0.9400297 0.9425631 0.9433672 :EIG00116: 0.9443153 0.9461121 0.9478840 0.9482133 0.9548361 :EIG00121: 0.9588012 0.9701706 0.9772366 0.9795455 0.9848641 :EIG00126: 0.9961823 0.9993422 1.0038481 1.0135924 1.0259718 :EIG00131: 1.0631223 1.0726170 1.0810389 1.0849034 1.0895065 :EIG00136: 1.0971430 1.1126432 1.1205426 1.1403323 1.1702362 :EIG00141: 1.1762963 1.1835926 1.1880642 1.1886053 1.1963555 :EIG00146: 1.2022820 1.2148776 1.2193765 1.2220919 1.3619804 :EIG00151: 1.4348879 1.4362248 1.4946292 1.5265566 1.5660862 :EIG00156: 1.6594688 1.6650805 1.6934753 1.6986380 1.6997118 :EIG00161: 1.7084170 1.7137820 1.7292912 1.7570514 1.7781061 :EIG00166: 1.7838645 1.7879414 1.7918022 1.8023756 1.8280576 :EIG00171: 1.8412416 1.8634190 1.8744923 1.8877078 1.9165555 :EIG00176: 1.9345153 1.9511401 1.9575442 1.9682040 1.9925642 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.544796 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0715 5.9462 1.4815 0.0375 1.9808 1.9823 1.9831 0.2526 0.2797 0.4594 0.2924 0.1974 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9861 -3.4439 5.7797 -1.7199 0.0504 -0.5967 0.0056 -0.5875 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: 0.0853 0.3598 0.1665 0.3680 1.4311 0.6170 0.0319 0.4002 QXX QXY QYY QZZ UP TO R :VZZ001: -1.40763 1.64443 -1.10486 2.51249 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.687896 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9269 5.2201 0.3661 0.1670 1.7424 1.7389 1.7389 0.0633 0.0801 0.0670 0.0754 0.0802 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6366 4.9424 -0.4475 0.0142 -0.6055 0.0048 -0.6009 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: 0.0456 0.4502 0.2778 0.4555 0.3519 0.4341 0.1622 0.4673 QXX QXY QYY QZZ UP TO R :VZZ002: -3.53553 -9.55162 1.79212 1.74341 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.731657 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7053 4.0040 0.0170 0.0041 1.3401 1.3290 1.3349 0.0051 0.0024 0.0015 0.0031 0.0049 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: 1.6912 -0.6239 0.0428 -0.8072 0.0065 -1.2714 0.0018 -1.5298 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: 0.0141 0.3970 3.9611 0.4084 0.0105 0.6036 0.0023 0.5713 QXX QXY QYY QZZ UP TO R :VZZ003: -0.65794 0.10254 0.02341 0.63454 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.727737 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7046 4.0022 0.0158 0.0038 1.3357 1.3354 1.3311 0.0031 0.0026 0.0029 0.0041 0.0033 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: 1.6904 -0.6245 0.0398 -0.8197 0.0061 -1.2963 0.0017 -1.5573 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: 0.0142 0.3942 3.9624 0.4102 0.0097 0.5924 0.0021 0.5578 QXX QXY QYY QZZ UP TO R :VZZ004: 0.03973 -0.44940 -0.44320 0.40347 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.007937 :SUM : SUM OF EIGENVALUES = -75.192396801 :XSUM : SUM OF EIGENVALUES = -107.113913362 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.26586429101 Phidc= 5.3758339293 Eimp-TrlogGimp= 2.04959819089 Tr(Sigma*G)/2-Phidc= -4.10996963829 = 8.719653144 sum_i Sigma_oo(i)*n(i)/2= 4.48447881621 *n/2= 4.68754072233 :EORB -1.2083088929 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.645491753 Ry :2S 001: 2S -38.335489090 Ry :2PP001: 2P* -31.803765825 Ry :2P 001: 2P -31.379700314 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 27.374725280 1.577523608 -27.329233495 0.000000000 :1S 002: 1S -2844.606837634 Ry :2S 002: 2S -451.591638485 Ry :2PP002: 2P* -425.805907776 Ry :2P 002: 2P -395.440573775 Ry :3S 002: 3S -95.595877123 Ry :3PP002: 3P* -84.729943455 Ry :3P 002: 3P -78.811426371 Ry :3DD002: 3D* -59.789729003 Ry :3D 002: 3D -58.523557924 Ry :4S 002: 4S -18.301046796 Ry :4PP002: 4P* -14.304206276 Ry :4P 002: 4P -13.046399113 Ry :4DD002: 4D* -6.497888111 Ry :4D 002: 4D -6.279752437 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.435850761 12.241577635 24.553404733 0.000000000 :1S 003: 1S -36.454935734 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 19.584260151 6.437044636 8.435933667 -16.460337943 :1S 004: 1S -36.456721532 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838173 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.657321 0.000000 8473.905292 8571.562614 :RTO002: 2 491.035332 0.000000 537553.492700 538044.528032 :RTO003: 3 14.980378 0.000000 304.060401 319.040780 :RTO004: 4 14.974189 0.000000 304.062007 319.036196 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3282166 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5447963 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6862777 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7316570 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7277373 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00104 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3972143 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5310920 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6875863 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7298328 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7260926 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0123478 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015031 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0019225 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0018766 :DIS : CHARGE DISTANCE ( 0.0123478 for atom 1 spin 1) 0.0039053 :BIG check (qbig,qrms,qtot) 0.412D-02 0.407D-02 0.391D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.348587518162612E-007 20 :PLANE: INTERSTITIAL TOTAL 55.85467 DISTAN 0.207D-01 % :CHARG: CLM CHARGE TOTAL 1.27495 DISTAN 0.102D+00 % :REDuction and DMIX in Broyd: 1.0918 0.2000 :INFO : Dynamic rescale 0.209D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 38 :INFO : Bounds 0.715D-01 0.200D+00 0.211D+01 0.715D-01 :DIRM : MEMORY 8/8 RESCALE 2.089 RED 0.959 PRED 0.060 NEXT 0.047 :INFO : DMIXM and Projections 0.715D-01 0.474D-01 :DIRP : |BROYD|= 0.109D-02 |PRATT|= 0.353D-02 ANGLE= 57.3 DEGREES :DIRB : |BROYD|= 0.273D-02 |PRATT|= 0.830D-02 ANGLE= 83.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3979618 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5310495 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6875898 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7297429 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7260637 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.79614041 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 2.243 -1.634 1.536 0.000 partial forces :FOR003: 3.ATOM 26.762 -25.977 -6.437 0.000 partial forces :FOR004: 4.ATOM 26.531 -10.118 -17.760 16.915 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 1.536 0.000 -1.634 partial forces :FCA003: 3.ATOM -6.437 0.000 -25.977 partial forces :FCA004: 4.ATOM -10.118 -17.760 16.915 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 1.536478214 0.000000000 -1.633833371 partial forces :FGL003: 3.ATOM -6.436932568 0.000000000 -25.976598975 partial forces :FGL004: 4.ATOM -10.118143251 -17.759865010 16.915221656 partial forces ------- LaTiO3.scf0 -------- --------- :ITE061: 61. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23770E+00 :EFG001: EFG = -2.68332 *10**21 V / m**2 V20 TOT/SRF= 2.02275 0.04777 V22 TOT/SRF= -0.16603 -0.00989 V22M TOT/SRF= 1.50636 0.01446 V21 TOT/SRF= -0.10643 0.00223 V21M TOT/SRF= -0.10990 -0.00813 -1.33386 1.50636 -0.10643 -2.68332 0.00000 0.00000 1.50636 -1.00181 -0.10990 0.00000 0.33596 0.00000 -0.10643 -0.10990 2.33567 0.00000 0.00000 2.34736 MAIN DIRECTIONS OF THE EFG 1.0000 0.8956 -0.0519 -0.8957 1.0000 -0.0562 0.0016 0.1026 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 41.9 :ETA001: ASYMM. ETA = 0.74959 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26158E+00 :EFG002: EFG = -10.78686 *10**21 V / m**2 V20 TOT/SRF= 1.50839 0.00500 V22 TOT/SRF= -2.67084 -0.00796 V22M TOT/SRF= -9.54952 -0.03032 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.54171 -9.54952 0.00000 -10.78686 0.00000 0.00000 -9.54952 1.79997 0.00000 0.00000 9.04511 0.00000 0.00000 0.00000 1.74174 0.00000 0.00000 1.74174 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7587 0.0000 0.7587 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.2 :ETA002: ASYMM. ETA = 0.67706 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71781E+00 :EFG003: EFG = 1.41823 *10**21 V / m**2 V20 TOT/SRF= 1.22823 0.64783 V22 TOT/SRF= -0.25435 0.10343 V22M TOT/SRF= 0.18085 0.06299 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.96347 0.18085 0.00000 -1.02121 0.00000 0.00000 0.18085 -0.45477 0.00000 0.00000 -0.39703 0.00000 0.00000 0.00000 1.41823 0.00000 0.00000 1.41823 MAIN DIRECTIONS OF THE EFG 1.0000 0.3193 0.0000 -0.3193 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 17.7 :ETA003: ASYMM. ETA = 0.44011 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71921E+00 :EFG004: EFG = -1.53849 *10**21 V / m**2 V20 TOT/SRF= 0.51663 0.16054 V22 TOT/SRF= 0.55205 0.29595 V22M TOT/SRF= -0.38762 0.05935 V21 TOT/SRF= 0.93392 0.55549 V21M TOT/SRF= 0.79610 -0.02656 0.25377 -0.38762 0.93392 1.44206 0.00000 0.00000 -0.38762 -0.85032 0.79610 0.00000 0.09642 0.00000 0.93392 0.79610 0.59655 0.00000 0.00000 -1.53849 MAIN DIRECTIONS OF THE EFG 0.7119 1.0000 0.5318 0.2269 -0.8465 1.0000 1.0000 -0.5198 -0.6055 :ANG004: ANGLE WITH OLD X-AXIS = 57.8 :ETA004: ASYMM. ETA = 0.87465 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 22.317694826 -2.074327317 22.221086124 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 49.007780153 -38.094754391 -30.831026636 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.109330869 -16.529697125 -25.902250288 33.025660848 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1719150E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1719150E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086832E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086832E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9067107E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9067107E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8215630E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8215630E-03 :DEN : DENSITY INTEGRAL = -29861.93538604 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92610 -0.92610 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31566 -0.31566 :VZERO:v0,v0c,v0x -1.82104 -0.92610 -0.89493 v5,v5c,v5x -1.82104 -0.92610 -0.89493 :VZERY:v0,v0c,v0x -1.24232 -0.31566 -0.92666 v5,v5c,v5x -1.24232 -0.31566 -0.92666 :VZERX:v0,v0c,v0x -1.85727 -0.95809 -0.89918 v5,v5c,v5x -1.85727 -0.95809 -0.89918 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5311 E(BOTTOM)= -3.825 E(TOP)= -3.237 2 3 180 LOCAL ORBITAL :E1_0001: E( 1)= -1.7931 E(BOTTOM)= -2.234 E(TOP)= -1.352 1 2 178 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.192 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6823 E(BOTTOM)= -2.234 E(TOP)= -1.131 4 5 189 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3654 E(BOTTOM)= -1.203 E(TOP)= 0.472 3 4 191 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.368 E(TOP)= -200.000 2 -1 96 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6024 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 197 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6025 E(BOTTOM)= -1.531 E(TOP)= 0.326 1 2 195 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4755524 -3.4752311 -3.4749373 -3.4746328 -1.7513628 :EIG00006: -1.7510438 -1.7466419 -1.7463183 -1.7393705 -1.7392388 :EIG00011: -1.7362923 -1.7346037 -1.7261280 -1.7235147 -1.7231628 :EIG00016: -1.7208648 -1.6503626 -1.6444446 -1.6426698 -1.6396280 :EIG00021: -0.7219289 -0.6782762 -0.6733354 -0.6592496 -0.6566719 :EIG00026: -0.6521495 -0.6366811 -0.6339306 -0.6211382 -0.6178310 :EIG00031: -0.6044044 -0.6032512 -0.4564547 -0.4549405 -0.4518525 :EIG00036: -0.4485596 -0.4368035 -0.4300277 -0.4279600 -0.4255880 :EIG00041: -0.4233191 -0.3962104 -0.3768191 -0.3746691 0.2631696 :EIG00046: 0.2649074 0.2753596 0.2875512 0.3222681 0.3232509 :EIG00051: 0.3264388 0.3522257 0.3540808 0.3578365 0.3619980 :EIG00056: 0.3646393 0.3749492 0.3798858 0.3860543 0.3910080 :EIG00061: 0.3951729 0.3984134 0.4070498 0.4255270 0.4463603 :EIG00066: 0.4500384 0.4541585 0.4672180 0.4719943 0.4748923 :EIG00071: 0.4916211 0.5038027 0.5079850 0.5110311 0.5163996 :EIG00076: 0.5209464 0.5327412 0.5427777 0.5470697 0.5509919 :EIG00081: 0.7691041 0.7732876 0.7791630 0.7952821 0.8539659 :EIG00086: 0.8630829 0.8778607 0.8823982 0.8916674 0.8922022 :EIG00091: 0.8949840 0.8961512 0.9024734 0.9032854 0.9068517 :EIG00096: 0.9125061 0.9139496 0.9172241 0.9196886 0.9224755 :EIG00101: 0.9227821 0.9246177 0.9254433 0.9261932 0.9280651 :EIG00106: 0.9313802 0.9335116 0.9339580 0.9349934 0.9368444 :EIG00111: 0.9373380 0.9378137 0.9399997 0.9425365 0.9433355 :EIG00116: 0.9442849 0.9460755 0.9478574 0.9481849 0.9548007 :EIG00121: 0.9587825 0.9701448 0.9771988 0.9795225 0.9848490 :EIG00126: 0.9961676 0.9993286 1.0038407 1.0135832 1.0259622 :EIG00131: 1.0631079 1.0726069 1.0810349 1.0848953 1.0895095 :EIG00136: 1.0971359 1.1126270 1.1205356 1.1403125 1.1702274 :EIG00141: 1.1762897 1.1835504 1.1880212 1.1885953 1.1963436 :EIG00146: 1.2022696 1.2148685 1.2193661 1.2220837 1.3619678 :EIG00151: 1.4348672 1.4362096 1.4946136 1.5265500 1.5660762 :EIG00156: 1.6594555 1.6650663 1.6934551 1.6986265 1.6996995 :EIG00161: 1.7083997 1.7137684 1.7292835 1.7570256 1.7780839 :EIG00166: 1.7838586 1.7879309 1.7917831 1.8023617 1.8280535 :EIG00171: 1.8412272 1.8634019 1.8744745 1.8876916 1.9165484 :EIG00176: 1.9345108 1.9511284 1.9575398 1.9682019 1.9925521 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.544838 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0715 5.9462 1.4816 0.0375 1.9808 1.9823 1.9831 0.2526 0.2797 0.4594 0.2924 0.1974 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9861 -3.4439 5.7797 -1.7199 0.0504 -0.5967 0.0056 -0.5876 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: 0.0853 0.3598 0.1665 0.3680 1.4311 0.6170 0.0319 0.4001 QXX QXY QYY QZZ UP TO R :VZZ001: -1.41018 1.64157 -1.10214 2.51231 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.687918 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9269 5.2201 0.3661 0.1670 1.7424 1.7389 1.7389 0.0633 0.0801 0.0670 0.0754 0.0802 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6366 4.9424 -0.4475 0.0142 -0.6056 0.0048 -0.6009 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: 0.0456 0.4502 0.2778 0.4556 0.3519 0.4341 0.1622 0.4673 QXX QXY QYY QZZ UP TO R :VZZ002: -3.53586 -9.55285 1.79341 1.74246 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.731780 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7053 4.0041 0.0170 0.0041 1.3401 1.3290 1.3350 0.0051 0.0024 0.0015 0.0031 0.0049 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: 1.6912 -0.6239 0.0428 -0.8072 0.0065 -1.2714 0.0018 -1.5298 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: 0.0141 0.3971 3.9613 0.4084 0.0105 0.6036 0.0023 0.5713 QXX QXY QYY QZZ UP TO R :VZZ003: -0.65801 0.10234 0.02316 0.63484 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.727761 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7046 4.0022 0.0158 0.0038 1.3357 1.3354 1.3311 0.0031 0.0026 0.0029 0.0041 0.0033 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: 1.6904 -0.6245 0.0398 -0.8198 0.0061 -1.2963 0.0017 -1.5573 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: 0.0142 0.3942 3.9624 0.4102 0.0097 0.5924 0.0021 0.5577 QXX QXY QYY QZZ UP TO R :VZZ004: 0.03993 -0.44955 -0.44348 0.40355 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.008369 :SUM : SUM OF EIGENVALUES = -75.195169947 :XSUM : SUM OF EIGENVALUES = -107.118457315 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.26586429101 Phidc= 5.3758339293 Eimp-TrlogGimp= 2.04959819089 Tr(Sigma*G)/2-Phidc= -4.10996963829 = 8.719653144 sum_i Sigma_oo(i)*n(i)/2= 4.48447881621 *n/2= 4.68754072233 :EORB -1.2083088929 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.645592585 Ry :2S 001: 2S -38.335549017 Ry :2PP001: 2P* -31.803829886 Ry :2P 001: 2P -31.379764091 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 21.354031096 0.518422095 -21.347737177 0.000000000 :1S 002: 1S -2844.606922473 Ry :2S 002: 2S -451.591726910 Ry :2PP002: 2P* -425.805995584 Ry :2P 002: 2P -395.440661796 Ry :3S 002: 3S -95.595963382 Ry :3PP002: 3P* -84.730029951 Ry :3P 002: 3P -78.811512336 Ry :3DD002: 3D* -59.789816088 Ry :3D 002: 3D -58.523644881 Ry :4S 002: 4S -18.301104021 Ry :4PP002: 4P* -14.304261839 Ry :4P 002: 4P -13.046452495 Ry :4DD002: 4D* -6.497937207 Ry :4D 002: 4D -6.279800922 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.332037206 12.108042900 24.503786544 0.000000000 :1S 003: 1S -36.455043148 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 19.390147546 6.400084612 8.303760636 -16.311477496 :1S 004: 1S -36.456734463 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838179 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.657610 0.000000 8473.905827 8571.563438 :RTO002: 2 491.041357 0.000000 537553.496891 538044.538248 :RTO003: 3 14.980711 0.000000 304.060483 319.041194 :RTO004: 4 14.974419 0.000000 304.062022 319.036441 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3278680 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5448378 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6862998 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7317798 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7277607 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00162 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3979618 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5310495 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6875898 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7297429 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7260637 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0124391 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013627 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0021970 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0018968 :DIS : CHARGE DISTANCE ( 0.0124391 for atom 1 spin 1) 0.0039585 :BIG check (qbig,qrms,qtot) 0.415D-02 0.411D-02 0.396D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.318892315121557E-007 20 :PLANE: INTERSTITIAL TOTAL 55.85333 DISTAN 0.206D-01 % :CHARG: CLM CHARGE TOTAL 1.27495 DISTAN 0.103D+00 % :REDuction and DMIX in Broyd: 1.0917 0.2000 :INFO : Dynamic rescale 0.208D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 39 :INFO : Bounds 0.713D-01 0.200D+00 0.211D+01 0.713D-01 :DIRM : MEMORY 8/8 RESCALE 2.077 RED 1.003 PRED 0.047 NEXT 0.047 :INFO : DMIXM and Projections 0.713D-01 0.475D-01 :DIRP : |BROYD|= 0.127D-03 |PRATT|= 0.349D-02 ANGLE= 128.9 DEGREES :DIRB : |BROYD|= 0.292D-03 |PRATT|= 0.829D-02 ANGLE= 98.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3980174 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5310439 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6875881 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7297390 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7260623 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.79577014 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1.784 -1.556 0.873 0.000 partial forces :FOR003: 3.ATOM 26.746 -25.987 -6.327 0.000 partial forces :FOR004: 4.ATOM 26.300 -10.130 -17.598 16.714 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.873 0.000 -1.556 partial forces :FCA003: 3.ATOM -6.327 0.000 -25.987 partial forces :FCA004: 4.ATOM -10.130 -17.598 16.714 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.873348947 0.000000000 -1.555905222 partial forces :FGL003: 3.ATOM -6.327240092 0.000000000 -25.986711491 partial forces :FGL004: 4.ATOM -10.129612513 -17.598489652 16.714183352 partial forces ------- LaTiO3.scf0 -------- --------- :ITE062: 62. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23770E+00 :EFG001: EFG = -2.68309 *10**21 V / m**2 V20 TOT/SRF= 2.02191 0.04775 V22 TOT/SRF= -0.16481 -0.00987 V22M TOT/SRF= 1.50675 0.01447 V21 TOT/SRF= -0.10581 0.00224 V21M TOT/SRF= -0.11093 -0.00815 -1.33216 1.50675 -0.10581 -2.68309 0.00000 0.00000 1.50675 -1.00254 -0.11093 0.00000 0.33663 0.00000 -0.10581 -0.11093 2.33470 0.00000 0.00000 2.34645 MAIN DIRECTIONS OF THE EFG 1.0000 0.8964 -0.0519 -0.8965 1.0000 -0.0565 0.0013 0.1030 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 41.9 :ETA001: ASYMM. ETA = 0.74907 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26158E+00 :EFG002: EFG = -10.78674 *10**21 V / m**2 V20 TOT/SRF= 1.50839 0.00500 V22 TOT/SRF= -2.67065 -0.00796 V22M TOT/SRF= -9.54946 -0.03032 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.54152 -9.54946 0.00000 -10.78674 0.00000 0.00000 -9.54946 1.79978 0.00000 0.00000 9.04500 0.00000 0.00000 0.00000 1.74174 0.00000 0.00000 1.74174 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7587 0.0000 0.7587 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.2 :ETA002: ASYMM. ETA = 0.67706 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71781E+00 :EFG003: EFG = 1.41833 *10**21 V / m**2 V20 TOT/SRF= 1.22831 0.64782 V22 TOT/SRF= -0.25448 0.10343 V22M TOT/SRF= 0.18093 0.06299 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.96365 0.18093 0.00000 -1.02141 0.00000 0.00000 0.18093 -0.45468 0.00000 0.00000 -0.39692 0.00000 0.00000 0.00000 1.41833 0.00000 0.00000 1.41833 MAIN DIRECTIONS OF THE EFG 1.0000 0.3192 0.0000 -0.3192 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 17.7 :ETA003: ASYMM. ETA = 0.44030 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71921E+00 :EFG004: EFG = -1.53852 *10**21 V / m**2 V20 TOT/SRF= 0.51664 0.16055 V22 TOT/SRF= 0.55213 0.29595 V22M TOT/SRF= -0.38758 0.05935 V21 TOT/SRF= 0.93392 0.55549 V21M TOT/SRF= 0.79613 -0.02656 0.25385 -0.38758 0.93392 1.44211 0.00000 0.00000 -0.38758 -0.85041 0.79613 0.00000 0.09641 0.00000 0.93392 0.79613 0.59656 0.00000 0.00000 -1.53852 MAIN DIRECTIONS OF THE EFG 0.7119 1.0000 0.5317 0.2269 -0.8465 1.0000 1.0000 -0.5199 -0.6055 :ANG004: ANGLE WITH OLD X-AXIS = 57.8 :ETA004: ASYMM. ETA = 0.87467 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 22.051783589 -1.992216697 21.961608140 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 49.000197071 -38.095089067 -30.818557753 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.103320144 -16.529527923 -25.899769975 33.019480764 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1719179E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1719179E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086929E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086929E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9067626E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9067626E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8215743E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8215743E-03 :DEN : DENSITY INTEGRAL = -29861.93647924 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92611 -0.92611 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31567 -0.31567 :VZERO:v0,v0c,v0x -1.82104 -0.92611 -0.89493 v5,v5c,v5x -1.82104 -0.92611 -0.89493 :VZERY:v0,v0c,v0x -1.24233 -0.31567 -0.92666 v5,v5c,v5x -1.24233 -0.31567 -0.92666 :VZERX:v0,v0c,v0x -1.85727 -0.95809 -0.89918 v5,v5c,v5x -1.85727 -0.95809 -0.89918 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5311 E(BOTTOM)= -3.825 E(TOP)= -3.237 2 3 186 LOCAL ORBITAL :E1_0001: E( 1)= -1.7931 E(BOTTOM)= -2.234 E(TOP)= -1.352 1 2 177 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.192 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6822 E(BOTTOM)= -2.234 E(TOP)= -1.131 4 5 190 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3654 E(BOTTOM)= -1.203 E(TOP)= 0.472 3 4 195 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.368 E(TOP)= -200.000 2 -1 96 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6024 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 195 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6025 E(BOTTOM)= -1.531 E(TOP)= 0.326 1 2 198 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4755506 -3.4752292 -3.4749354 -3.4746309 -1.7513582 :EIG00006: -1.7510391 -1.7466370 -1.7463136 -1.7393681 -1.7392388 :EIG00011: -1.7362941 -1.7346033 -1.7261274 -1.7235122 -1.7231645 :EIG00016: -1.7208645 -1.6503593 -1.6444413 -1.6426665 -1.6396247 :EIG00021: -0.7219261 -0.6782729 -0.6733319 -0.6592461 -0.6566681 :EIG00026: -0.6521461 -0.6366782 -0.6339276 -0.6211349 -0.6178274 :EIG00031: -0.6044014 -0.6032479 -0.4564516 -0.4549373 -0.4518492 :EIG00036: -0.4485564 -0.4368004 -0.4300243 -0.4279566 -0.4255845 :EIG00041: -0.4233157 -0.3962073 -0.3768157 -0.3746658 0.2631727 :EIG00046: 0.2649099 0.2753622 0.2875557 0.3222693 0.3232548 :EIG00051: 0.3264404 0.3522290 0.3540840 0.3578395 0.3620003 :EIG00056: 0.3646424 0.3749523 0.3798890 0.3860571 0.3910111 :EIG00061: 0.3951769 0.3984160 0.4070530 0.4255305 0.4463637 :EIG00066: 0.4500425 0.4541619 0.4672211 0.4719981 0.4748956 :EIG00071: 0.4916244 0.5038061 0.5079883 0.5110340 0.5164023 :EIG00076: 0.5209493 0.5327442 0.5427806 0.5470734 0.5509951 :EIG00081: 0.7691066 0.7732917 0.7791634 0.7952826 0.8539695 :EIG00086: 0.8630831 0.8778627 0.8824024 0.8916701 0.8922046 :EIG00091: 0.8949878 0.8961532 0.9024758 0.9032874 0.9068546 :EIG00096: 0.9125089 0.9139530 0.9172267 0.9196914 0.9224781 :EIG00101: 0.9227849 0.9246208 0.9254467 0.9261966 0.9280677 :EIG00106: 0.9313831 0.9335141 0.9339609 0.9349958 0.9368470 :EIG00111: 0.9373408 0.9378167 0.9400026 0.9425396 0.9433384 :EIG00116: 0.9442877 0.9460781 0.9478599 0.9481878 0.9548015 :EIG00121: 0.9587854 0.9701475 0.9771996 0.9795250 0.9848521 :EIG00126: 0.9961704 0.9993315 1.0038440 1.0135874 1.0259654 :EIG00131: 1.0631109 1.0726105 1.0810391 1.0848986 1.0895136 :EIG00136: 1.0971396 1.1126296 1.1205383 1.1403147 1.1702305 :EIG00141: 1.1762931 1.1835512 1.1880218 1.1885987 1.1963477 :EIG00146: 1.2022729 1.2148718 1.2193692 1.2220871 1.3619709 :EIG00151: 1.4348699 1.4362127 1.4946168 1.5265535 1.5660793 :EIG00156: 1.6594589 1.6650690 1.6934577 1.6986296 1.6997027 :EIG00161: 1.7084028 1.7137710 1.7292871 1.7570284 1.7780875 :EIG00166: 1.7838625 1.7879348 1.7917860 1.8023653 1.8280576 :EIG00171: 1.8412290 1.8634048 1.8744775 1.8876951 1.9165516 :EIG00176: 1.9345141 1.9511309 1.9575430 1.9682047 1.9925544 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.544996 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0715 5.9463 1.4816 0.0375 1.9809 1.9824 1.9831 0.2526 0.2797 0.4594 0.2924 0.1974 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9861 -3.4439 5.7799 -1.7199 0.0504 -0.5967 0.0056 -0.5875 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: 0.0853 0.3598 0.1665 0.3680 1.4311 0.6170 0.0319 0.4001 QXX QXY QYY QZZ UP TO R :VZZ001: -1.41076 1.64141 -1.10193 2.51268 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.687857 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9269 5.2201 0.3661 0.1670 1.7424 1.7389 1.7388 0.0633 0.0801 0.0670 0.0754 0.0802 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6366 4.9423 -0.4475 0.0142 -0.6056 0.0048 -0.6009 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: 0.0456 0.4502 0.2778 0.4556 0.3519 0.4341 0.1622 0.4673 QXX QXY QYY QZZ UP TO R :VZZ002: -3.53600 -9.55295 1.79349 1.74250 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.731764 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7053 4.0041 0.0170 0.0041 1.3401 1.3290 1.3350 0.0051 0.0024 0.0015 0.0031 0.0049 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: 1.6912 -0.6239 0.0428 -0.8072 0.0065 -1.2714 0.0018 -1.5298 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: 0.0141 0.3971 3.9612 0.4084 0.0105 0.6036 0.0023 0.5713 QXX QXY QYY QZZ UP TO R :VZZ003: -0.65799 0.10233 0.02317 0.63482 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.727745 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7046 4.0022 0.0158 0.0038 1.3357 1.3354 1.3311 0.0031 0.0026 0.0029 0.0041 0.0033 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: 1.6904 -0.6245 0.0398 -0.8198 0.0061 -1.2963 0.0017 -1.5573 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: 0.0142 0.3942 3.9624 0.4102 0.0097 0.5924 0.0021 0.5577 QXX QXY QYY QZZ UP TO R :VZZ004: 0.03991 -0.44956 -0.44351 0.40359 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.008324 :SUM : SUM OF EIGENVALUES = -75.194735433 :XSUM : SUM OF EIGENVALUES = -107.117751051 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.26586429101 Phidc= 5.3758339293 Eimp-TrlogGimp= 2.04959819089 Tr(Sigma*G)/2-Phidc= -4.10996963829 = 8.719653144 sum_i Sigma_oo(i)*n(i)/2= 4.48447881621 *n/2= 4.68754072233 :EORB -1.2083088929 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.645582596 Ry :2S 001: 2S -38.335542512 Ry :2PP001: 2P* -31.803822925 Ry :2P 001: 2P -31.379757162 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 21.120387125 0.440981191 -21.115782910 0.000000000 :1S 002: 1S -2844.606922556 Ry :2S 002: 2S -451.591727334 Ry :2PP002: 2P* -425.805995985 Ry :2P 002: 2P -395.440662208 Ry :3S 002: 3S -95.595963324 Ry :3PP002: 3P* -84.730029922 Ry :3P 002: 3P -78.811512263 Ry :3DD002: 3D* -59.789816140 Ry :3D 002: 3D -58.523644920 Ry :4S 002: 4S -18.301102181 Ry :4PP002: 4P* -14.304259906 Ry :4P 002: 4P -13.046450439 Ry :4DD002: 4D* -6.497934954 Ry :4D 002: 4D -6.279798634 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.330814614 12.109211777 24.501845188 0.000000000 :1S 003: 1S -36.455038523 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 19.389571023 6.401450966 8.304268369 -16.309997451 :1S 004: 1S -36.456726181 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838179 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.657644 0.000000 8473.905773 8571.563417 :RTO002: 2 491.036010 0.000000 537553.497160 538044.533170 :RTO003: 3 14.980557 0.000000 304.060481 319.041038 :RTO004: 4 14.974280 0.000000 304.062015 319.036295 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3278761 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5449964 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6862388 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7317642 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7277450 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00183 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3980174 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5310439 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6875881 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7297390 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7260623 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0125868 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013840 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0021820 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0018728 :DIS : CHARGE DISTANCE ( 0.0125868 for atom 1 spin 1) 0.0039797 :BIG check (qbig,qrms,qtot) 0.420D-02 0.415D-02 0.398D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.349426515470816E-007 20 :PLANE: INTERSTITIAL TOTAL 55.85364 DISTAN 0.207D-01 % :CHARG: CLM CHARGE TOTAL 1.27495 DISTAN 0.104D+00 % :REDuction and DMIX in Broyd: 1.0916 0.2000 :INFO : Dynamic rescale 0.210D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 40 :INFO : Bounds 0.706D-01 0.200D+00 0.657D+00 0.706D-01 :DIRM : MEMORY 8/8 RESCALE 2.098 RED 1.009 PRED 0.047 NEXT 0.152 :INFO : DMIXM and Projections 0.706D-01 0.152D+00 :DIRP : |BROYD|= 0.318D-01 |PRATT|= 0.350D-02 ANGLE= 10.5 DEGREES :DIRB : |BROYD|= 0.528D-01 |PRATT|= 0.831D-02 ANGLE= 34.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3595483 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5348743 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6890242 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7311235 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7275455 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.79582053 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1.767 -1.551 0.846 0.000 partial forces :FOR003: 3.ATOM 26.743 -25.986 -6.317 0.000 partial forces :FOR004: 4.ATOM 26.294 -10.128 -17.596 16.709 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.846 0.000 -1.551 partial forces :FCA003: 3.ATOM -6.317 0.000 -25.986 partial forces :FCA004: 4.ATOM -10.128 -17.596 16.709 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.845825230 0.000000000 -1.551235506 partial forces :FGL003: 3.ATOM -6.316712565 0.000000000 -25.985877290 partial forces :FGL004: 4.ATOM -10.128076957 -17.595501606 16.709483313 partial forces ------- LaTiO3.scf0 -------- --------- :ITE063: 63. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23766E+00 :EFG001: EFG = -2.84950 *10**21 V / m**2 V20 TOT/SRF= 2.13098 0.05058 V22 TOT/SRF= -0.15762 -0.00996 V22M TOT/SRF= 1.61100 0.01686 V21 TOT/SRF= -0.07811 0.00270 V21M TOT/SRF= -0.16135 -0.00907 -1.38794 1.61100 -0.07811 -2.84950 0.00000 0.00000 1.61100 -1.07270 -0.16135 0.00000 0.37420 0.00000 -0.07811 -0.16135 2.46065 0.00000 0.00000 2.47530 MAIN DIRECTIONS OF THE EFG 1.0000 0.9093 -0.0483 -0.9079 1.0000 -0.0674 -0.0129 0.1114 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.3 :ETA001: ASYMM. ETA = 0.73736 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26063E+00 :EFG002: EFG = -10.81401 *10**21 V / m**2 V20 TOT/SRF= 1.50700 0.00515 V22 TOT/SRF= -2.65905 -0.00774 V22M TOT/SRF= -9.58183 -0.03036 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.52912 -9.58183 0.00000 -10.81401 0.00000 0.00000 -9.58183 1.78898 0.00000 0.00000 9.07387 0.00000 0.00000 0.00000 1.74014 0.00000 0.00000 1.74014 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7603 0.0000 0.7603 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.2 :ETA002: ASYMM. ETA = 0.67817 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71740E+00 :EFG003: EFG = 1.47481 *10**21 V / m**2 V20 TOT/SRF= 1.27723 0.64637 V22 TOT/SRF= -0.23551 0.10405 V22M TOT/SRF= 0.17575 0.06282 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97292 0.17575 0.00000 -1.03127 0.00000 0.00000 0.17575 -0.50189 0.00000 0.00000 -0.44354 0.00000 0.00000 0.00000 1.47481 0.00000 0.00000 1.47481 MAIN DIRECTIONS OF THE EFG 1.0000 0.3320 0.0000 -0.3320 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 18.4 :ETA003: ASYMM. ETA = 0.39851 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71848E+00 :EFG004: EFG = -1.55790 *10**21 V / m**2 V20 TOT/SRF= 0.52780 0.16013 V22 TOT/SRF= 0.57724 0.29632 V22M TOT/SRF= -0.38256 0.05920 V21 TOT/SRF= 0.97099 0.55491 V21M TOT/SRF= 0.78938 -0.02717 0.27251 -0.38256 0.97099 1.48874 0.00000 0.00000 -0.38256 -0.88196 0.78938 0.00000 0.06915 0.00000 0.97099 0.78938 0.60946 0.00000 0.00000 -1.55790 MAIN DIRECTIONS OF THE EFG 0.7307 1.0000 0.5276 0.2151 -0.8559 1.0000 1.0000 -0.5466 -0.6006 :ANG004: ANGLE WITH OLD X-AXIS = 57.1 :ETA004: ASYMM. ETA = 0.91122 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 20.396611872 4.270652266 19.944505637 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 47.204955027 -35.517567419 -31.093571422 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 43.593329073 -15.787566811 -25.154738377 31.911913308 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1722286E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1722286E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5091571E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5091571E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9049324E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9049324E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8168905E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8168905E-03 :DEN : DENSITY INTEGRAL = -29861.98111497 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92472 -0.92472 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31498 -0.31498 :VZERO:v0,v0c,v0x -1.81929 -0.92472 -0.89457 v5,v5c,v5x -1.81929 -0.92472 -0.89457 :VZERY:v0,v0c,v0x -1.24112 -0.31498 -0.92614 v5,v5c,v5x -1.24112 -0.31498 -0.92614 :VZERX:v0,v0c,v0x -1.85578 -0.95724 -0.89854 v5,v5c,v5x -1.85578 -0.95724 -0.89854 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5292 E(BOTTOM)= -3.823 E(TOP)= -3.235 2 3 177 LOCAL ORBITAL :E1_0001: E( 1)= -1.7912 E(BOTTOM)= -2.233 E(TOP)= -1.350 1 2 178 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.194 E(TOP)= -200.000 0 -1 105 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6829 E(BOTTOM)= -2.235 E(TOP)= -1.131 4 5 187 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3661 E(BOTTOM)= -1.203 E(TOP)= 0.471 3 4 191 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.367 E(TOP)= -200.000 2 -1 97 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6024 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 191 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6026 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 195 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4735603 -3.4732386 -3.4729441 -3.4726393 -1.7502099 :EIG00006: -1.7498863 -1.7454636 -1.7451452 -1.7376415 -1.7375843 :EIG00011: -1.7346476 -1.7329177 -1.7235647 -1.7209039 -1.7207099 :EIG00016: -1.7182735 -1.6510178 -1.6450290 -1.6433276 -1.6402831 :EIG00021: -0.7222755 -0.6784709 -0.6735534 -0.6594595 -0.6568556 :EIG00026: -0.6523508 -0.6369525 -0.6341311 -0.6213211 -0.6179387 :EIG00031: -0.6045333 -0.6033105 -0.4571052 -0.4555726 -0.4525076 :EIG00036: -0.4492113 -0.4375241 -0.4306835 -0.4286189 -0.4262386 :EIG00041: -0.4239085 -0.3967299 -0.3773723 -0.3752314 0.2630803 :EIG00046: 0.2645681 0.2752847 0.2876785 0.3223281 0.3235195 :EIG00051: 0.3265510 0.3519574 0.3537910 0.3575620 0.3617778 :EIG00056: 0.3644506 0.3748670 0.3797918 0.3859098 0.3908030 :EIG00061: 0.3951201 0.3983183 0.4067470 0.4254959 0.4462581 :EIG00066: 0.4501115 0.4539661 0.4670200 0.4718067 0.4746806 :EIG00071: 0.4914241 0.5035783 0.5077940 0.5108036 0.5162075 :EIG00076: 0.5207123 0.5325120 0.5425997 0.5469796 0.5508301 :EIG00081: 0.7700872 0.7740884 0.7799033 0.7961502 0.8546475 :EIG00086: 0.8639370 0.8784226 0.8831083 0.8919077 0.8921043 :EIG00091: 0.8953112 0.8962783 0.9021859 0.9031379 0.9063031 :EIG00096: 0.9120109 0.9136072 0.9167064 0.9191523 0.9219171 :EIG00101: 0.9222114 0.9241290 0.9251558 0.9260326 0.9275943 :EIG00106: 0.9309139 0.9331775 0.9334543 0.9346962 0.9364068 :EIG00111: 0.9368654 0.9375657 0.9394921 0.9421601 0.9429393 :EIG00116: 0.9439049 0.9456364 0.9476759 0.9483103 0.9553797 :EIG00121: 0.9583828 0.9703192 0.9780059 0.9798796 0.9858799 :EIG00126: 0.9965840 0.9989018 1.0035865 1.0142629 1.0253251 :EIG00131: 1.0625846 1.0720139 1.0821884 1.0842382 1.0893003 :EIG00136: 1.0967705 1.1124390 1.1205582 1.1401352 1.1695930 :EIG00141: 1.1755649 1.1844523 1.1881256 1.1889096 1.1972381 :EIG00146: 1.2020646 1.2143912 1.2188683 1.2214893 1.3615105 :EIG00151: 1.4342499 1.4356638 1.4940832 1.5260996 1.5656317 :EIG00156: 1.6589330 1.6644698 1.6930744 1.6983382 1.6993925 :EIG00161: 1.7080691 1.7133516 1.7286390 1.7566723 1.7779467 :EIG00166: 1.7834077 1.7877193 1.7914935 1.8021970 1.8277336 :EIG00171: 1.8411323 1.8631021 1.8741674 1.8873313 1.9163218 :EIG00176: 1.9341756 1.9507400 1.9572232 1.9676414 1.9922189 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.537732 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0714 5.9460 1.4748 0.0375 1.9807 1.9822 1.9830 0.2516 0.2784 0.4567 0.2915 0.1965 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9861 -3.4419 5.7794 -1.7181 0.0504 -0.5970 0.0056 -0.5878 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: 0.0853 0.3593 0.1666 0.3680 1.4244 0.6169 0.0319 0.4000 QXX QXY QYY QZZ UP TO R :VZZ001: -1.36672 1.59084 -1.07500 2.44172 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.689038 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9270 5.2201 0.3668 0.1674 1.7424 1.7389 1.7388 0.0635 0.0802 0.0672 0.0755 0.0804 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6372 4.9424 -0.4482 0.0142 -0.6057 0.0048 -0.6011 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: 0.0456 0.4501 0.2777 0.4554 0.3526 0.4340 0.1626 0.4674 QXX QXY QYY QZZ UP TO R :VZZ002: -3.53732 -9.56028 1.78531 1.75201 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.731076 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7052 4.0035 0.0170 0.0041 1.3397 1.3284 1.3354 0.0051 0.0024 0.0015 0.0031 0.0049 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: 1.6911 -0.6239 0.0428 -0.8081 0.0065 -1.2711 0.0018 -1.5287 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: 0.0141 0.3969 3.9607 0.4081 0.0105 0.6038 0.0023 0.5713 QXX QXY QYY QZZ UP TO R :VZZ003: -0.64118 0.10231 0.05661 0.58457 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.727298 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0018 0.0158 0.0038 1.3356 1.3350 1.3312 0.0031 0.0026 0.0029 0.0041 0.0033 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: 1.6904 -0.6247 0.0398 -0.8207 0.0061 -1.2963 0.0017 -1.5565 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: 0.0142 0.3939 3.9620 0.4101 0.0097 0.5925 0.0021 0.5577 QXX QXY QYY QZZ UP TO R :VZZ004: 0.03227 -0.45519 -0.42148 0.38921 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 163.987811 :SUM : SUM OF EIGENVALUES = -75.183992561 :XSUM : SUM OF EIGENVALUES = -107.095408116 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.26586429101 Phidc= 5.3758339293 Eimp-TrlogGimp= 2.04959819089 Tr(Sigma*G)/2-Phidc= -4.10996963829 = 8.719653144 sum_i Sigma_oo(i)*n(i)/2= 4.48447881621 *n/2= 4.68754072233 :EORB -1.2083088929 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.643537084 Ry :2S 001: 2S -38.332764156 Ry :2PP001: 2P* -31.801114040 Ry :2P 001: 2P -31.377043996 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 20.548350703 -5.031875516 -19.922724347 0.000000000 :1S 002: 1S -2844.607481332 Ry :2S 002: 2S -451.592261284 Ry :2PP002: 2P* -425.806535446 Ry :2P 002: 2P -395.441199761 Ry :3S 002: 3S -95.596453554 Ry :3PP002: 3P* -84.730522310 Ry :3P 002: 3P -78.812002678 Ry :3DD002: 3D* -59.790312176 Ry :3D 002: 3D -58.524140220 Ry :4S 002: 4S -18.301575328 Ry :4PP002: 4P* -14.304735590 Ry :4P 002: 4P -13.046928376 Ry :4DD002: 4D* -6.498421861 Ry :4D 002: 4D -6.280286789 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.023266058 11.308099190 24.543508331 0.000000000 :1S 003: 1S -36.454706307 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.874831588 6.128922269 7.976374950 -15.971005664 :1S 004: 1S -36.456423208 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838144 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.638591 0.000000 8473.913870 8571.552460 :RTO002: 2 491.037197 0.000000 537553.501109 538044.538305 :RTO003: 3 14.978400 0.000000 304.060722 319.039122 :RTO004: 4 14.971882 0.000000 304.062134 319.034015 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3378168 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5377319 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6874193 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7310757 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7272977 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 411.98111 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3595483 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5348743 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6890242 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7311235 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7275455 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0026039 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013083 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004364 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003099 :DIS : CHARGE DISTANCE ( 0.0026039 for atom 1 spin 1) 0.0009937 :BIG check (qbig,qrms,qtot) 0.868D-03 0.942D-03 0.994D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.345302199235164E-009 20 :PLANE: INTERSTITIAL TOTAL 55.75435 DISTAN 0.262D-02 % :CHARG: CLM CHARGE TOTAL 1.27499 DISTAN 0.228D-01 % :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.215D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 41 :INFO : Bounds 0.141D+00 0.200D+00 0.143D+00 0.141D+00 :DIRM : MEMORY 8/8 RESCALE 2.152 RED 0.205 PRED 0.152 NEXT 0.697 :INFO : DMIXM and Projections 0.141D+00 0.697D+00 :DIRP : |BROYD|= 0.184D-02 |PRATT|= 0.908D-03 ANGLE= 43.5 DEGREES :DIRB : |BROYD|= 0.533D-02 |PRATT|= 0.343D-02 ANGLE= 35.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.141 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3568682 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5354517 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6888476 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7312327 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7276255 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.81046898 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 0.762 -0.761 0.022 0.000 partial forces :FOR003: 3.ATOM 25.080 -24.209 -6.550 0.000 partial forces :FOR004: 4.ATOM 25.348 -9.659 -17.178 15.941 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.022 0.000 -0.761 partial forces :FCA003: 3.ATOM -6.550 0.000 -24.209 partial forces :FCA004: 4.ATOM -9.659 -17.178 15.941 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 0.021781290 0.000000000 -0.761223250 partial forces :FGL003: 3.ATOM -6.550063091 0.000000000 -24.209468229 partial forces :FGL004: 4.ATOM -9.658644542 -17.178363427 15.940907644 partial forces ------- LaTiO3.scf0 -------- --------- :ITE064: 64. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23778E+00 :EFG001: EFG = -2.85376 *10**21 V / m**2 V20 TOT/SRF= 2.14013 0.05083 V22 TOT/SRF= -0.15818 -0.00996 V22M TOT/SRF= 1.60997 0.01683 V21 TOT/SRF= -0.08120 0.00266 V21M TOT/SRF= -0.16085 -0.00917 -1.39379 1.60997 -0.08120 -2.85376 0.00000 0.00000 1.60997 -1.07742 -0.16085 0.00000 0.36777 0.00000 -0.08120 -0.16085 2.47121 0.00000 0.00000 2.48598 MAIN DIRECTIONS OF THE EFG 1.0000 0.9088 -0.0488 -0.9074 1.0000 -0.0672 -0.0122 0.1116 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.3 :ETA001: ASYMM. ETA = 0.74225 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26050E+00 :EFG002: EFG = -10.81879 *10**21 V / m**2 V20 TOT/SRF= 1.50968 0.00517 V22 TOT/SRF= -2.65883 -0.00775 V22M TOT/SRF= -9.58524 -0.03040 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.53045 -9.58524 0.00000 -10.81879 0.00000 0.00000 -9.58524 1.78722 0.00000 0.00000 9.07556 0.00000 0.00000 0.00000 1.74323 0.00000 0.00000 1.74323 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7604 0.0000 0.7604 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.2 :ETA002: ASYMM. ETA = 0.67774 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71742E+00 :EFG003: EFG = 1.47020 *10**21 V / m**2 V20 TOT/SRF= 1.27323 0.64608 V22 TOT/SRF= -0.23256 0.10409 V22M TOT/SRF= 0.17502 0.06284 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.96766 0.17502 0.00000 -1.02616 0.00000 0.00000 0.17502 -0.50254 0.00000 0.00000 -0.44404 0.00000 0.00000 0.00000 1.47020 0.00000 0.00000 1.47020 MAIN DIRECTIONS OF THE EFG 1.0000 0.3343 0.0000 -0.3343 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 18.5 :ETA003: ASYMM. ETA = 0.39595 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71845E+00 :EFG004: EFG = -1.55524 *10**21 V / m**2 V20 TOT/SRF= 0.52682 0.16001 V22 TOT/SRF= 0.57612 0.29627 V22M TOT/SRF= -0.38253 0.05919 V21 TOT/SRF= 0.96693 0.55467 V21M TOT/SRF= 0.78886 -0.02711 0.27196 -0.38253 0.96693 1.48399 0.00000 0.00000 -0.38253 -0.88028 0.78886 0.00000 0.07125 0.00000 0.96693 0.78886 0.60832 0.00000 0.00000 -1.55524 MAIN DIRECTIONS OF THE EFG 0.7297 1.0000 0.5269 0.2156 -0.8543 1.0000 1.0000 -0.5456 -0.6001 :ANG004: ANGLE WITH OLD X-AXIS = 57.2 :ETA004: ASYMM. ETA = 0.90837 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 21.349771908 0.335035681 21.347142938 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 48.105869256 -36.679487904 -31.125388736 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 44.139152175 -16.062291376 -25.376471754 32.346595366 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1722286E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1722286E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5091218E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5091218E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9048869E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9048869E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8166107E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8166107E-03 :DEN : DENSITY INTEGRAL = -29861.96262422 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92464 -0.92464 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31487 -0.31487 :VZERO:v0,v0c,v0x -1.81918 -0.92464 -0.89454 v5,v5c,v5x -1.81918 -0.92464 -0.89454 :VZERY:v0,v0c,v0x -1.24098 -0.31487 -0.92610 v5,v5c,v5x -1.24098 -0.31487 -0.92610 :VZERX:v0,v0c,v0x -1.85567 -0.95718 -0.89849 v5,v5c,v5x -1.85567 -0.95718 -0.89849 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5287 E(BOTTOM)= -3.823 E(TOP)= -3.234 2 3 180 LOCAL ORBITAL :E1_0001: E( 1)= -1.7908 E(BOTTOM)= -2.232 E(TOP)= -1.349 1 2 173 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.194 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6831 E(BOTTOM)= -2.235 E(TOP)= -1.131 4 5 189 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3663 E(BOTTOM)= -1.204 E(TOP)= 0.471 3 4 191 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.367 E(TOP)= -200.000 2 -1 98 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6023 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 196 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6026 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 195 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4730719 -3.4727503 -3.4724556 -3.4721508 -1.7498167 :EIG00006: -1.7494920 -1.7450645 -1.7447461 -1.7371733 -1.7371092 :EIG00011: -1.7341699 -1.7324370 -1.7230860 -1.7204212 -1.7202339 :EIG00016: -1.7177887 -1.6512243 -1.6452205 -1.6435370 -1.6404927 :EIG00021: -0.7223021 -0.6784502 -0.6735387 -0.6594511 -0.6568252 :EIG00026: -0.6523438 -0.6369582 -0.6341139 -0.6212992 -0.6178862 :EIG00031: -0.6045033 -0.6032519 -0.4572651 -0.4557297 -0.4526774 :EIG00036: -0.4493844 -0.4377104 -0.4308438 -0.4287816 -0.4263978 :EIG00041: -0.4240532 -0.3968593 -0.3775051 -0.3753685 0.2631438 :EIG00046: 0.2645632 0.2753491 0.2877933 0.3224298 0.3236600 :EIG00051: 0.3266592 0.3519689 0.3537986 0.3575748 0.3617931 :EIG00056: 0.3644710 0.3749058 0.3798349 0.3859192 0.3908325 :EIG00061: 0.3951725 0.3983552 0.4067526 0.4255617 0.4463009 :EIG00066: 0.4502125 0.4539910 0.4670342 0.4718450 0.4746833 :EIG00071: 0.4914435 0.5035890 0.5078163 0.5108123 0.5162311 :EIG00076: 0.5207124 0.5325231 0.5426246 0.5470229 0.5508633 :EIG00081: 0.7703181 0.7743311 0.7801534 0.7964387 0.8548574 :EIG00086: 0.8641338 0.8785426 0.8832820 0.8917734 0.8922027 :EIG00091: 0.8953351 0.8962559 0.9020543 0.9030999 0.9060661 :EIG00096: 0.9118052 0.9134350 0.9164693 0.9188925 0.9216855 :EIG00101: 0.9219561 0.9238875 0.9249521 0.9259313 0.9273571 :EIG00106: 0.9306957 0.9329823 0.9332219 0.9345413 0.9361817 :EIG00111: 0.9366350 0.9374053 0.9392476 0.9419657 0.9427395 :EIG00116: 0.9436895 0.9454022 0.9474753 0.9482861 0.9554703 :EIG00121: 0.9582320 0.9703139 0.9782291 0.9800119 0.9861427 :EIG00126: 0.9967043 0.9988057 1.0035794 1.0144409 1.0252155 :EIG00131: 1.0625252 1.0719116 1.0824753 1.0841309 1.0892834 :EIG00136: 1.0967188 1.1124447 1.1205795 1.1401343 1.1694788 :EIG00141: 1.1754302 1.1847176 1.1880759 1.1891609 1.1974608 :EIG00146: 1.2020692 1.2143057 1.2187835 1.2213821 1.3614763 :EIG00151: 1.4341982 1.4356227 1.4940250 1.5260479 1.5655855 :EIG00156: 1.6588808 1.6644028 1.6930675 1.6983443 1.6993890 :EIG00161: 1.7080712 1.7133312 1.7285663 1.7566934 1.7779970 :EIG00166: 1.7833859 1.7877515 1.7914932 1.8022553 1.8277302 :EIG00171: 1.8411559 1.8630904 1.8741485 1.8873093 1.9163302 :EIG00176: 1.9341744 1.9507304 1.9572195 1.9676010 1.9922260 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542148 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0714 5.9459 1.4793 0.0375 1.9807 1.9822 1.9830 0.2415 0.2746 0.4940 0.2889 0.1803 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9861 -3.4414 5.7793 -1.7176 0.0503 -0.5970 0.0056 -0.5878 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: 0.0853 0.3572 0.1666 0.3687 1.4289 0.6172 0.0319 0.3999 QXX QXY QYY QZZ UP TO R :VZZ001: -1.81301 2.11297 -1.40625 3.21926 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.689517 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9270 5.2203 0.3669 0.1674 1.7425 1.7390 1.7389 0.0635 0.0801 0.0674 0.0755 0.0803 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6375 4.9426 -0.4484 0.0142 -0.6057 0.0048 -0.6011 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: 0.0456 0.4500 0.2777 0.4557 0.3527 0.4339 0.1627 0.4667 QXX QXY QYY QZZ UP TO R :VZZ002: -3.51155 -9.58891 1.75222 1.75934 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.733092 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7052 4.0053 0.0171 0.0041 1.3397 1.3302 1.3354 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6911 -0.6238 0.0428 -0.8084 0.0065 -1.2711 0.0018 -1.5285 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: 0.0141 0.3967 3.9625 0.4084 0.0106 0.6057 0.0023 0.5756 QXX QXY QYY QZZ UP TO R :VZZ003: -0.58064 0.08952 -0.04942 0.63007 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.728217 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0028 0.0158 0.0038 1.3357 1.3358 1.3313 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6904 -0.6247 0.0398 -0.8209 0.0061 -1.2963 0.0017 -1.5563 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: 0.0142 0.3934 3.9630 0.4100 0.0097 0.5905 0.0021 0.5576 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05503 -0.42066 -0.46125 0.40622 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.029661 :SUM : SUM OF EIGENVALUES = -75.129879417 :XSUM : SUM OF EIGENVALUES = -107.088001905 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.25277329464 Phidc= 5.3606158809 Eimp-TrlogGimp= 2.10479262233 Tr(Sigma*G)/2-Phidc= -4.10784258626 = 8.7259979844 sum_i Sigma_oo(i)*n(i)/2= 4.39911425272 *n/2= 4.67767233719 :EORB -1.20768355109 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.642622302 Ry :2S 001: 2S -38.331969269 Ry :2PP001: 2P* -31.800302924 Ry :2P 001: 2P -31.376234116 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 21.124421857 -1.641480789 -21.060549366 0.000000000 :1S 002: 1S -2844.607884126 Ry :2S 002: 2S -451.592663669 Ry :2PP002: 2P* -425.806938073 Ry :2P 002: 2P -395.441602306 Ry :3S 002: 3S -95.596847291 Ry :3PP002: 3P* -84.730916631 Ry :3P 002: 3P -78.812396012 Ry :3DD002: 3D* -59.790707528 Ry :3D 002: 3D -58.524535304 Ry :4S 002: 4S -18.301918429 Ry :4PP002: 4P* -14.305074927 Ry :4P 002: 4P -13.047263038 Ry :4DD002: 4D* -6.498746252 Ry :4D 002: 4D -6.280609375 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.169142410 11.641845104 24.548518119 0.000000000 :1S 003: 1S -36.454492361 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 19.058018759 6.201560269 8.064433381 -16.115633513 :1S 004: 1S -36.456326424 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838161 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.634114 0.000000 8473.911684 8571.545798 :RTO002: 2 491.051383 0.000000 537553.510781 538044.562164 :RTO003: 3 14.978318 0.000000 304.060560 319.038878 :RTO004: 4 14.971709 0.000000 304.062001 319.033711 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3448147 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5421483 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6878988 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7330916 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7282172 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.02311 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3568682 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5354517 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6888476 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7312327 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7276255 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0057222 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010109 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0022956 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0008495 :DIS : CHARGE DISTANCE ( 0.0057222 for atom 1 spin 1) 0.0021455 :BIG check (qbig,qrms,qtot) 0.191D-02 0.201D-02 0.215D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.326515091388051E-007 20 :PLANE: INTERSTITIAL TOTAL 55.74947 DISTAN 0.207D-01 % :CHARG: CLM CHARGE TOTAL 1.27500 DISTAN 0.131D+00 % :REDuction and DMIX in Broyd: 1.0934 0.2000 :INFO : Dynamic rescale 0.218D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 42 :INFO : Bounds 0.706D-01 0.200D+00 0.945D+00 0.706D-01 :DIRM : MEMORY 8/8 RESCALE 2.182 RED 5.914 PRED 0.697 NEXT 0.106 :INFO : DMIXM and Projections 0.706D-01 0.106D+00 :DIRP : |BROYD|= 0.335D-02 |PRATT|= 0.363D-02 ANGLE= 29.6 DEGREES :DIRB : |BROYD|= 0.627D-02 |PRATT|= 0.101D-01 ANGLE= 27.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3538733 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5356466 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6890236 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7313278 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7277668 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.76911032 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1.338 -1.306 0.287 0.000 partial forces :FOR003: 3.ATOM 25.887 -25.038 -6.577 0.000 partial forces :FOR004: 4.ATOM 25.698 -9.861 -17.312 16.231 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.287 0.000 -1.306 partial forces :FCA003: 3.ATOM -6.577 0.000 -25.038 partial forces :FCA004: 4.ATOM -9.861 -17.312 16.231 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 0.286593572 0.000000000 -1.306445108 partial forces :FGL003: 3.ATOM -6.576870617 0.000000000 -25.037642800 partial forces :FGL004: 4.ATOM -9.860731107 -17.312038373 16.230961853 partial forces ------- LaTiO3.scf0 -------- --------- :ITE065: 65. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23773E+00 :EFG001: EFG = -2.88144 *10**21 V / m**2 V20 TOT/SRF= 2.15544 0.05123 V22 TOT/SRF= -0.15337 -0.00991 V22M TOT/SRF= 1.62908 0.01729 V21 TOT/SRF= -0.07383 0.00278 V21M TOT/SRF= -0.17277 -0.00937 -1.39782 1.62908 -0.07383 -2.88144 0.00000 0.00000 1.62908 -1.09107 -0.17277 0.00000 0.37694 0.00000 -0.07383 -0.17277 2.48889 0.00000 0.00000 2.50451 MAIN DIRECTIONS OF THE EFG 1.0000 0.9132 -0.0481 -0.9114 1.0000 -0.0698 -0.0156 0.1137 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.4 :ETA001: ASYMM. ETA = 0.73837 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26045E+00 :EFG002: EFG = -10.81965 *10**21 V / m**2 V20 TOT/SRF= 1.50994 0.00519 V22 TOT/SRF= -2.65519 -0.00773 V22M TOT/SRF= -9.58699 -0.03040 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.52695 -9.58699 0.00000 -10.81965 0.00000 0.00000 -9.58699 1.78342 0.00000 0.00000 9.07611 0.00000 0.00000 0.00000 1.74353 0.00000 0.00000 1.74353 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7607 0.0000 0.7607 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.3 :ETA002: ASYMM. ETA = 0.67771 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71740E+00 :EFG003: EFG = 1.47525 *10**21 V / m**2 V20 TOT/SRF= 1.27761 0.64599 V22 TOT/SRF= -0.23015 0.10418 V22M TOT/SRF= 0.17465 0.06280 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.96778 0.17465 0.00000 -1.02654 0.00000 0.00000 0.17465 -0.50748 0.00000 0.00000 -0.44871 0.00000 0.00000 0.00000 1.47525 0.00000 0.00000 1.47525 MAIN DIRECTIONS OF THE EFG 1.0000 0.3365 0.0000 -0.3365 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 18.6 :ETA003: ASYMM. ETA = 0.39169 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71837E+00 :EFG004: EFG = -1.55617 *10**21 V / m**2 V20 TOT/SRF= 0.52752 0.16003 V22 TOT/SRF= 0.57926 0.29640 V22M TOT/SRF= -0.38145 0.05918 V21 TOT/SRF= 0.96951 0.55473 V21M TOT/SRF= 0.78764 -0.02724 0.27470 -0.38145 0.96951 1.48760 0.00000 0.00000 -0.38145 -0.88383 0.78764 0.00000 0.06857 0.00000 0.96951 0.78764 0.60913 0.00000 0.00000 -1.55617 MAIN DIRECTIONS OF THE EFG 0.7319 1.0000 0.5256 0.2144 -0.8543 1.0000 1.0000 -0.5487 -0.5991 :ANG004: ANGLE WITH OLD X-AXIS = 57.1 :ETA004: ASYMM. ETA = 0.91187 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 18.338874182 2.569405955 18.157986103 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 47.704949246 -36.212017957 -31.055626512 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 43.824689788 -15.959935463 -25.247433166 32.069471675 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1722887E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1722887E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5092051E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5092051E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9053966E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9053966E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8164749E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8164749E-03 :DEN : DENSITY INTEGRAL = -29861.96904015 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92451 -0.92451 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31487 -0.31487 :VZERO:v0,v0c,v0x -1.81903 -0.92451 -0.89452 v5,v5c,v5x -1.81903 -0.92451 -0.89452 :VZERY:v0,v0c,v0x -1.24092 -0.31487 -0.92605 v5,v5c,v5x -1.24092 -0.31487 -0.92605 :VZERX:v0,v0c,v0x -1.85556 -0.95714 -0.89843 v5,v5c,v5x -1.85556 -0.95714 -0.89843 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5286 E(BOTTOM)= -3.823 E(TOP)= -3.234 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= -1.7907 E(BOTTOM)= -2.232 E(TOP)= -1.349 1 2 171 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.194 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6831 E(BOTTOM)= -2.235 E(TOP)= -1.131 4 5 182 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3663 E(BOTTOM)= -1.204 E(TOP)= 0.471 3 4 191 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.367 E(TOP)= -200.000 2 -1 98 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6023 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 195 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6026 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 190 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4730125 -3.4726908 -3.4723961 -3.4720913 -1.7498640 :EIG00006: -1.7495389 -1.7451100 -1.7447930 -1.7371346 -1.7370937 :EIG00011: -1.7341623 -1.7324183 -1.7229048 -1.7202292 -1.7200775 :EIG00016: -1.7176069 -1.6512393 -1.6452310 -1.6435517 -1.6405070 :EIG00021: -0.7223250 -0.6784644 -0.6735524 -0.6594618 -0.6568357 :EIG00026: -0.6523528 -0.6369780 -0.6341291 -0.6213143 -0.6178956 :EIG00031: -0.6045142 -0.6032577 -0.4572888 -0.4557503 -0.4526976 :EIG00036: -0.4494037 -0.4377363 -0.4308669 -0.4288049 -0.4264209 :EIG00041: -0.4240720 -0.3968746 -0.3775238 -0.3753875 0.2631240 :EIG00046: 0.2645312 0.2753263 0.2877943 0.3223995 0.3236622 :EIG00051: 0.3266372 0.3519464 0.3537723 0.3575456 0.3617726 :EIG00056: 0.3644547 0.3749004 0.3798235 0.3859125 0.3908117 :EIG00061: 0.3951717 0.3983476 0.4067262 0.4255578 0.4462962 :EIG00066: 0.4502129 0.4539795 0.4670254 0.4718312 0.4746760 :EIG00071: 0.4914340 0.5035778 0.5078058 0.5107940 0.5162110 :EIG00076: 0.5206963 0.5325064 0.5426100 0.5470197 0.5508489 :EIG00081: 0.7703617 0.7743386 0.7801342 0.7964251 0.8548567 :EIG00086: 0.8641620 0.8785696 0.8832958 0.8917731 0.8921988 :EIG00091: 0.8953501 0.8962566 0.9020505 0.9030842 0.9060613 :EIG00096: 0.9117991 0.9134362 0.9164660 0.9188923 0.9216753 :EIG00101: 0.9219512 0.9238890 0.9249557 0.9259475 0.9273573 :EIG00106: 0.9306909 0.9329814 0.9332210 0.9345384 0.9361806 :EIG00111: 0.9366345 0.9374128 0.9392481 0.9419665 0.9427407 :EIG00116: 0.9436956 0.9454052 0.9474836 0.9483226 0.9554976 :EIG00121: 0.9582295 0.9703328 0.9782195 0.9800036 0.9861736 :EIG00126: 0.9967194 0.9987904 1.0035599 1.0144680 1.0251841 :EIG00131: 1.0624908 1.0718852 1.0825271 1.0840965 1.0892719 :EIG00136: 1.0967003 1.1124286 1.1205860 1.1401130 1.1694458 :EIG00141: 1.1753959 1.1847152 1.1880519 1.1891491 1.1974973 :EIG00146: 1.2020676 1.2142859 1.2187599 1.2213554 1.3614423 :EIG00151: 1.4341469 1.4355810 1.4939880 1.5260222 1.5655587 :EIG00156: 1.6588486 1.6643594 1.6930280 1.6983140 1.6993644 :EIG00161: 1.7080398 1.7132949 1.7285181 1.7566476 1.7779716 :EIG00166: 1.7833468 1.7877249 1.7914701 1.8022231 1.8276970 :EIG00171: 1.8411437 1.8630674 1.8741265 1.8872789 1.9163111 :EIG00176: 1.9341474 1.9506965 1.9571944 1.9675557 1.9921896 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541883 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0714 5.9459 1.4790 0.0375 1.9807 1.9822 1.9830 0.2415 0.2745 0.4939 0.2889 0.1803 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9861 -3.4414 5.7793 -1.7176 0.0503 -0.5971 0.0056 -0.5879 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: 0.0853 0.3572 0.1666 0.3687 1.4287 0.6172 0.0319 0.4000 QXX QXY QYY QZZ UP TO R :VZZ001: -1.80910 2.10520 -1.40163 3.21073 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.689544 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9270 5.2203 0.3670 0.1674 1.7424 1.7390 1.7389 0.0636 0.0801 0.0674 0.0755 0.0803 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6375 4.9426 -0.4484 0.0142 -0.6057 0.0048 -0.6011 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: 0.0456 0.4499 0.2777 0.4557 0.3528 0.4339 0.1627 0.4667 QXX QXY QYY QZZ UP TO R :VZZ002: -3.51236 -9.59024 1.75188 1.76047 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.733036 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7052 4.0053 0.0171 0.0041 1.3397 1.3302 1.3354 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6911 -0.6238 0.0428 -0.8084 0.0065 -1.2711 0.0018 -1.5284 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: 0.0141 0.3965 3.9625 0.4085 0.0106 0.6056 0.0023 0.5757 QXX QXY QYY QZZ UP TO R :VZZ003: -0.57984 0.08923 -0.04752 0.62736 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.728128 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0028 0.0158 0.0038 1.3357 1.3358 1.3313 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6247 0.0398 -0.8210 0.0061 -1.2963 0.0017 -1.5563 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: 0.0142 0.3934 3.9630 0.4100 0.0097 0.5905 0.0021 0.5576 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05515 -0.42127 -0.46043 0.40529 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.028968 :SUM : SUM OF EIGENVALUES = -75.130551991 :XSUM : SUM OF EIGENVALUES = -107.089019490 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.25277329464 Phidc= 5.3606158809 Eimp-TrlogGimp= 2.10479262233 Tr(Sigma*G)/2-Phidc= -4.10784258626 = 8.7259979844 sum_i Sigma_oo(i)*n(i)/2= 4.39911425272 *n/2= 4.67767233719 :EORB -1.20768355109 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.642627854 Ry :2S 001: 2S -38.331884462 Ry :2PP001: 2P* -31.800227118 Ry :2P 001: 2P -31.376157719 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 18.627291427 -3.617340465 -18.272679986 0.000000000 :1S 002: 1S -2844.607855065 Ry :2S 002: 2S -451.592639692 Ry :2PP002: 2P* -425.806913138 Ry :2P 002: 2P -395.441577716 Ry :3S 002: 3S -95.596829118 Ry :3PP002: 3P* -84.730898198 Ry :3P 002: 3P -78.812377798 Ry :3DD002: 3D* -59.790688763 Ry :3D 002: 3D -58.524516626 Ry :4S 002: 4S -18.301903378 Ry :4PP002: 4P* -14.305060229 Ry :4P 002: 4P -13.047248742 Ry :4DD002: 4D* -6.498733367 Ry :4D 002: 4D -6.280596686 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.065348842 11.451646466 24.523313421 0.000000000 :1S 003: 1S -36.454484247 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.912775246 6.149775350 7.982055178 -16.005003149 :1S 004: 1S -36.456272866 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838156 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.633197 0.000000 8473.912805 8571.546003 :RTO002: 2 491.054013 0.000000 537553.509018 538044.563031 :RTO003: 3 14.978149 0.000000 304.060620 319.038769 :RTO004: 4 14.971388 0.000000 304.062013 319.033401 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3458744 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5418834 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6879257 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7330361 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7281281 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.02228 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3538733 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5356466 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6890236 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7313278 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7277668 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0052814 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010504 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0021735 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0005853 :DIS : CHARGE DISTANCE ( 0.0052814 for atom 1 spin 1) 0.0019352 :BIG check (qbig,qrms,qtot) 0.176D-02 0.185D-02 0.194D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.911155984751419E-007 20 :PLANE: INTERSTITIAL TOTAL 55.74105 DISTAN 0.194D-01 % :CHARG: CLM CHARGE TOTAL 1.27500 DISTAN 0.124D+00 % :REDuction and DMIX in Broyd: 1.0939 0.2000 :INFO : Dynamic rescale 0.222D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 43 :INFO : Bounds 0.742D-01 0.200D+00 0.118D+01 0.742D-01 :DIRM : MEMORY 8/8 RESCALE 2.219 RED 0.951 PRED 0.106 NEXT 0.085 :INFO : DMIXM and Projections 0.742D-01 0.851D-01 :DIRP : |BROYD|= 0.824D-02 |PRATT|= 0.363D-02 ANGLE= 159.3 DEGREES :DIRB : |BROYD|= 0.186D-01 |PRATT|= 0.102D-01 ANGLE= 156.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3597516 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5354650 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6886178 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7311106 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7274344 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.76948671 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1.054 -1.048 -0.115 0.000 partial forces :FOR003: 3.ATOM 25.608 -24.760 -6.532 0.000 partial forces :FOR004: 4.ATOM 25.542 -9.810 -17.265 16.064 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.115 0.000 -1.048 partial forces :FCA003: 3.ATOM -6.532 0.000 -24.760 partial forces :FCA004: 4.ATOM -9.810 -17.265 16.064 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 -0.114693883 0.000000000 -1.047934510 partial forces :FGL003: 3.ATOM -6.532313091 0.000000000 -24.760371491 partial forces :FGL004: 4.ATOM -9.810160113 -17.265377988 16.064468526 partial forces ------- LaTiO3.scf0 -------- --------- :ITE066: 66. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23794E+00 :EFG001: EFG = -2.78870 *10**21 V / m**2 V20 TOT/SRF= 2.09911 0.04979 V22 TOT/SRF= -0.16399 -0.01003 V22M TOT/SRF= 1.56813 0.01581 V21 TOT/SRF= -0.09499 0.00244 V21M TOT/SRF= -0.13815 -0.00876 -1.37592 1.56813 -0.09499 -2.78870 0.00000 0.00000 1.56813 -1.04793 -0.13815 0.00000 0.35143 0.00000 -0.09499 -0.13815 2.42385 0.00000 0.00000 2.43727 MAIN DIRECTIONS OF THE EFG 1.0000 0.9019 -0.0506 -0.9013 1.0000 -0.0624 -0.0057 0.1080 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.1 :ETA001: ASYMM. ETA = 0.74796 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26051E+00 :EFG002: EFG = -10.81689 *10**21 V / m**2 V20 TOT/SRF= 1.50752 0.00511 V22 TOT/SRF= -2.66632 -0.00782 V22M TOT/SRF= -9.58249 -0.03038 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.53669 -9.58249 0.00000 -10.81689 0.00000 0.00000 -9.58249 1.79595 0.00000 0.00000 9.07615 0.00000 0.00000 0.00000 1.74074 0.00000 0.00000 1.74074 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7597 0.0000 0.7597 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.2 :ETA002: ASYMM. ETA = 0.67814 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71740E+00 :EFG003: EFG = 1.46275 *10**21 V / m**2 V20 TOT/SRF= 1.26678 0.64606 V22 TOT/SRF= -0.23839 0.10387 V22M TOT/SRF= 0.17570 0.06292 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.96976 0.17570 0.00000 -1.02752 0.00000 0.00000 0.17570 -0.49298 0.00000 0.00000 -0.43523 0.00000 0.00000 0.00000 1.46275 0.00000 0.00000 1.46275 MAIN DIRECTIONS OF THE EFG 1.0000 0.3287 0.0000 -0.3287 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 18.2 :ETA003: ASYMM. ETA = 0.40492 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71855E+00 :EFG004: EFG = -1.55521 *10**21 V / m**2 V20 TOT/SRF= 0.52566 0.15998 V22 TOT/SRF= 0.56985 0.29588 V22M TOT/SRF= -0.38520 0.05922 V21 TOT/SRF= 0.96399 0.55437 V21M TOT/SRF= 0.79209 -0.02682 0.26636 -0.38520 0.96399 1.47910 0.00000 0.00000 -0.38520 -0.87334 0.79209 0.00000 0.07611 0.00000 0.96399 0.79209 0.60698 0.00000 0.00000 -1.55521 MAIN DIRECTIONS OF THE EFG 0.7257 1.0000 0.5305 0.2179 -0.8556 1.0000 1.0000 -0.5393 -0.6029 :ANG004: ANGLE WITH OLD X-AXIS = 57.3 :ETA004: ASYMM. ETA = 0.90213 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 26.101918569 -3.566213688 25.857151291 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 48.604263869 -37.210722400 -31.268780033 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 44.339802406 -16.128636120 -25.333463482 32.620557970 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1720738E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1720738E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5089877E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5089877E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9035998E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9035998E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8167109E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8167109E-03 :DEN : DENSITY INTEGRAL = -29861.94017547 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92482 -0.92482 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31476 -0.31476 :VZERO:v0,v0c,v0x -1.81937 -0.92482 -0.89455 v5,v5c,v5x -1.81937 -0.92482 -0.89455 :VZERY:v0,v0c,v0x -1.24095 -0.31476 -0.92619 v5,v5c,v5x -1.24095 -0.31476 -0.92619 :VZERX:v0,v0c,v0x -1.85574 -0.95715 -0.89859 v5,v5c,v5x -1.85574 -0.95715 -0.89859 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5286 E(BOTTOM)= -3.823 E(TOP)= -3.234 2 3 183 LOCAL ORBITAL :E1_0001: E( 1)= -1.7907 E(BOTTOM)= -2.232 E(TOP)= -1.349 1 2 175 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.194 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6832 E(BOTTOM)= -2.235 E(TOP)= -1.132 4 5 182 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3663 E(BOTTOM)= -1.204 E(TOP)= 0.471 3 4 193 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.367 E(TOP)= -200.000 2 -1 96 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6023 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 193 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6026 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 192 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4729806 -3.4726589 -3.4723643 -3.4720594 -1.7494800 :EIG00006: -1.7491555 -1.7447286 -1.7444070 -1.7370690 -1.7369525 :EIG00011: -1.7339979 -1.7322848 -1.7233042 -1.7206575 -1.7204013 :EIG00016: -1.7180059 -1.6512758 -1.6452747 -1.6435892 -1.6405455 :EIG00021: -0.7222932 -0.6784624 -0.6735602 -0.6594791 -0.6568645 :EIG00026: -0.6523741 -0.6369493 -0.6341187 -0.6213038 -0.6179175 :EIG00031: -0.6045089 -0.6032847 -0.4572914 -0.4557698 -0.4527176 :EIG00036: -0.4494291 -0.4377406 -0.4308751 -0.4288116 -0.4264316 :EIG00041: -0.4240960 -0.3969001 -0.3775360 -0.3753982 0.2631695 :EIG00046: 0.2646000 0.2753960 0.2877689 0.3225187 0.3236631 :EIG00051: 0.3267297 0.3519783 0.3538214 0.3576122 0.3618007 :EIG00056: 0.3644698 0.3748752 0.3798358 0.3859053 0.3908376 :EIG00061: 0.3951346 0.3983367 0.4067727 0.4255172 0.4462579 :EIG00066: 0.4501717 0.4539604 0.4669988 0.4718051 0.4746530 :EIG00071: 0.4914029 0.5035588 0.5077814 0.5108218 0.5162524 :EIG00076: 0.5207173 0.5325144 0.5426144 0.5469886 0.5508597 :EIG00081: 0.7703123 0.7744232 0.7803011 0.7965807 0.8549476 :EIG00086: 0.8641397 0.8785129 0.8833408 0.8917179 0.8922638 :EIG00091: 0.8953280 0.8962652 0.9020105 0.9031222 0.9060016 :EIG00096: 0.9117497 0.9133868 0.9164016 0.9188184 0.9216320 :EIG00101: 0.9218899 0.9238157 0.9248867 0.9258801 0.9272902 :EIG00106: 0.9306438 0.9329300 0.9331526 0.9345142 0.9361183 :EIG00111: 0.9365710 0.9373509 0.9391757 0.9419107 0.9426772 :EIG00116: 0.9436189 0.9453281 0.9474036 0.9482169 0.9554480 :EIG00121: 0.9581792 0.9702615 0.9783478 0.9800826 0.9861852 :EIG00126: 0.9967014 0.9987834 1.0036001 1.0144465 1.0252028 :EIG00131: 1.0625297 1.0718882 1.0824669 1.0841217 1.0892832 :EIG00136: 1.0967107 1.1124459 1.1205480 1.1401507 1.1694701 :EIG00141: 1.1754133 1.1848359 1.1880771 1.1892958 1.1974482 :EIG00146: 1.2020455 1.2142821 1.2187688 1.2213629 1.3614922 :EIG00151: 1.4342331 1.4356444 1.4940393 1.5260453 1.5655820 :EIG00156: 1.6588751 1.6644309 1.6931064 1.6983743 1.6993959 :EIG00161: 1.7080903 1.7133607 1.7286070 1.7567517 1.7780289 :EIG00166: 1.7834224 1.7877831 1.7914918 1.8023068 1.8277776 :EIG00171: 1.8411564 1.8630896 1.8741442 1.8873288 1.9163352 :EIG00176: 1.9341874 1.9507532 1.9572311 1.9676437 1.9922667 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542045 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0714 5.9460 1.4791 0.0375 1.9807 1.9823 1.9830 0.2413 0.2746 0.4941 0.2888 0.1802 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9861 -3.4414 5.7795 -1.7175 0.0503 -0.5970 0.0056 -0.5878 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: 0.0853 0.3572 0.1666 0.3688 1.4287 0.6172 0.0319 0.3999 QXX QXY QYY QZZ UP TO R :VZZ001: -1.82277 2.12916 -1.41570 3.23846 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.689523 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9270 5.2204 0.3669 0.1675 1.7425 1.7390 1.7389 0.0635 0.0801 0.0674 0.0755 0.0803 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6375 4.9427 -0.4484 0.0142 -0.6057 0.0048 -0.6011 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: 0.0456 0.4501 0.2777 0.4557 0.3527 0.4338 0.1627 0.4668 QXX QXY QYY QZZ UP TO R :VZZ002: -3.51077 -9.58696 1.75516 1.75561 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.733299 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7052 4.0055 0.0171 0.0041 1.3398 1.3303 1.3355 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6911 -0.6239 0.0428 -0.8084 0.0065 -1.2712 0.0018 -1.5285 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: 0.0141 0.3968 3.9627 0.4084 0.0106 0.6057 0.0023 0.5757 QXX QXY QYY QZZ UP TO R :VZZ003: -0.58082 0.09023 -0.05065 0.63147 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.728419 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7046 4.0030 0.0158 0.0038 1.3358 1.3359 1.3313 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6904 -0.6247 0.0398 -0.8210 0.0061 -1.2963 0.0017 -1.5562 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: 0.0142 0.3934 3.9632 0.4101 0.0096 0.5905 0.0021 0.5577 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05333 -0.41959 -0.46042 0.40709 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.029537 :SUM : SUM OF EIGENVALUES = -75.128957519 :XSUM : SUM OF EIGENVALUES = -107.086921776 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.25277329464 Phidc= 5.3606158809 Eimp-TrlogGimp= 2.10479262233 Tr(Sigma*G)/2-Phidc= -4.10784258626 = 8.7259979844 sum_i Sigma_oo(i)*n(i)/2= 4.39911425272 *n/2= 4.67767233719 :EORB -1.20768355109 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.642485944 Ry :2S 001: 2S -38.331908218 Ry :2PP001: 2P* -31.800235102 Ry :2P 001: 2P -31.376166734 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 25.079012555 1.811369396 -25.013512581 0.000000000 :1S 002: 1S -2844.608070584 Ry :2S 002: 2S -451.592828039 Ry :2PP002: 2P* -425.807106851 Ry :2P 002: 2P -395.441769507 Ry :3S 002: 3S -95.596978977 Ry :3PP002: 3P* -84.731049891 Ry :3P 002: 3P -78.812527776 Ry :3DD002: 3D* -59.790843231 Ry :3D 002: 3D -58.524670457 Ry :4S 002: 4S -18.302025401 Ry :4PP002: 4P* -14.305181083 Ry :4P 002: 4P -13.047367974 Ry :4DD002: 4D* -6.498848164 Ry :4D 002: 4D -6.280710797 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.338454595 11.906150583 24.609646034 0.000000000 :1S 003: 1S -36.454612896 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 19.231139898 6.268682859 8.142337117 -16.255543770 :1S 004: 1S -36.456447909 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838169 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.634275 0.000000 8473.910782 8571.545056 :RTO002: 2 491.049593 0.000000 537553.518850 538044.568443 :RTO003: 3 14.978530 0.000000 304.060520 319.039050 :RTO004: 4 14.972452 0.000000 304.062011 319.034463 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3430584 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5420454 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6879050 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7332986 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7284189 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.02341 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3597516 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5354650 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6886178 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7311106 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7274344 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0057999 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009929 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0026813 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0013869 :DIS : CHARGE DISTANCE ( 0.0057999 for atom 1 spin 1) 0.0024496 :BIG check (qbig,qrms,qtot) 0.193D-02 0.214D-02 0.245D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.021992328994999E-007 20 :PLANE: INTERSTITIAL TOTAL 55.75643 DISTAN 0.227D-01 % :CHARG: CLM CHARGE TOTAL 1.27499 DISTAN 0.142D+00 % :REDuction and DMIX in Broyd: 1.0928 0.2000 :INFO : Dynamic rescale 0.225D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 44 :INFO : Bounds 0.648D-01 0.200D+00 0.120D+01 0.648D-01 :DIRM : MEMORY 8/8 RESCALE 2.253 RED 1.146 PRED 0.085 NEXT 0.083 :INFO : DMIXM and Projections 0.648D-01 0.833D-01 :DIRP : |BROYD|= 0.137D-02 |PRATT|= 0.378D-02 ANGLE= 54.7 DEGREES :DIRB : |BROYD|= 0.200D-02 |PRATT|= 0.102D-01 ANGLE= 70.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3586184 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5355012 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6887295 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7311601 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7274773 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.76937124 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1.947 -1.755 0.844 0.000 partial forces :FOR003: 3.ATOM 26.166 -25.305 -6.659 0.000 partial forces :FOR004: 4.ATOM 25.702 -9.860 -17.191 16.365 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.844 0.000 -1.755 partial forces :FCA003: 3.ATOM -6.659 0.000 -25.305 partial forces :FCA004: 4.ATOM -9.860 -17.191 16.365 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.843638710 0.000000000 -1.754844292 partial forces :FGL003: 3.ATOM -6.659133999 0.000000000 -25.304571817 partial forces :FGL004: 4.ATOM -9.859953261 -17.191126365 16.365014200 partial forces ------- LaTiO3.scf0 -------- --------- :ITE067: 67. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23790E+00 :EFG001: EFG = -2.79395 *10**21 V / m**2 V20 TOT/SRF= 2.10205 0.04985 V22 TOT/SRF= -0.16534 -0.01005 V22M TOT/SRF= 1.57156 0.01587 V21 TOT/SRF= -0.09415 0.00245 V21M TOT/SRF= -0.13839 -0.00874 -1.37896 1.57156 -0.09415 -2.79395 0.00000 0.00000 1.57156 -1.04828 -0.13839 0.00000 0.35336 0.00000 -0.09415 -0.13839 2.42724 0.00000 0.00000 2.44060 MAIN DIRECTIONS OF THE EFG 1.0000 0.9014 -0.0503 -0.9007 1.0000 -0.0623 -0.0058 0.1076 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.1 :ETA001: ASYMM. ETA = 0.74706 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26049E+00 :EFG002: EFG = -10.81794 *10**21 V / m**2 V20 TOT/SRF= 1.50675 0.00511 V22 TOT/SRF= -2.66734 -0.00780 V22M TOT/SRF= -9.58375 -0.03037 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.53727 -9.58375 0.00000 -10.81794 0.00000 0.00000 -9.58375 1.79742 0.00000 0.00000 9.07809 0.00000 0.00000 0.00000 1.73985 0.00000 0.00000 1.73985 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7597 0.0000 0.7597 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.2 :ETA002: ASYMM. ETA = 0.67834 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71737E+00 :EFG003: EFG = 1.46757 *10**21 V / m**2 V20 TOT/SRF= 1.27095 0.64610 V22 TOT/SRF= -0.23845 0.10389 V22M TOT/SRF= 0.17563 0.06292 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97223 0.17563 0.00000 -1.02993 0.00000 0.00000 0.17563 -0.49534 0.00000 0.00000 -0.43764 0.00000 0.00000 0.00000 1.46757 0.00000 0.00000 1.46757 MAIN DIRECTIONS OF THE EFG 1.0000 0.3285 0.0000 -0.3285 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 18.2 :ETA003: ASYMM. ETA = 0.40359 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71852E+00 :EFG004: EFG = -1.55744 *10**21 V / m**2 V20 TOT/SRF= 0.52690 0.15998 V22 TOT/SRF= 0.57152 0.29591 V22M TOT/SRF= -0.38508 0.05921 V21 TOT/SRF= 0.96777 0.55441 V21M TOT/SRF= 0.79191 -0.02684 0.26732 -0.38508 0.96777 1.48373 0.00000 0.00000 -0.38508 -0.87573 0.79191 0.00000 0.07371 0.00000 0.96777 0.79191 0.60841 0.00000 0.00000 -1.55744 MAIN DIRECTIONS OF THE EFG 0.7269 1.0000 0.5307 0.2170 -0.8568 1.0000 1.0000 -0.5410 -0.6028 :ANG004: ANGLE WITH OLD X-AXIS = 57.3 :ETA004: ASYMM. ETA = 0.90534 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 27.145959007 -2.663218932 27.015002412 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 48.325995993 -36.770037271 -31.358671015 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 44.164695567 -16.020689889 -25.263350955 32.490320535 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1720797E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1720797E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5089952E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5089952E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9033364E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9033364E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8164589E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8164589E-03 :DEN : DENSITY INTEGRAL = -29861.94419670 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92477 -0.92477 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31475 -0.31475 :VZERO:v0,v0c,v0x -1.81931 -0.92477 -0.89454 v5,v5c,v5x -1.81931 -0.92477 -0.89454 :VZERY:v0,v0c,v0x -1.24092 -0.31475 -0.92617 v5,v5c,v5x -1.24092 -0.31475 -0.92617 :VZERX:v0,v0c,v0x -1.85569 -0.95712 -0.89858 v5,v5c,v5x -1.85569 -0.95712 -0.89858 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5286 E(BOTTOM)= -3.823 E(TOP)= -3.234 2 3 178 LOCAL ORBITAL :E1_0001: E( 1)= -1.7907 E(BOTTOM)= -2.232 E(TOP)= -1.349 1 2 180 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.194 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6832 E(BOTTOM)= -2.235 E(TOP)= -1.132 4 5 186 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3663 E(BOTTOM)= -1.204 E(TOP)= 0.471 3 4 192 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.367 E(TOP)= -200.000 2 -1 96 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6024 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 194 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6027 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 189 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4730227 -3.4727010 -3.4724064 -3.4721015 -1.7495318 :EIG00006: -1.7492074 -1.7447811 -1.7444594 -1.7371168 -1.7370015 :EIG00011: -1.7340461 -1.7323344 -1.7233265 -1.7206808 -1.7204242 :EIG00016: -1.7180281 -1.6512587 -1.6452584 -1.6435715 -1.6405276 :EIG00021: -0.7223160 -0.6784888 -0.6735847 -0.6595020 -0.6568892 :EIG00026: -0.6523968 -0.6369756 -0.6341462 -0.6213311 -0.6179451 :EIG00031: -0.6045380 -0.6033126 -0.4572874 -0.4557651 -0.4527106 :EIG00036: -0.4494206 -0.4377315 -0.4308705 -0.4288067 -0.4264263 :EIG00041: -0.4240920 -0.3968993 -0.3775360 -0.3753974 0.2631363 :EIG00046: 0.2645746 0.2753618 0.2877356 0.3224827 0.3236278 :EIG00051: 0.3266940 0.3519513 0.3537939 0.3575838 0.3617747 :EIG00056: 0.3644451 0.3748525 0.3798082 0.3858824 0.3908101 :EIG00061: 0.3951069 0.3983101 0.4067446 0.4254929 0.4462335 :EIG00066: 0.4501396 0.4539359 0.4669751 0.4717816 0.4746287 :EIG00071: 0.4913799 0.5035345 0.5077574 0.5107936 0.5162210 :EIG00076: 0.5206903 0.5324882 0.5425869 0.5469597 0.5508295 :EIG00081: 0.7702874 0.7743886 0.7802676 0.7965439 0.8549185 :EIG00086: 0.8641215 0.8784989 0.8833192 0.8917331 0.8922514 :EIG00091: 0.8953276 0.8962708 0.9020254 0.9031230 0.9060323 :EIG00096: 0.9117745 0.9134090 0.9164346 0.9188558 0.9216622 :EIG00101: 0.9219247 0.9238492 0.9249153 0.9258962 0.9273246 :EIG00106: 0.9306739 0.9329584 0.9331832 0.9345364 0.9361510 :EIG00111: 0.9366039 0.9373757 0.9392096 0.9419373 0.9427050 :EIG00116: 0.9436512 0.9453637 0.9474342 0.9482287 0.9554450 :EIG00121: 0.9581930 0.9702644 0.9783198 0.9800598 0.9861552 :EIG00126: 0.9966820 0.9987821 1.0035840 1.0144228 1.0251964 :EIG00131: 1.0625145 1.0718788 1.0824335 1.0841133 1.0892696 :EIG00136: 1.0966982 1.1124286 1.1205355 1.1401376 1.1694641 :EIG00141: 1.1754086 1.1848002 1.1880622 1.1892602 1.1974184 :EIG00146: 1.2020296 1.2142738 1.2187594 1.2213555 1.3614719 :EIG00151: 1.4342139 1.4356234 1.4940229 1.5260286 1.5655652 :EIG00156: 1.6588575 1.6644128 1.6930851 1.6983513 1.6993743 :EIG00161: 1.7080675 1.7133406 1.7285894 1.7567236 1.7779980 :EIG00166: 1.7833986 1.7877558 1.7914704 1.8022759 1.8277547 :EIG00171: 1.8411376 1.8630725 1.8741286 1.8873113 1.9163132 :EIG00176: 1.9341639 1.9507318 1.9572088 1.9676217 1.9922430 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541989 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0714 5.9459 1.4792 0.0375 1.9807 1.9822 1.9830 0.2414 0.2746 0.4941 0.2888 0.1803 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9861 -3.4414 5.7793 -1.7176 0.0503 -0.5970 0.0056 -0.5878 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: 0.0853 0.3572 0.1666 0.3687 1.4288 0.6172 0.0319 0.3999 QXX QXY QYY QZZ UP TO R :VZZ001: -1.82215 2.12841 -1.41596 3.23811 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.689388 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9270 5.2203 0.3669 0.1674 1.7424 1.7389 1.7389 0.0635 0.0801 0.0674 0.0755 0.0803 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6375 4.9426 -0.4484 0.0142 -0.6057 0.0048 -0.6011 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: 0.0456 0.4501 0.2777 0.4557 0.3527 0.4338 0.1627 0.4667 QXX QXY QYY QZZ UP TO R :VZZ002: -3.51161 -9.58688 1.75546 1.75615 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.733346 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7052 4.0055 0.0171 0.0041 1.3398 1.3303 1.3355 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6911 -0.6239 0.0428 -0.8084 0.0065 -1.2712 0.0018 -1.5285 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: 0.0141 0.3967 3.9627 0.4084 0.0106 0.6057 0.0023 0.5756 QXX QXY QYY QZZ UP TO R :VZZ003: -0.58096 0.09012 -0.05085 0.63181 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.728458 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7046 4.0030 0.0158 0.0038 1.3358 1.3359 1.3314 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6904 -0.6247 0.0398 -0.8210 0.0061 -1.2963 0.0017 -1.5562 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: 0.0142 0.3935 3.9632 0.4100 0.0096 0.5904 0.0021 0.5577 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05352 -0.41958 -0.46065 0.40713 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.030010 :SUM : SUM OF EIGENVALUES = -75.132358489 :XSUM : SUM OF EIGENVALUES = -107.092862470 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.25277329464 Phidc= 5.3606158809 Eimp-TrlogGimp= 2.10479262233 Tr(Sigma*G)/2-Phidc= -4.10784258626 = 8.7259979844 sum_i Sigma_oo(i)*n(i)/2= 4.39911425272 *n/2= 4.67767233719 :EORB -1.20768355109 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.642664663 Ry :2S 001: 2S -38.332006594 Ry :2PP001: 2P* -31.800342777 Ry :2P 001: 2P -31.376273761 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 26.126511507 1.057288607 -26.105109545 0.000000000 :1S 002: 1S -2844.607979712 Ry :2S 002: 2S -451.592736987 Ry :2PP002: 2P* -425.807015642 Ry :2P 002: 2P -395.441678348 Ry :3S 002: 3S -95.596893350 Ry :3PP002: 3P* -84.730963942 Ry :3P 002: 3P -78.812442312 Ry :3DD002: 3D* -59.790756610 Ry :3D 002: 3D -58.524583977 Ry :4S 002: 4S -18.301960534 Ry :4PP002: 4P* -14.305117605 Ry :4P 002: 4P -13.047306251 Ry :4DD002: 4D* -6.498790187 Ry :4D 002: 4D -6.280653418 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.300867603 11.784118187 24.626650816 0.000000000 :1S 003: 1S -36.454662970 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 19.172056466 6.236270653 8.110525584 -16.214069577 :1S 004: 1S -36.456513034 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838163 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.634391 0.000000 8473.911948 8571.546339 :RTO002: 2 491.046749 0.000000 537553.514929 538044.561678 :RTO003: 3 14.978846 0.000000 304.060590 319.039436 :RTO004: 4 14.972547 0.000000 304.062102 319.034649 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3431186 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5419885 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6877696 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7333462 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7284579 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.02320 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3586184 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5355012 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6887295 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7311601 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7274773 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0057528 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010935 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0027409 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0014678 :DIS : CHARGE DISTANCE ( 0.0057528 for atom 1 spin 1) 0.0025045 :BIG check (qbig,qrms,qtot) 0.192D-02 0.215D-02 0.250D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.904858803273021E-007 20 :PLANE: INTERSTITIAL TOTAL 55.75253 DISTAN 0.224D-01 % :CHARG: CLM CHARGE TOTAL 1.27499 DISTAN 0.142D+00 % :REDuction and DMIX in Broyd: 1.0929 0.2000 :INFO : Dynamic rescale 0.229D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 45 :INFO : Bounds 0.651D-01 0.200D+00 0.170D+01 0.651D-01 :DIRM : MEMORY 8/8 RESCALE 2.285 RED 0.995 PRED 0.083 NEXT 0.059 :INFO : DMIXM and Projections 0.651D-01 0.589D-01 :DIRP : |BROYD|= 0.383D-02 |PRATT|= 0.380D-02 ANGLE= 130.9 DEGREES :DIRB : |BROYD|= 0.730D-02 |PRATT|= 0.102D-01 ANGLE= 120.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3610237 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5356477 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6884193 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7309572 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7273599 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.76886248 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1.846 -1.606 0.910 0.000 partial forces :FOR003: 3.ATOM 25.877 -24.986 -6.732 0.000 partial forces :FOR004: 4.ATOM 25.590 -9.784 -17.153 16.276 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.910 0.000 -1.606 partial forces :FCA003: 3.ATOM -6.732 0.000 -24.986 partial forces :FCA004: 4.ATOM -9.784 -17.153 16.276 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 0.909892867 0.000000000 -1.605930325 partial forces :FGL003: 3.ATOM -6.732020199 0.000000000 -24.985919084 partial forces :FGL004: 4.ATOM -9.784419236 -17.152825371 16.276250958 partial forces ------- LaTiO3.scf0 -------- --------- :ITE068: 68. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23810E+00 :EFG001: EFG = -2.75949 *10**21 V / m**2 V20 TOT/SRF= 2.07477 0.04930 V22 TOT/SRF= -0.15209 -0.00987 V22M TOT/SRF= 1.55406 0.01554 V21 TOT/SRF= -0.09446 0.00243 V21M TOT/SRF= -0.14191 -0.00883 -1.34996 1.55406 -0.09446 -2.75949 0.00000 0.00000 1.55406 -1.04578 -0.14191 0.00000 0.34973 0.00000 -0.09446 -0.14191 2.39574 0.00000 0.00000 2.40976 MAIN DIRECTIONS OF THE EFG 1.0000 0.9081 -0.0517 -0.9074 1.0000 -0.0643 -0.0067 0.1113 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.3 :ETA001: ASYMM. ETA = 0.74653 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26048E+00 :EFG002: EFG = -10.81035 *10**21 V / m**2 V20 TOT/SRF= 1.50792 0.00510 V22 TOT/SRF= -2.66074 -0.00790 V22M TOT/SRF= -9.57701 -0.03040 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.53134 -9.57701 0.00000 -10.81035 0.00000 0.00000 -9.57701 1.79014 0.00000 0.00000 9.06915 0.00000 0.00000 0.00000 1.74120 0.00000 0.00000 1.74120 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7601 0.0000 0.7601 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.2 :ETA002: ASYMM. ETA = 0.67786 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71743E+00 :EFG003: EFG = 1.44623 *10**21 V / m**2 V20 TOT/SRF= 1.25247 0.64571 V22 TOT/SRF= -0.23964 0.10376 V22M TOT/SRF= 0.17612 0.06292 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.96275 0.17612 0.00000 -1.02051 0.00000 0.00000 0.17612 -0.48348 0.00000 0.00000 -0.42572 0.00000 0.00000 0.00000 1.44623 0.00000 0.00000 1.44623 MAIN DIRECTIONS OF THE EFG 1.0000 0.3279 0.0000 -0.3279 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 18.2 :ETA003: ASYMM. ETA = 0.41127 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71860E+00 :EFG004: EFG = -1.54807 *10**21 V / m**2 V20 TOT/SRF= 0.52061 0.16006 V22 TOT/SRF= 0.56312 0.29564 V22M TOT/SRF= -0.38611 0.05924 V21 TOT/SRF= 0.95094 0.55410 V21M TOT/SRF= 0.79382 -0.02677 0.26255 -0.38611 0.95094 1.46271 0.00000 0.00000 -0.38611 -0.86369 0.79382 0.00000 0.08536 0.00000 0.95094 0.79382 0.60114 0.00000 0.00000 -1.54807 MAIN DIRECTIONS OF THE EFG 0.7211 1.0000 0.5305 0.2215 -0.8521 1.0000 1.0000 -0.5323 -0.6041 :ANG004: ANGLE WITH OLD X-AXIS = 57.5 :ETA004: ASYMM. ETA = 0.88972 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 17.752520085 -4.468356848 17.180970766 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 49.039644830 -38.129283276 -30.839009744 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 44.373449937 -16.329934584 -25.225640298 32.649707003 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1720170E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1720170E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5090224E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5090224E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9046597E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9046597E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8177370E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8177370E-03 :DEN : DENSITY INTEGRAL = -29861.92767908 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92494 -0.92494 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31470 -0.31470 :VZERO:v0,v0c,v0x -1.81948 -0.92494 -0.89455 v5,v5c,v5x -1.81948 -0.92494 -0.89455 :VZERY:v0,v0c,v0x -1.24091 -0.31470 -0.92621 v5,v5c,v5x -1.24091 -0.31470 -0.92621 :VZERX:v0,v0c,v0x -1.85577 -0.95714 -0.89863 v5,v5c,v5x -1.85577 -0.95714 -0.89863 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5283 E(BOTTOM)= -3.823 E(TOP)= -3.234 2 3 176 LOCAL ORBITAL :E1_0001: E( 1)= -1.7904 E(BOTTOM)= -2.232 E(TOP)= -1.349 1 2 179 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.194 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6833 E(BOTTOM)= -2.235 E(TOP)= -1.132 4 5 186 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3664 E(BOTTOM)= -1.204 E(TOP)= 0.471 3 4 187 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.367 E(TOP)= -200.000 2 -1 95 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6023 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 193 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6025 E(BOTTOM)= -1.531 E(TOP)= 0.326 1 2 194 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4727040 -3.4723822 -3.4720877 -3.4717828 -1.7491195 :EIG00006: -1.7487940 -1.7443629 -1.7440419 -1.7367965 -1.7366782 :EIG00011: -1.7337308 -1.7320056 -1.7231589 -1.7205011 -1.7202578 :EIG00016: -1.7178600 -1.6513615 -1.6453547 -1.6436767 -1.6406335 :EIG00021: -0.7222368 -0.6784124 -0.6735247 -0.6594474 -0.6568467 :EIG00026: -0.6523415 -0.6368787 -0.6340568 -0.6212440 -0.6178832 :EIG00031: -0.6044354 -0.6032441 -0.4573364 -0.4558270 -0.4527783 :EIG00036: -0.4494973 -0.4378057 -0.4309258 -0.4288617 -0.4264885 :EIG00041: -0.4241530 -0.3969391 -0.3775668 -0.3754301 0.2632641 :EIG00046: 0.2646664 0.2755130 0.2878414 0.3226607 0.3237716 :EIG00051: 0.3268681 0.3520388 0.3538911 0.3576943 0.3618592 :EIG00056: 0.3645213 0.3749058 0.3799068 0.3859624 0.3908927 :EIG00061: 0.3951840 0.3983925 0.4068420 0.4255307 0.4462793 :EIG00066: 0.4502225 0.4539855 0.4670256 0.4718039 0.4746970 :EIG00071: 0.4914173 0.5035897 0.5078030 0.5108993 0.5163477 :EIG00076: 0.5207933 0.5325644 0.5426689 0.5470435 0.5509308 :EIG00081: 0.7704475 0.7746160 0.7804814 0.7967701 0.8551057 :EIG00086: 0.8642343 0.8785719 0.8834830 0.8916473 0.8923530 :EIG00091: 0.8953632 0.8962733 0.9019461 0.9031276 0.9058840 :EIG00096: 0.9116513 0.9133159 0.9162742 0.9186821 0.9215126 :EIG00101: 0.9217596 0.9236966 0.9247872 0.9258432 0.9271677 :EIG00106: 0.9305370 0.9328315 0.9330388 0.9344512 0.9359998 :EIG00111: 0.9364546 0.9372758 0.9390531 0.9418200 0.9425764 :EIG00116: 0.9435084 0.9451980 0.9472998 0.9482009 0.9554836 :EIG00121: 0.9581161 0.9702473 0.9785069 0.9802002 0.9863557 :EIG00126: 0.9967829 0.9987636 1.0036486 1.0145673 1.0251770 :EIG00131: 1.0625325 1.0718717 1.0826378 1.0840999 1.0893223 :EIG00136: 1.0967286 1.1124813 1.1205786 1.1401757 1.1694460 :EIG00141: 1.1753783 1.1850312 1.1881027 1.1894903 1.1975816 :EIG00146: 1.2020825 1.2142733 1.2187653 1.2213460 1.3615202 :EIG00151: 1.4342406 1.4356648 1.4940518 1.5260651 1.5655967 :EIG00156: 1.6588779 1.6644515 1.6931421 1.6984264 1.6994329 :EIG00161: 1.7081269 1.7133930 1.7286309 1.7568117 1.7781130 :EIG00166: 1.7834726 1.7878558 1.7915205 1.8023940 1.8278463 :EIG00171: 1.8411974 1.8631062 1.8741564 1.8873564 1.9163821 :EIG00176: 1.9342323 1.9507844 1.9572746 1.9676819 1.9923179 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541124 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0714 5.9459 1.4783 0.0375 1.9807 1.9822 1.9830 0.2411 0.2745 0.4939 0.2887 0.1801 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9861 -3.4411 5.7793 -1.7173 0.0503 -0.5969 0.0056 -0.5877 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: 0.0853 0.3571 0.1666 0.3689 1.4280 0.6173 0.0319 0.4000 QXX QXY QYY QZZ UP TO R :VZZ001: -1.82842 2.13241 -1.41467 3.24309 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.689828 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9270 5.2204 0.3670 0.1676 1.7425 1.7390 1.7390 0.0636 0.0801 0.0674 0.0755 0.0804 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6376 4.9428 -0.4485 0.0142 -0.6056 0.0048 -0.6010 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: 0.0456 0.4502 0.2776 0.4558 0.3528 0.4339 0.1628 0.4669 QXX QXY QYY QZZ UP TO R :VZZ002: -3.50970 -9.58841 1.75812 1.75158 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.733456 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7052 4.0057 0.0171 0.0041 1.3398 1.3303 1.3356 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6911 -0.6239 0.0428 -0.8085 0.0065 -1.2712 0.0018 -1.5284 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: 0.0141 0.3968 3.9629 0.4085 0.0106 0.6057 0.0023 0.5758 QXX QXY QYY QZZ UP TO R :VZZ003: -0.57970 0.09062 -0.04863 0.62833 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.728277 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7046 4.0029 0.0158 0.0038 1.3358 1.3358 1.3313 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6904 -0.6246 0.0398 -0.8211 0.0061 -1.2962 0.0017 -1.5560 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: 0.0142 0.3935 3.9631 0.4101 0.0096 0.5905 0.0021 0.5578 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05158 -0.41967 -0.45801 0.40643 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.027063 :SUM : SUM OF EIGENVALUES = -75.118422791 :XSUM : SUM OF EIGENVALUES = -107.069149945 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.25277329464 Phidc= 5.3606158809 Eimp-TrlogGimp= 2.10479262233 Tr(Sigma*G)/2-Phidc= -4.10784258626 = 8.7259979844 sum_i Sigma_oo(i)*n(i)/2= 4.39911425272 *n/2= 4.67767233719 :EORB -1.20768355109 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.641862001 Ry :2S 001: 2S -38.331456445 Ry :2PP001: 2P* -31.799762748 Ry :2P 001: 2P -31.375695833 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 17.290225988 2.454002817 -17.115191641 0.000000000 :1S 002: 1S -2844.608408211 Ry :2S 002: 2S -451.593159012 Ry :2PP002: 2P* -425.807440045 Ry :2P 002: 2P -395.442101939 Ry :3S 002: 3S -95.597275029 Ry :3PP002: 3P* -84.731347854 Ry :3P 002: 3P -78.812823277 Ry :3DD002: 3D* -59.791145026 Ry :3D 002: 3D -58.524971474 Ry :4S 002: 4S -18.302239519 Ry :4PP002: 4P* -14.305390897 Ry :4P 002: 4P -13.047572050 Ry :4DD002: 4D* -6.499041108 Ry :4D 002: 4D -6.280901867 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.372909302 12.120922778 24.543011117 0.000000000 :1S 003: 1S -36.454595740 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 19.245714658 6.326123719 8.128664439 -16.257383117 :1S 004: 1S -36.456206237 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838186 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.632845 0.000000 8473.908191 8571.541035 :RTO002: 2 491.061942 0.000000 537553.534663 538044.596605 :RTO003: 3 14.978972 0.000000 304.060379 319.039351 :RTO004: 4 14.972060 0.000000 304.061701 319.033761 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3431299 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5411239 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6882098 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7334563 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7282766 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.02050 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3610237 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5356477 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6884193 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7309572 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7273599 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0048116 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009886 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0029206 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0010485 :DIS : CHARGE DISTANCE ( 0.0048116 for atom 1 spin 1) 0.0021636 :BIG check (qbig,qrms,qtot) 0.160D-02 0.187D-02 0.216D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.125057414894559E-007 20 :PLANE: INTERSTITIAL TOTAL 55.76093 DISTAN 0.230D-01 % :CHARG: CLM CHARGE TOTAL 1.27498 DISTAN 0.143D+00 % :REDuction and DMIX in Broyd: 1.0927 0.2000 :INFO : Dynamic rescale 0.232D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 46 :INFO : Bounds 0.643D-01 0.200D+00 0.170D+01 0.643D-01 :DIRM : MEMORY 8/8 RESCALE 2.317 RED 1.012 PRED 0.059 NEXT 0.059 :INFO : DMIXM and Projections 0.643D-01 0.588D-01 :DIRP : |BROYD|= 0.440D-03 |PRATT|= 0.391D-02 ANGLE= 121.8 DEGREES :DIRB : |BROYD|= 0.781D-03 |PRATT|= 0.102D-01 ANGLE= 111.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3615110 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5355647 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6884284 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7309398 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7273447 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.77161313 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 2.015 -2.014 0.066 0.000 partial forces :FOR003: 3.ATOM 26.760 -26.008 -6.296 0.000 partial forces :FOR004: 4.ATOM 25.712 -10.004 -17.097 16.392 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.066 0.000 -2.014 partial forces :FCA003: 3.ATOM -6.296 0.000 -26.008 partial forces :FCA004: 4.ATOM -10.004 -17.097 16.392 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 0.065779125 0.000000000 -2.014354031 partial forces :FGL003: 3.ATOM -6.295998627 0.000000000 -26.008360498 partial forces :FGL004: 4.ATOM -10.003810865 -17.096975859 16.392323886 partial forces ------- LaTiO3.scf0 -------- --------- :ITE069: 69. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23808E+00 :EFG001: EFG = -2.75921 *10**21 V / m**2 V20 TOT/SRF= 2.07399 0.04928 V22 TOT/SRF= -0.15181 -0.00987 V22M TOT/SRF= 1.55426 0.01555 V21 TOT/SRF= -0.09406 0.00243 V21M TOT/SRF= -0.14229 -0.00882 -1.34923 1.55426 -0.09406 -2.75921 0.00000 0.00000 1.55426 -1.04561 -0.14229 0.00000 0.35033 0.00000 -0.09406 -0.14229 2.39484 0.00000 0.00000 2.40887 MAIN DIRECTIONS OF THE EFG 1.0000 0.9083 -0.0517 -0.9076 1.0000 -0.0644 -0.0068 0.1114 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.3 :ETA001: ASYMM. ETA = 0.74606 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26050E+00 :EFG002: EFG = -10.80938 *10**21 V / m**2 V20 TOT/SRF= 1.50769 0.00510 V22 TOT/SRF= -2.66016 -0.00790 V22M TOT/SRF= -9.57631 -0.03039 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.53063 -9.57631 0.00000 -10.80938 0.00000 0.00000 -9.57631 1.78970 0.00000 0.00000 9.06845 0.00000 0.00000 0.00000 1.74093 0.00000 0.00000 1.74093 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7601 0.0000 0.7601 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.2 :ETA002: ASYMM. ETA = 0.67789 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71744E+00 :EFG003: EFG = 1.44539 *10**21 V / m**2 V20 TOT/SRF= 1.25175 0.64574 V22 TOT/SRF= -0.23980 0.10376 V22M TOT/SRF= 0.17620 0.06291 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.96250 0.17620 0.00000 -1.02027 0.00000 0.00000 0.17620 -0.48290 0.00000 0.00000 -0.42512 0.00000 0.00000 0.00000 1.44539 0.00000 0.00000 1.44539 MAIN DIRECTIONS OF THE EFG 1.0000 0.3279 0.0000 -0.3279 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 18.2 :ETA003: ASYMM. ETA = 0.41175 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71861E+00 :EFG004: EFG = -1.54766 *10**21 V / m**2 V20 TOT/SRF= 0.52032 0.16008 V22 TOT/SRF= 0.56279 0.29565 V22M TOT/SRF= -0.38611 0.05924 V21 TOT/SRF= 0.95026 0.55413 V21M TOT/SRF= 0.79391 -0.02678 0.26238 -0.38611 0.95026 1.46186 0.00000 0.00000 -0.38611 -0.86319 0.79391 0.00000 0.08581 0.00000 0.95026 0.79391 0.60081 0.00000 0.00000 -1.54766 MAIN DIRECTIONS OF THE EFG 0.7209 1.0000 0.5305 0.2218 -0.8519 1.0000 1.0000 -0.5319 -0.6042 :ANG004: ANGLE WITH OLD X-AXIS = 57.5 :ETA004: ASYMM. ETA = 0.88911 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 17.079804189 -3.981049513 16.609363501 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 48.973768850 -38.075378130 -30.800902839 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 44.359465784 -16.322113561 -25.233042186 32.628888973 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1720189E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1720189E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5090282E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5090282E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9047561E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9047561E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8178443E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8178443E-03 :DEN : DENSITY INTEGRAL = -29861.93165726 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92495 -0.92495 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31472 -0.31472 :VZERO:v0,v0c,v0x -1.81950 -0.92495 -0.89455 v5,v5c,v5x -1.81950 -0.92495 -0.89455 :VZERY:v0,v0c,v0x -1.24094 -0.31472 -0.92622 v5,v5c,v5x -1.24094 -0.31472 -0.92622 :VZERX:v0,v0c,v0x -1.85579 -0.95715 -0.89864 v5,v5c,v5x -1.85579 -0.95715 -0.89864 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5284 E(BOTTOM)= -3.823 E(TOP)= -3.234 2 3 183 LOCAL ORBITAL :E1_0001: E( 1)= -1.7905 E(BOTTOM)= -2.232 E(TOP)= -1.349 1 2 181 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.194 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6832 E(BOTTOM)= -2.235 E(TOP)= -1.132 4 5 187 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3664 E(BOTTOM)= -1.204 E(TOP)= 0.471 3 4 189 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.367 E(TOP)= -200.000 2 -1 92 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6023 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 196 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6025 E(BOTTOM)= -1.531 E(TOP)= 0.326 1 2 193 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4727630 -3.4724412 -3.4721467 -3.4718417 -1.7491705 :EIG00006: -1.7488450 -1.7444145 -1.7440936 -1.7368512 -1.7367342 :EIG00011: -1.7337872 -1.7320622 -1.7232134 -1.7205560 -1.7203124 :EIG00016: -1.7179153 -1.6513338 -1.6453289 -1.6436487 -1.6406055 :EIG00021: -0.7222274 -0.6784070 -0.6735185 -0.6594405 -0.6568412 :EIG00026: -0.6523344 -0.6368711 -0.6340511 -0.6212389 -0.6178803 :EIG00031: -0.6044314 -0.6032420 -0.4573136 -0.4558040 -0.4527542 :EIG00036: -0.4494729 -0.4377802 -0.4309026 -0.4288384 -0.4264654 :EIG00041: -0.4241311 -0.3969189 -0.3775463 -0.3754092 0.2632641 :EIG00046: 0.2646720 0.2755119 0.2878366 0.3226543 0.3237628 :EIG00051: 0.3268613 0.3520442 0.3538965 0.3576987 0.3618639 :EIG00056: 0.3645254 0.3749083 0.3799083 0.3859671 0.3908963 :EIG00061: 0.3951863 0.3983959 0.4068480 0.4255313 0.4462825 :EIG00066: 0.4502208 0.4539908 0.4670319 0.4718083 0.4747042 :EIG00071: 0.4914232 0.5035963 0.5078086 0.5109054 0.5163525 :EIG00076: 0.5208003 0.5325707 0.5426741 0.5470475 0.5509353 :EIG00081: 0.7704221 0.7745883 0.7804517 0.7967362 0.8550821 :EIG00086: 0.8642134 0.8785611 0.8834640 0.8916661 0.8923437 :EIG00091: 0.8953629 0.8962777 0.9019649 0.9031330 0.9059142 :EIG00096: 0.9116781 0.9133382 0.9163041 0.9187144 0.9215421 :EIG00101: 0.9217916 0.9237272 0.9248143 0.9258559 0.9271975 :EIG00106: 0.9305648 0.9328579 0.9330685 0.9344698 0.9360288 :EIG00111: 0.9364832 0.9372961 0.9390841 0.9418454 0.9426020 :EIG00116: 0.9435354 0.9452273 0.9473254 0.9482046 0.9554746 :EIG00121: 0.9581370 0.9702513 0.9784837 0.9801841 0.9863261 :EIG00126: 0.9967717 0.9987789 1.0036528 1.0145490 1.0251945 :EIG00131: 1.0625448 1.0718896 1.0826070 1.0841177 1.0893277 :EIG00136: 1.0967395 1.1124855 1.1205800 1.1401797 1.1694642 :EIG00141: 1.1753991 1.1850023 1.1881145 1.1894617 1.1975604 :EIG00146: 1.2020860 1.2142884 1.2187804 1.2213638 1.3615298 :EIG00151: 1.4342517 1.4356752 1.4940640 1.5260769 1.5656077 :EIG00156: 1.6588901 1.6644642 1.6931479 1.6984308 1.6994389 :EIG00161: 1.7081324 1.7133999 1.7286440 1.7568148 1.7781142 :EIG00166: 1.7834804 1.7878574 1.7915266 1.8023924 1.8278511 :EIG00171: 1.8411992 1.8631128 1.8741639 1.8873641 1.9163863 :EIG00176: 1.9342376 1.9507901 1.9572800 1.9676910 1.9923214 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541427 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0714 5.9460 1.4785 0.0375 1.9807 1.9822 1.9830 0.2412 0.2746 0.4939 0.2887 0.1801 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9861 -3.4411 5.7794 -1.7173 0.0503 -0.5969 0.0056 -0.5877 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: 0.0853 0.3571 0.1666 0.3689 1.4282 0.6173 0.0319 0.4000 QXX QXY QYY QZZ UP TO R :VZZ001: -1.82902 2.13277 -1.41492 3.24394 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.689689 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9270 5.2203 0.3670 0.1676 1.7425 1.7390 1.7389 0.0635 0.0801 0.0674 0.0755 0.0804 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6376 4.9427 -0.4485 0.0142 -0.6056 0.0048 -0.6010 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: 0.0456 0.4502 0.2776 0.4558 0.3528 0.4339 0.1628 0.4668 QXX QXY QYY QZZ UP TO R :VZZ002: -3.51008 -9.58851 1.75854 1.75153 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.733459 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7052 4.0057 0.0171 0.0041 1.3398 1.3303 1.3356 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6911 -0.6239 0.0428 -0.8085 0.0065 -1.2712 0.0018 -1.5284 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: 0.0141 0.3968 3.9629 0.4085 0.0106 0.6057 0.0023 0.5758 QXX QXY QYY QZZ UP TO R :VZZ003: -0.58018 0.09056 -0.04944 0.62963 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.728277 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7046 4.0029 0.0158 0.0038 1.3358 1.3358 1.3313 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6904 -0.6246 0.0398 -0.8211 0.0061 -1.2962 0.0017 -1.5561 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: 0.0142 0.3935 3.9631 0.4101 0.0096 0.5905 0.0021 0.5578 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05188 -0.41959 -0.45864 0.40675 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.027547 :SUM : SUM OF EIGENVALUES = -75.118782962 :XSUM : SUM OF EIGENVALUES = -107.069845101 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.25277329464 Phidc= 5.3606158809 Eimp-TrlogGimp= 2.10479262233 Tr(Sigma*G)/2-Phidc= -4.10784258626 = 8.7259979844 sum_i Sigma_oo(i)*n(i)/2= 4.39911425272 *n/2= 4.67767233719 :EORB -1.20768355109 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.641945279 Ry :2S 001: 2S -38.331543112 Ry :2PP001: 2P* -31.799849334 Ry :2P 001: 2P -31.375782411 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 16.731183952 2.023843097 -16.608328500 0.000000000 :1S 002: 1S -2844.608360172 Ry :2S 002: 2S -451.593112310 Ry :2PP002: 2P* -425.807393108 Ry :2P 002: 2P -395.442055088 Ry :3S 002: 3S -95.597230100 Ry :3PP002: 3P* -84.731302825 Ry :3P 002: 3P -78.812778371 Ry :3DD002: 3D* -59.791099870 Ry :3D 002: 3D -58.524926356 Ry :4S 002: 4S -18.302199142 Ry :4PP002: 4P* -14.305350817 Ry :4P 002: 4P -13.047532350 Ry :4DD002: 4D* -6.499002307 Ry :4D 002: 4D -6.280863209 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.358778066 12.099834263 24.537659792 0.000000000 :1S 003: 1S -36.454595360 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 19.235231372 6.323055690 8.126333533 -16.247331965 :1S 004: 1S -36.456194699 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838185 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.633398 0.000000 8473.908202 8571.541600 :RTO002: 2 491.062293 0.000000 537553.533650 538044.595943 :RTO003: 3 14.978960 0.000000 304.060373 319.039333 :RTO004: 4 14.972177 0.000000 304.061688 319.033865 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3430886 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5414273 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6880709 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7334586 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7282774 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.02114 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3615110 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5355647 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6884284 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7309398 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7273447 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0051624 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009799 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0029302 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0010481 :DIS : CHARGE DISTANCE ( 0.0051624 for atom 1 spin 1) 0.0022338 :BIG check (qbig,qrms,qtot) 0.172D-02 0.196D-02 0.223D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.195620494891545E-007 20 :PLANE: INTERSTITIAL TOTAL 55.76227 DISTAN 0.232D-01 % :CHARG: CLM CHARGE TOTAL 1.27498 DISTAN 0.144D+00 % :REDuction and DMIX in Broyd: 1.0926 0.2000 :INFO : Dynamic rescale 0.235D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 47 :INFO : Bounds 0.639D-01 0.200D+00 0.168D+01 0.639D-01 :DIRM : MEMORY 8/8 RESCALE 2.350 RED 1.007 PRED 0.059 NEXT 0.060 :INFO : DMIXM and Projections 0.639D-01 0.596D-01 :DIRP : |BROYD|= 0.349D-03 |PRATT|= 0.397D-02 ANGLE= 65.5 DEGREES :DIRB : |BROYD|= 0.850D-03 |PRATT|= 0.102D-01 ANGLE= 61.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3615862 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5355125 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6884395 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7309483 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7273515 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.77124734 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1.957 -1.957 0.001 0.000 partial forces :FOR003: 3.ATOM 26.720 -25.976 -6.263 0.000 partial forces :FOR004: 4.ATOM 25.709 -9.999 -17.107 16.382 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.001 0.000 -1.957 partial forces :FCA003: 3.ATOM -6.263 0.000 -25.976 partial forces :FCA004: 4.ATOM -9.999 -17.107 16.382 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 0.001035001 0.000000000 -1.957206416 partial forces :FGL003: 3.ATOM -6.263243047 0.000000000 -25.975543867 partial forces :FGL004: 4.ATOM -9.999057871 -17.106708653 16.381557008 partial forces ------- LaTiO3.scf0 -------- --------- :ITE070: 70. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23806E+00 :EFG001: EFG = -2.76325 *10**21 V / m**2 V20 TOT/SRF= 2.07736 0.04934 V22 TOT/SRF= -0.15294 -0.00988 V22M TOT/SRF= 1.55626 0.01559 V21 TOT/SRF= -0.09394 0.00244 V21M TOT/SRF= -0.14213 -0.00883 -1.35230 1.55626 -0.09394 -2.76325 0.00000 0.00000 1.55626 -1.04643 -0.14213 0.00000 0.35054 0.00000 -0.09394 -0.14213 2.39873 0.00000 0.00000 2.41270 MAIN DIRECTIONS OF THE EFG 1.0000 0.9078 -0.0515 -0.9070 1.0000 -0.0643 -0.0068 0.1110 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.3 :ETA001: ASYMM. ETA = 0.74628 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26051E+00 :EFG002: EFG = -10.81050 *10**21 V / m**2 V20 TOT/SRF= 1.50798 0.00510 V22 TOT/SRF= -2.66116 -0.00789 V22M TOT/SRF= -9.57701 -0.03039 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.53179 -9.57701 0.00000 -10.81050 0.00000 0.00000 -9.57701 1.79053 0.00000 0.00000 9.06923 0.00000 0.00000 0.00000 1.74127 0.00000 0.00000 1.74127 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7600 0.0000 0.7600 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.2 :ETA002: ASYMM. ETA = 0.67786 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71744E+00 :EFG003: EFG = 1.44784 *10**21 V / m**2 V20 TOT/SRF= 1.25386 0.64580 V22 TOT/SRF= -0.23969 0.10377 V22M TOT/SRF= 0.17620 0.06291 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.96361 0.17620 0.00000 -1.02140 0.00000 0.00000 0.17620 -0.48423 0.00000 0.00000 -0.42644 0.00000 0.00000 0.00000 1.44784 0.00000 0.00000 1.44784 MAIN DIRECTIONS OF THE EFG 1.0000 0.3280 0.0000 -0.3280 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 18.2 :ETA003: ASYMM. ETA = 0.41093 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71861E+00 :EFG004: EFG = -1.54872 *10**21 V / m**2 V20 TOT/SRF= 0.52114 0.16007 V22 TOT/SRF= 0.56391 0.29569 V22M TOT/SRF= -0.38593 0.05924 V21 TOT/SRF= 0.95219 0.55418 V21M TOT/SRF= 0.79359 -0.02678 0.26303 -0.38593 0.95219 1.46435 0.00000 0.00000 -0.38593 -0.86479 0.79359 0.00000 0.08437 0.00000 0.95219 0.79359 0.60176 0.00000 0.00000 -1.54872 MAIN DIRECTIONS OF THE EFG 0.7216 1.0000 0.5304 0.2212 -0.8523 1.0000 1.0000 -0.5331 -0.6039 :ANG004: ANGLE WITH OLD X-AXIS = 57.5 :ETA004: ASYMM. ETA = 0.89104 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 18.192451500 -3.975097059 17.752855966 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 48.949927537 -37.995632457 -30.861421226 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 44.372184987 -16.308976321 -25.256090233 32.634919917 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1720282E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1720282E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5090194E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5090194E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9046535E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9046535E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8177053E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8177053E-03 :DEN : DENSITY INTEGRAL = -29861.93194921 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92495 -0.92495 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31474 -0.31474 :VZERO:v0,v0c,v0x -1.81950 -0.92495 -0.89455 v5,v5c,v5x -1.81950 -0.92495 -0.89455 :VZERY:v0,v0c,v0x -1.24095 -0.31474 -0.92622 v5,v5c,v5x -1.24095 -0.31474 -0.92622 :VZERX:v0,v0c,v0x -1.85580 -0.95716 -0.89864 v5,v5c,v5x -1.85580 -0.95716 -0.89864 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5284 E(BOTTOM)= -3.823 E(TOP)= -3.234 2 3 182 LOCAL ORBITAL :E1_0001: E( 1)= -1.7905 E(BOTTOM)= -2.232 E(TOP)= -1.349 1 2 179 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.194 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6832 E(BOTTOM)= -2.235 E(TOP)= -1.132 4 5 184 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3664 E(BOTTOM)= -1.204 E(TOP)= 0.471 3 4 191 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.367 E(TOP)= -200.000 2 -1 94 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6023 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 193 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6025 E(BOTTOM)= -1.531 E(TOP)= 0.326 1 2 193 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4728100 -3.4724883 -3.4721938 -3.4718888 -1.7492278 :EIG00006: -1.7489025 -1.7444725 -1.7441516 -1.7368957 -1.7367805 :EIG00011: -1.7338336 -1.7321090 -1.7232420 -1.7205851 -1.7203421 :EIG00016: -1.7179442 -1.6513214 -1.6453175 -1.6436362 -1.6405929 :EIG00021: -0.7222312 -0.6784113 -0.6735211 -0.6594426 -0.6568423 :EIG00026: -0.6523366 -0.6368769 -0.6340565 -0.6212443 -0.6178836 :EIG00031: -0.6044382 -0.6032463 -0.4573053 -0.4557941 -0.4527440 :EIG00036: -0.4494618 -0.4377693 -0.4308937 -0.4288295 -0.4264558 :EIG00041: -0.4241217 -0.3969115 -0.3775400 -0.3754028 0.2632523 :EIG00046: 0.2646666 0.2754976 0.2878265 0.3226345 0.3237471 :EIG00051: 0.3268420 0.3520392 0.3538904 0.3576908 0.3618589 :EIG00056: 0.3645209 0.3749057 0.3799011 0.3859627 0.3908914 :EIG00061: 0.3951811 0.3983901 0.4068423 0.4255298 0.4462812 :EIG00066: 0.4502132 0.4539895 0.4670310 0.4718094 0.4747020 :EIG00071: 0.4914236 0.5035953 0.5078082 0.5108985 0.5163426 :EIG00076: 0.5207938 0.5325673 0.5426693 0.5470421 0.5509280 :EIG00081: 0.7703995 0.7745584 0.7804218 0.7967052 0.8550568 :EIG00086: 0.8641955 0.8785503 0.8834409 0.8916745 0.8923276 :EIG00091: 0.8953550 0.8962727 0.9019721 0.9031296 0.9059280 :EIG00096: 0.9116896 0.9133454 0.9163190 0.9187300 0.9215562 :EIG00101: 0.9218068 0.9237406 0.9248252 0.9258578 0.9272111 :EIG00106: 0.9305764 0.9328682 0.9330815 0.9344745 0.9360420 :EIG00111: 0.9364959 0.9373028 0.9390980 0.9418548 0.9426130 :EIG00116: 0.9435471 0.9452418 0.9473362 0.9482026 0.9554648 :EIG00121: 0.9581448 0.9702508 0.9784574 0.9801647 0.9862986 :EIG00126: 0.9967586 0.9987826 1.0036472 1.0145302 1.0252013 :EIG00131: 1.0625475 1.0718954 1.0825805 1.0841239 1.0893244 :EIG00136: 1.0967396 1.1124823 1.1205763 1.1401765 1.1694706 :EIG00141: 1.1754075 1.1849702 1.1881139 1.1894293 1.1975398 :EIG00146: 1.2020822 1.2142925 1.2187839 1.2213694 1.3615292 :EIG00151: 1.4342546 1.4356762 1.4940656 1.5260770 1.5656087 :EIG00156: 1.6588933 1.6644657 1.6931447 1.6984259 1.6994361 :EIG00161: 1.7081294 1.7133980 1.7286444 1.7568089 1.7781037 :EIG00166: 1.7834767 1.7878496 1.7915248 1.8023822 1.8278436 :EIG00171: 1.8411941 1.8631124 1.8741639 1.8873620 1.9163819 :EIG00176: 1.9342344 1.9507888 1.9572767 1.9676895 1.9923168 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541474 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0714 5.9459 1.4786 0.0375 1.9807 1.9822 1.9830 0.2412 0.2746 0.4940 0.2887 0.1801 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9861 -3.4412 5.7793 -1.7174 0.0503 -0.5969 0.0056 -0.5877 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: 0.0853 0.3571 0.1666 0.3689 1.4283 0.6172 0.0319 0.4000 QXX QXY QYY QZZ UP TO R :VZZ001: -1.82858 2.13225 -1.41478 3.24336 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.689729 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9270 5.2204 0.3670 0.1676 1.7425 1.7390 1.7390 0.0635 0.0801 0.0674 0.0755 0.0804 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6376 4.9428 -0.4485 0.0142 -0.6056 0.0048 -0.6010 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: 0.0456 0.4502 0.2776 0.4558 0.3528 0.4339 0.1628 0.4668 QXX QXY QYY QZZ UP TO R :VZZ002: -3.51003 -9.58822 1.75811 1.75192 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.733452 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7052 4.0057 0.0171 0.0041 1.3398 1.3303 1.3355 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6911 -0.6239 0.0428 -0.8084 0.0065 -1.2712 0.0018 -1.5284 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: 0.0141 0.3968 3.9629 0.4085 0.0106 0.6057 0.0023 0.5757 QXX QXY QYY QZZ UP TO R :VZZ003: -0.58037 0.09051 -0.04985 0.63021 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.728282 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7046 4.0029 0.0158 0.0038 1.3358 1.3358 1.3313 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6904 -0.6246 0.0398 -0.8211 0.0061 -1.2962 0.0017 -1.5561 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: 0.0142 0.3935 3.9631 0.4101 0.0096 0.5905 0.0021 0.5577 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05214 -0.41957 -0.45904 0.40689 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.027965 :SUM : SUM OF EIGENVALUES = -75.120182410 :XSUM : SUM OF EIGENVALUES = -107.072165318 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.25277329464 Phidc= 5.3606158809 Eimp-TrlogGimp= 2.10479262233 Tr(Sigma*G)/2-Phidc= -4.10784258626 = 8.7259979844 sum_i Sigma_oo(i)*n(i)/2= 4.39911425272 *n/2= 4.67767233719 :EORB -1.20768355109 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.642028812 Ry :2S 001: 2S -38.331609740 Ry :2PP001: 2P* -31.799917970 Ry :2P 001: 2P -31.375850905 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 17.756816874 2.038552735 -17.639411788 0.000000000 :1S 002: 1S -2844.608318890 Ry :2S 002: 2S -451.593073288 Ry :2PP002: 2P* -425.807353496 Ry :2P 002: 2P -395.442015681 Ry :3S 002: 3S -95.597197820 Ry :3PP002: 3P* -84.731270197 Ry :3P 002: 3P -78.812746139 Ry :3DD002: 3D* -59.791066573 Ry :3D 002: 3D -58.524893193 Ry :4S 002: 4S -18.302176936 Ry :4PP002: 4P* -14.305329002 Ry :4P 002: 4P -13.047511097 Ry :4DD002: 4D* -6.498982008 Ry :4D 002: 4D -6.280843084 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.357044703 12.083719879 24.543667386 0.000000000 :1S 003: 1S -36.454606773 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 19.238208849 6.319175680 8.131247800 -16.249907928 :1S 004: 1S -36.456224082 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838183 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.633472 0.000000 8473.908456 8571.541928 :RTO002: 2 491.056910 0.000000 537553.531526 538044.588436 :RTO003: 3 14.978975 0.000000 304.060400 319.039375 :RTO004: 4 14.972145 0.000000 304.061731 319.033877 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3430297 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5414735 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6881110 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7334517 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7282818 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.02143 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3615862 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5355125 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6884395 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7309483 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7273515 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0052299 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009597 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0029307 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0010745 :DIS : CHARGE DISTANCE ( 0.0052299 for atom 1 spin 1) 0.0022539 :BIG check (qbig,qrms,qtot) 0.174D-02 0.198D-02 0.225D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.191262290653336E-007 20 :PLANE: INTERSTITIAL TOTAL 55.76239 DISTAN 0.232D-01 % :CHARG: CLM CHARGE TOTAL 1.27498 DISTAN 0.144D+00 % :REDuction and DMIX in Broyd: 1.0926 0.2000 :INFO : Dynamic rescale 0.238D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 48 :INFO : Bounds 0.640D-01 0.200D+00 0.183D+01 0.640D-01 :DIRM : MEMORY 8/8 RESCALE 2.382 RED 0.998 PRED 0.060 NEXT 0.055 :INFO : DMIXM and Projections 0.640D-01 0.547D-01 :DIRP : |BROYD|= 0.495D-02 |PRATT|= 0.403D-02 ANGLE= 13.8 DEGREES :DIRB : |BROYD|= 0.117D-01 |PRATT|= 0.103D-01 ANGLE= 16.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3607206 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5356976 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6884236 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7310111 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7273438 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.77089297 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1.940 -1.937 0.113 0.000 partial forces :FOR003: 3.ATOM 26.671 -25.912 -6.318 0.000 partial forces :FOR004: 4.ATOM 25.720 -9.990 -17.125 16.385 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.113 0.000 -1.937 partial forces :FCA003: 3.ATOM -6.318 0.000 -25.912 partial forces :FCA004: 4.ATOM -9.990 -17.125 16.385 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 0.113444178 0.000000000 -1.936544324 partial forces :FGL003: 3.ATOM -6.317753840 0.000000000 -25.911912578 partial forces :FGL004: 4.ATOM -9.989800641 -17.124842433 16.385011989 partial forces ------- LaTiO3.scf0 -------- --------- :ITE071: 71. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23807E+00 :EFG001: EFG = -2.81629 *10**21 V / m**2 V20 TOT/SRF= 2.11315 0.05035 V22 TOT/SRF= -0.15127 -0.00988 V22M TOT/SRF= 1.58873 0.01642 V21 TOT/SRF= -0.08532 0.00256 V21M TOT/SRF= -0.15773 -0.00914 -1.37130 1.58873 -0.08532 -2.81629 0.00000 0.00000 1.58873 -1.06875 -0.15773 0.00000 0.36131 0.00000 -0.08532 -0.15773 2.44005 0.00000 0.00000 2.45498 MAIN DIRECTIONS OF THE EFG 1.0000 0.9114 -0.0503 -0.9101 1.0000 -0.0674 -0.0111 0.1133 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.4 :ETA001: ASYMM. ETA = 0.74341 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26045E+00 :EFG002: EFG = -10.80830 *10**21 V / m**2 V20 TOT/SRF= 1.50928 0.00515 V22 TOT/SRF= -2.65151 -0.00785 V22M TOT/SRF= -9.57663 -0.03040 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.52289 -9.57663 0.00000 -10.80830 0.00000 0.00000 -9.57663 1.78012 0.00000 0.00000 9.06553 0.00000 0.00000 0.00000 1.74277 0.00000 0.00000 1.74277 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7607 0.0000 0.7607 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.3 :ETA002: ASYMM. ETA = 0.67751 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71749E+00 :EFG003: EFG = 1.43887 *10**21 V / m**2 V20 TOT/SRF= 1.24610 0.64560 V22 TOT/SRF= -0.23307 0.10398 V22M TOT/SRF= 0.17485 0.06284 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.95251 0.17485 0.00000 -1.01081 0.00000 0.00000 0.17485 -0.48637 0.00000 0.00000 -0.42807 0.00000 0.00000 0.00000 1.43887 0.00000 0.00000 1.43887 MAIN DIRECTIONS OF THE EFG 1.0000 0.3334 0.0000 -0.3334 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 18.4 :ETA003: ASYMM. ETA = 0.40500 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71851E+00 :EFG004: EFG = -1.54091 *10**21 V / m**2 V20 TOT/SRF= 0.51748 0.16002 V22 TOT/SRF= 0.56338 0.29591 V22M TOT/SRF= -0.38415 0.05922 V21 TOT/SRF= 0.94258 0.55420 V21M TOT/SRF= 0.79088 -0.02699 0.26461 -0.38415 0.94258 1.45302 0.00000 0.00000 -0.38415 -0.86215 0.79088 0.00000 0.08789 0.00000 0.94258 0.79088 0.59754 0.00000 0.00000 -1.54091 MAIN DIRECTIONS OF THE EFG 0.7214 1.0000 0.5271 0.2219 -0.8482 1.0000 1.0000 -0.5332 -0.6022 :ANG004: ANGLE WITH OLD X-AXIS = 57.5 :ETA004: ASYMM. ETA = 0.88593 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 14.123983133 -3.220516439 13.751915263 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 48.919520578 -37.987754856 -30.822880699 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 44.214288089 -16.330433024 -25.176713044 32.470807639 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1721114E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1721114E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5091166E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5091166E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9066475E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9066475E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8186272E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8186272E-03 :DEN : DENSITY INTEGRAL = -29861.91369139 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92477 -0.92477 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31481 -0.31481 :VZERO:v0,v0c,v0x -1.81934 -0.92477 -0.89457 v5,v5c,v5x -1.81934 -0.92477 -0.89457 :VZERY:v0,v0c,v0x -1.24095 -0.31481 -0.92615 v5,v5c,v5x -1.24095 -0.31481 -0.92615 :VZERX:v0,v0c,v0x -1.85576 -0.95719 -0.89857 v5,v5c,v5x -1.85576 -0.95719 -0.89857 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5283 E(BOTTOM)= -3.823 E(TOP)= -3.234 2 3 179 LOCAL ORBITAL :E1_0001: E( 1)= -1.7904 E(BOTTOM)= -2.232 E(TOP)= -1.349 1 2 177 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.194 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6833 E(BOTTOM)= -2.235 E(TOP)= -1.132 4 5 185 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3664 E(BOTTOM)= -1.204 E(TOP)= 0.471 3 4 190 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.367 E(TOP)= -200.000 2 -1 94 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6022 E(BOTTOM)= -1.531 E(TOP)= 0.327 1 2 202 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6026 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 193 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4727076 -3.4723858 -3.4720912 -3.4717863 -1.7493655 :EIG00006: -1.7490399 -1.7446077 -1.7442888 -1.7368103 -1.7367284 :EIG00011: -1.7337875 -1.7320524 -1.7228762 -1.7202092 -1.7200121 :EIG00016: -1.7175757 -1.6513962 -1.6453838 -1.6437118 -1.6406682 :EIG00021: -0.7223183 -0.6784420 -0.6735353 -0.6594574 -0.6568167 :EIG00026: -0.6523527 -0.6369680 -0.6341126 -0.6212937 -0.6178651 :EIG00031: -0.6044970 -0.6032308 -0.4573785 -0.4558535 -0.4528041 :EIG00036: -0.4495204 -0.4378458 -0.4309573 -0.4288970 -0.4265154 :EIG00041: -0.4241709 -0.3969733 -0.3776082 -0.3754742 0.2632310 :EIG00046: 0.2645852 0.2754392 0.2879008 0.3225611 0.3237942 :EIG00051: 0.3267889 0.3519909 0.3538237 0.3576088 0.3618052 :EIG00056: 0.3644890 0.3749198 0.3798702 0.3859160 0.3908565 :EIG00061: 0.3952081 0.3983773 0.4067685 0.4255924 0.4463110 :EIG00066: 0.4502917 0.4539925 0.4670196 0.4718531 0.4746614 :EIG00071: 0.4914296 0.5035719 0.5078041 0.5108135 0.5162561 :EIG00076: 0.5207048 0.5325075 0.5426256 0.5470381 0.5508849 :EIG00081: 0.7704939 0.7745739 0.7804020 0.7967014 0.8550559 :EIG00086: 0.8642515 0.8786102 0.8834309 0.8916335 0.8922910 :EIG00091: 0.8953346 0.8962224 0.9019183 0.9030713 0.9058405 :EIG00096: 0.9116098 0.9132711 0.9162314 0.9186379 0.9214619 :EIG00101: 0.9217113 0.9236556 0.9247482 0.9258193 0.9271227 :EIG00106: 0.9304848 0.9327837 0.9329976 0.9343946 0.9359534 :EIG00111: 0.9364071 0.9372386 0.9390081 0.9417776 0.9425365 :EIG00116: 0.9434707 0.9451566 0.9472652 0.9482099 0.9554952 :EIG00121: 0.9580922 0.9702625 0.9784314 0.9801458 0.9863494 :EIG00126: 0.9967942 0.9987359 1.0036113 1.0145735 1.0251502 :EIG00131: 1.0625045 1.0718405 1.0826778 1.0840781 1.0893023 :EIG00136: 1.0966926 1.1124560 1.1205942 1.1401532 1.1694143 :EIG00141: 1.1753496 1.1849444 1.1880557 1.1893892 1.1976054 :EIG00146: 1.2020728 1.2142456 1.2187274 1.2213123 1.3614790 :EIG00151: 1.4341920 1.4356237 1.4940052 1.5260384 1.5655744 :EIG00156: 1.6588591 1.6643803 1.6931044 1.6983907 1.6994148 :EIG00161: 1.7081058 1.7133579 1.7285687 1.7567506 1.7780677 :EIG00166: 1.7834269 1.7878169 1.7915069 1.8023513 1.8277911 :EIG00171: 1.8411979 1.8630972 1.8741468 1.8873224 1.9163698 :EIG00176: 1.9342162 1.9507633 1.9572607 1.9676392 1.9922828 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541001 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9459 1.4781 0.0375 1.9807 1.9822 1.9830 0.2412 0.2744 0.4937 0.2887 0.1801 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9861 -3.4411 5.7793 -1.7173 0.0503 -0.5970 0.0056 -0.5878 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: 0.0853 0.3573 0.1666 0.3689 1.4278 0.6172 0.0319 0.4000 QXX QXY QYY QZZ UP TO R :VZZ001: -1.81522 2.11826 -1.40869 3.22390 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.689824 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9270 5.2204 0.3670 0.1676 1.7425 1.7390 1.7389 0.0636 0.0802 0.0674 0.0755 0.0804 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6376 4.9428 -0.4485 0.0142 -0.6057 0.0048 -0.6010 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: 0.0456 0.4501 0.2776 0.4558 0.3528 0.4338 0.1628 0.4669 QXX QXY QYY QZZ UP TO R :VZZ002: -3.50930 -9.58979 1.75199 1.75732 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.733161 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7052 4.0054 0.0171 0.0041 1.3397 1.3302 1.3355 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6911 -0.6238 0.0428 -0.8086 0.0065 -1.2712 0.0018 -1.5283 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: 0.0141 0.3966 3.9626 0.4085 0.0106 0.6057 0.0023 0.5758 QXX QXY QYY QZZ UP TO R :VZZ003: -0.57904 0.09011 -0.04664 0.62568 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.728410 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7046 4.0030 0.0158 0.0038 1.3358 1.3359 1.3314 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6904 -0.6247 0.0398 -0.8211 0.0061 -1.2963 0.0017 -1.5561 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: 0.0142 0.3935 3.9632 0.4101 0.0096 0.5905 0.0021 0.5577 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05338 -0.42065 -0.45873 0.40534 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.026523 :SUM : SUM OF EIGENVALUES = -75.122545669 :XSUM : SUM OF EIGENVALUES = -107.074859060 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.25277329464 Phidc= 5.3606158809 Eimp-TrlogGimp= 2.10479262233 Tr(Sigma*G)/2-Phidc= -4.10784258626 = 8.7259979844 sum_i Sigma_oo(i)*n(i)/2= 4.39911425272 *n/2= 4.67767233719 :EORB -1.20768355109 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.641867812 Ry :2S 001: 2S -38.331445536 Ry :2PP001: 2P* -31.799752770 Ry :2P 001: 2P -31.375685792 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 14.123608371 1.290949893 -14.064485835 0.000000000 :1S 002: 1S -2844.608445573 Ry :2S 002: 2S -451.593205002 Ry :2PP002: 2P* -425.807484058 Ry :2P 002: 2P -395.442146644 Ry :3S 002: 3S -95.597335618 Ry :3PP002: 3P* -84.731407840 Ry :3P 002: 3P -78.812883691 Ry :3DD002: 3D* -59.791203900 Ry :3D 002: 3D -58.525030549 Ry :4S 002: 4S -18.302295663 Ry :4PP002: 4P* -14.305446381 Ry :4P 002: 4P -13.047626782 Ry :4DD002: 4D* -6.499094104 Ry :4D 002: 4D -6.280954599 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.249373805 11.897427125 24.514885285 0.000000000 :1S 003: 1S -36.454419166 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 19.054159764 6.252188513 8.004573985 -16.121350391 :1S 004: 1S -36.456328683 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838189 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.632592 0.000000 8473.908381 8571.540973 :RTO002: 2 491.072475 0.000000 537553.533574 538044.606049 :RTO003: 3 14.978578 0.000000 304.060335 319.038914 :RTO004: 4 14.972211 0.000000 304.061778 319.033989 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3432576 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5410011 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6882055 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7331611 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7284098 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.02001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3607206 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5356976 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6884236 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7310111 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7273438 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0046461 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009336 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0024440 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0012177 :DIS : CHARGE DISTANCE ( 0.0046461 for atom 1 spin 1) 0.0020918 :BIG check (qbig,qrms,qtot) 0.155D-02 0.177D-02 0.209D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.459251600196180E-007 20 :PLANE: INTERSTITIAL TOTAL 55.75553 DISTAN 0.211D-01 % :CHARG: CLM CHARGE TOTAL 1.27499 DISTAN 0.131D+00 % :REDuction and DMIX in Broyd: 1.0933 0.2000 :INFO : Dynamic rescale 0.241D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 49 :INFO : Bounds 0.700D-01 0.200D+00 0.163D+01 0.700D-01 :DIRM : MEMORY 8/8 RESCALE 2.415 RED 0.914 PRED 0.055 NEXT 0.061 :INFO : DMIXM and Projections 0.700D-01 0.612D-01 :DIRP : |BROYD|= 0.200D-02 |PRATT|= 0.406D-02 ANGLE= 17.6 DEGREES :DIRB : |BROYD|= 0.482D-02 |PRATT|= 0.103D-01 ANGLE= 24.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3607265 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5356417 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6884678 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7309971 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7273559 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.77192105 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1.955 -1.930 -0.313 0.000 partial forces :FOR003: 3.ATOM 26.842 -26.090 -6.308 0.000 partial forces :FOR004: 4.ATOM 25.764 -10.078 -17.172 16.349 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.313 0.000 -1.930 partial forces :FCA003: 3.ATOM -6.308 0.000 -26.090 partial forces :FCA004: 4.ATOM -10.078 -17.172 16.349 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 -0.312570572 0.000000000 -1.929566546 partial forces :FGL003: 3.ATOM -6.307995414 0.000000000 -26.090327731 partial forces :FGL004: 4.ATOM -10.078244511 -17.172139059 16.349457248 partial forces ------- LaTiO3.scf0 -------- --------- :ITE072: 72. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23803E+00 :EFG001: EFG = -2.83925 *10**21 V / m**2 V20 TOT/SRF= 2.12677 0.05072 V22 TOT/SRF= -0.14830 -0.00985 V22M TOT/SRF= 1.60398 0.01681 V21 TOT/SRF= -0.08002 0.00263 V21M TOT/SRF= -0.16641 -0.00929 -1.37619 1.60398 -0.08002 -2.83925 0.00000 0.00000 1.60398 -1.07960 -0.16641 0.00000 0.36795 0.00000 -0.08002 -0.16641 2.45579 0.00000 0.00000 2.47130 MAIN DIRECTIONS OF THE EFG 1.0000 0.9144 -0.0497 -0.9128 1.0000 -0.0693 -0.0136 0.1147 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.5 :ETA001: ASYMM. ETA = 0.74081 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26046E+00 :EFG002: EFG = -10.80690 *10**21 V / m**2 V20 TOT/SRF= 1.51000 0.00517 V22 TOT/SRF= -2.64742 -0.00783 V22M TOT/SRF= -9.57588 -0.03040 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.51922 -9.57588 0.00000 -10.80690 0.00000 0.00000 -9.57588 1.77562 0.00000 0.00000 9.06330 0.00000 0.00000 0.00000 1.74360 0.00000 0.00000 1.74360 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7610 0.0000 0.7610 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.3 :ETA002: ASYMM. ETA = 0.67732 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71751E+00 :EFG003: EFG = 1.43646 *10**21 V / m**2 V20 TOT/SRF= 1.24402 0.64558 V22 TOT/SRF= -0.23082 0.10405 V22M TOT/SRF= 0.17451 0.06280 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.94905 0.17451 0.00000 -1.00760 0.00000 0.00000 0.17451 -0.48741 0.00000 0.00000 -0.42887 0.00000 0.00000 0.00000 1.43646 0.00000 0.00000 1.43646 MAIN DIRECTIONS OF THE EFG 1.0000 0.3355 0.0000 -0.3355 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 18.5 :ETA003: ASYMM. ETA = 0.40289 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71847E+00 :EFG004: EFG = -1.53833 *10**21 V / m**2 V20 TOT/SRF= 0.51636 0.16004 V22 TOT/SRF= 0.56386 0.29603 V22M TOT/SRF= -0.38327 0.05921 V21 TOT/SRF= 0.93962 0.55428 V21M TOT/SRF= 0.78971 -0.02710 0.26574 -0.38327 0.93962 1.44971 0.00000 0.00000 -0.38327 -0.86198 0.78971 0.00000 0.08862 0.00000 0.93962 0.78971 0.59624 0.00000 0.00000 -1.53833 MAIN DIRECTIONS OF THE EFG 0.7218 1.0000 0.5256 0.2219 -0.8467 1.0000 1.0000 -0.5339 -0.6013 :ANG004: ANGLE WITH OLD X-AXIS = 57.4 :ETA004: ASYMM. ETA = 0.88478 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 11.348876494 -1.811724434 11.203332195 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 48.729893389 -37.782819997 -30.774356578 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 44.049468262 -16.304218308 -25.117815670 32.305161438 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1721521E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1721521E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5091613E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5091613E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9076171E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9076171E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8190366E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8190366E-03 :DEN : DENSITY INTEGRAL = -29861.91174658 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92472 -0.92472 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31486 -0.31486 :VZERO:v0,v0c,v0x -1.81930 -0.92472 -0.89458 v5,v5c,v5x -1.81930 -0.92472 -0.89458 :VZERY:v0,v0c,v0x -1.24098 -0.31486 -0.92612 v5,v5c,v5x -1.24098 -0.31486 -0.92612 :VZERX:v0,v0c,v0x -1.85576 -0.95722 -0.89854 v5,v5c,v5x -1.85576 -0.95722 -0.89854 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5284 E(BOTTOM)= -3.823 E(TOP)= -3.234 2 3 183 LOCAL ORBITAL :E1_0001: E( 1)= -1.7905 E(BOTTOM)= -2.232 E(TOP)= -1.349 1 2 178 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.194 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6833 E(BOTTOM)= -2.235 E(TOP)= -1.132 4 5 185 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3664 E(BOTTOM)= -1.204 E(TOP)= 0.471 3 4 188 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.367 E(TOP)= -200.000 2 -1 96 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6022 E(BOTTOM)= -1.531 E(TOP)= 0.327 1 2 192 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6027 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 190 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4727791 -3.4724574 -3.4721627 -3.4718579 -1.7495207 :EIG00006: -1.7491951 -1.7447629 -1.7444451 -1.7368834 -1.7368215 :EIG00011: -1.7338868 -1.7321442 -1.7228283 -1.7201547 -1.7199834 :EIG00016: -1.7175286 -1.6513808 -1.6453682 -1.6436962 -1.6406524 :EIG00021: -0.7223341 -0.6784526 -0.6735413 -0.6594612 -0.6568162 :EIG00026: -0.6523559 -0.6369872 -0.6341276 -0.6213094 -0.6178703 :EIG00031: -0.6045137 -0.6032365 -0.4573707 -0.4558418 -0.4527908 :EIG00036: -0.4495060 -0.4378354 -0.4309476 -0.4288877 -0.4265053 :EIG00041: -0.4241594 -0.3969655 -0.3776027 -0.3754688 0.2632122 :EIG00046: 0.2645620 0.2754115 0.2878998 0.3225157 0.3237808 :EIG00051: 0.3267503 0.3519760 0.3538040 0.3575831 0.3617895 :EIG00056: 0.3644770 0.3749177 0.3798562 0.3859076 0.3908410 :EIG00061: 0.3952093 0.3983704 0.4067480 0.4255945 0.4463118 :EIG00066: 0.4502937 0.4539886 0.4670169 0.4718526 0.4746563 :EIG00071: 0.4914286 0.5035664 0.5078000 0.5107929 0.5162319 :EIG00076: 0.5206857 0.5324919 0.5426113 0.5470336 0.5508693 :EIG00081: 0.7704796 0.7745235 0.7803291 0.7966278 0.8550041 :EIG00086: 0.8642285 0.8786062 0.8833892 0.8916455 0.8922520 :EIG00091: 0.8953220 0.8962049 0.9019253 0.9030501 0.9058559 :EIG00096: 0.9116216 0.9132785 0.9162468 0.9186563 0.9214734 :EIG00101: 0.9217276 0.9236734 0.9247631 0.9258241 0.9271377 :EIG00106: 0.9304939 0.9327931 0.9330140 0.9343916 0.9359667 :EIG00111: 0.9364197 0.9372460 0.9390250 0.9417880 0.9425483 :EIG00116: 0.9434857 0.9451723 0.9472798 0.9482176 0.9554845 :EIG00121: 0.9581037 0.9702670 0.9783687 0.9801017 0.9863115 :EIG00126: 0.9967807 0.9987388 1.0035974 1.0145522 1.0251534 :EIG00131: 1.0624997 1.0718441 1.0826575 1.0840819 1.0892986 :EIG00136: 1.0966887 1.1124462 1.1205981 1.1401401 1.1694168 :EIG00141: 1.1753563 1.1848738 1.1880490 1.1893124 1.1975871 :EIG00146: 1.2020696 1.2142491 1.2187273 1.2213159 1.3614681 :EIG00151: 1.4341769 1.4356121 1.4939950 1.5260353 1.5655718 :EIG00156: 1.6588566 1.6643653 1.6930858 1.6983753 1.6994067 :EIG00161: 1.7080935 1.7133449 1.7285536 1.7567215 1.7780441 :EIG00166: 1.7834119 1.7877981 1.7915000 1.8023256 1.8277704 :EIG00171: 1.8411933 1.8630914 1.8741417 1.8873084 1.9163640 :EIG00176: 1.9342095 1.9507540 1.9572550 1.9676270 1.9922661 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541125 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0714 5.9459 1.4783 0.0375 1.9807 1.9822 1.9830 0.2413 0.2744 0.4937 0.2887 0.1802 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9861 -3.4412 5.7793 -1.7173 0.0503 -0.5970 0.0056 -0.5878 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: 0.0853 0.3573 0.1666 0.3688 1.4280 0.6172 0.0319 0.3999 QXX QXY QYY QZZ UP TO R :VZZ001: -1.81194 2.11249 -1.40536 3.21730 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.689796 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9270 5.2204 0.3670 0.1676 1.7425 1.7390 1.7390 0.0636 0.0802 0.0674 0.0755 0.0804 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6376 4.9428 -0.4485 0.0142 -0.6057 0.0048 -0.6011 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: 0.0456 0.4499 0.2776 0.4558 0.3528 0.4339 0.1628 0.4668 QXX QXY QYY QZZ UP TO R :VZZ002: -3.50944 -9.59047 1.75096 1.75848 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.733144 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7052 4.0054 0.0171 0.0041 1.3397 1.3302 1.3355 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6911 -0.6238 0.0428 -0.8085 0.0065 -1.2712 0.0018 -1.5283 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: 0.0141 0.3966 3.9626 0.4085 0.0106 0.6057 0.0023 0.5758 QXX QXY QYY QZZ UP TO R :VZZ003: -0.57929 0.08981 -0.04681 0.62611 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.728399 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7046 4.0030 0.0158 0.0038 1.3358 1.3359 1.3314 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6904 -0.6247 0.0398 -0.8211 0.0061 -1.2963 0.0017 -1.5561 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: 0.0142 0.3933 3.9632 0.4100 0.0096 0.5905 0.0021 0.5577 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05429 -0.42098 -0.45950 0.40521 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.026948 :SUM : SUM OF EIGENVALUES = -75.125229915 :XSUM : SUM OF EIGENVALUES = -107.079014174 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.25277329464 Phidc= 5.3606158809 Eimp-TrlogGimp= 2.10479262233 Tr(Sigma*G)/2-Phidc= -4.10784258626 = 8.7259979844 sum_i Sigma_oo(i)*n(i)/2= 4.39911425272 *n/2= 4.67767233719 :EORB -1.20768355109 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.642006701 Ry :2S 001: 2S -38.331552169 Ry :2PP001: 2P* -31.799862876 Ry :2P 001: 2P -31.375795647 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.796830101 0.030288848 -11.796791217 0.000000000 :1S 002: 1S -2844.608394946 Ry :2S 002: 2S -451.593161866 Ry :2PP002: 2P* -425.807439321 Ry :2P 002: 2P -395.442102472 Ry :3S 002: 3S -95.597304484 Ry :3PP002: 3P* -84.731376153 Ry :3P 002: 3P -78.812852499 Ry :3DD002: 3D* -59.791171299 Ry :3D 002: 3D -58.524998141 Ry :4S 002: 4S -18.302270532 Ry :4PP002: 4P* -14.305421376 Ry :4P 002: 4P -13.047602000 Ry :4DD002: 4D* -6.499069830 Ry :4D 002: 4D -6.280930417 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.166648522 11.756480557 24.491058712 0.000000000 :1S 003: 1S -36.454422544 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.936232780 6.212189401 7.934288465 -16.032363560 :1S 004: 1S -36.456335727 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838187 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.633052 0.000000 8473.908857 8571.541909 :RTO002: 2 491.060627 0.000000 537553.531099 538044.591726 :RTO003: 3 14.978687 0.000000 304.060367 319.039053 :RTO004: 4 14.972156 0.000000 304.061794 319.033949 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3433797 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5411251 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6881774 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7331440 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7283988 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.02036 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3607265 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5356417 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6884678 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7309971 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7273559 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0048023 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008984 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0024385 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0011648 :DIS : CHARGE DISTANCE ( 0.0048023 for atom 1 spin 1) 0.0020938 :BIG check (qbig,qrms,qtot) 0.160D-02 0.180D-02 0.209D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.241717830714197E-007 20 :PLANE: INTERSTITIAL TOTAL 55.75364 DISTAN 0.204D-01 % :CHARG: CLM CHARGE TOTAL 1.27500 DISTAN 0.128D+00 % :REDuction and DMIX in Broyd: 1.0935 0.2000 :INFO : Dynamic rescale 0.238D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 50 :INFO : Bounds 0.722D-01 0.200D+00 0.596D+00 0.722D-01 :DIRM : MEMORY 8/8 RESCALE 2.377 RED 0.970 PRED 0.061 NEXT 0.168 :INFO : DMIXM and Projections 0.722D-01 0.168D+00 :DIRP : |BROYD|= 0.516D-01 |PRATT|= 0.399D-02 ANGLE= 11.5 DEGREES :DIRB : |BROYD|= 0.121D+00 |PRATT|= 0.103D-01 ANGLE= 16.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3457446 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5367095 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6892129 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7316183 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7280116 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.77152077 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1.878 -1.781 -0.593 0.000 partial forces :FOR003: 3.ATOM 26.774 -26.026 -6.283 0.000 partial forces :FOR004: 4.ATOM 25.728 -10.092 -17.184 16.273 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.593 0.000 -1.781 partial forces :FCA003: 3.ATOM -6.283 0.000 -26.026 partial forces :FCA004: 4.ATOM -10.092 -17.184 16.273 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 -0.593459022 0.000000000 -1.781435586 partial forces :FGL003: 3.ATOM -6.283297866 0.000000000 -26.026339440 partial forces :FGL004: 4.ATOM -10.092028907 -17.183527205 16.272797878 partial forces ------- LaTiO3.scf0 -------- --------- :ITE073: 73. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23751E+00 :EFG001: EFG = -3.43401 *10**21 V / m**2 V20 TOT/SRF= 2.52027 0.06108 V22 TOT/SRF= -0.12302 -0.00972 V22M TOT/SRF= 1.96561 0.02586 V21 TOT/SRF= 0.01809 0.00415 V21M TOT/SRF= -0.33863 -0.01267 -1.57810 1.96561 0.01809 -3.43401 0.00000 0.00000 1.96561 -1.33205 -0.33863 0.00000 0.49179 0.00000 0.01809 -0.33863 2.91015 0.00000 0.00000 2.94222 MAIN DIRECTIONS OF THE EFG 1.0000 0.9508 -0.0381 -0.9437 1.0000 -0.0967 -0.0532 0.1329 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 43.6 :ETA001: ASYMM. ETA = 0.71357 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26008E+00 :EFG002: EFG = -10.80894 *10**21 V / m**2 V20 TOT/SRF= 1.53162 0.00566 V22 TOT/SRF= -2.56717 -0.00728 V22M TOT/SRF= -9.58689 -0.03047 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.45145 -9.58689 0.00000 -10.80894 0.00000 0.00000 -9.58689 1.68289 0.00000 0.00000 9.04037 0.00000 0.00000 0.00000 1.76857 0.00000 0.00000 1.76857 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7675 0.0000 0.7675 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.67276 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71784E+00 :EFG003: EFG = 1.40844 *10**21 V / m**2 V20 TOT/SRF= 1.21975 0.64447 V22 TOT/SRF= -0.16615 0.10619 V22M TOT/SRF= 0.16249 0.06208 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.87038 0.16249 0.00000 -0.93663 0.00000 0.00000 0.16249 -0.53807 0.00000 0.00000 -0.47182 0.00000 0.00000 0.00000 1.40844 0.00000 0.00000 1.40844 MAIN DIRECTIONS OF THE EFG 1.0000 0.4077 0.0000 -0.4077 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.2 :ETA003: ASYMM. ETA = 0.33002 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71744E+00 :EFG004: EFG = -1.49105 *10**21 V / m**2 V20 TOT/SRF= 0.49968 0.15967 V22 TOT/SRF= 0.58585 0.29888 V22M TOT/SRF= -0.36198 0.05901 V21 TOT/SRF= 0.89258 0.55544 V21M TOT/SRF= 0.75836 -0.02939 0.29736 -0.36198 0.89258 1.39999 0.00000 0.00000 -0.36198 -0.87433 0.75836 0.00000 0.09106 0.00000 0.89258 0.75836 0.57698 0.00000 0.00000 -1.49105 MAIN DIRECTIONS OF THE EFG 0.7386 1.0000 0.4912 0.2159 -0.8167 1.0000 1.0000 -0.5623 -0.5787 :ANG004: ANGLE WITH OLD X-AXIS = 56.5 :ETA004: ASYMM. ETA = 0.87785 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 23.001583048 13.042823340 -18.946175921 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 47.159691488 -35.829395557 -30.664163372 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 42.402291100 -16.205635194 -24.717276330 30.403748606 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733850E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733850E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5100167E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5100167E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9248565E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9248565E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8239672E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8239672E-03 :DEN : DENSITY INTEGRAL = -29861.84354659 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92292 -0.92292 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31573 -0.31573 :VZERO:v0,v0c,v0x -1.81757 -0.92292 -0.89466 v5,v5c,v5x -1.81757 -0.92292 -0.89466 :VZERY:v0,v0c,v0x -1.24107 -0.31573 -0.92535 v5,v5c,v5x -1.24107 -0.31573 -0.92535 :VZERX:v0,v0c,v0x -1.85526 -0.95753 -0.89772 v5,v5c,v5x -1.85526 -0.95753 -0.89772 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5282 E(BOTTOM)= -3.823 E(TOP)= -3.234 2 3 183 LOCAL ORBITAL :E1_0001: E( 1)= -1.7904 E(BOTTOM)= -2.232 E(TOP)= -1.349 1 2 175 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.194 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6836 E(BOTTOM)= -2.235 E(TOP)= -1.132 4 5 185 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3668 E(BOTTOM)= -1.204 E(TOP)= 0.470 3 4 189 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.367 E(TOP)= -200.000 2 -1 101 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6015 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 194 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 191 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4726448 -3.4723236 -3.4720274 -3.4717231 -1.7518475 :EIG00006: -1.7515203 -1.7470841 -1.7467814 -1.7372427 -1.7369695 :EIG00011: -1.7343804 -1.7325333 -1.7197906 -1.7173000 -1.7170157 :EIG00016: -1.7144734 -1.6516982 -1.6456202 -1.6440157 -1.6409679 :EIG00021: -0.7229746 -0.6787353 -0.6736989 -0.6595915 -0.6566666 :EIG00026: -0.6524631 -0.6376602 -0.6345538 -0.6217873 -0.6177370 :EIG00031: -0.6050293 -0.6031138 -0.4577744 -0.4561070 -0.4530641 :EIG00036: -0.4497499 -0.4382361 -0.4312853 -0.4292455 -0.4268100 :EIG00041: -0.4243701 -0.3972537 -0.3779772 -0.3758581 0.2628554 :EIG00046: 0.2638574 0.2748057 0.2882752 0.3216404 0.3238488 :EIG00051: 0.3261189 0.3515133 0.3532393 0.3568582 0.3613435 :EIG00056: 0.3641938 0.3749984 0.3795644 0.3856039 0.3904895 :EIG00061: 0.3953700 0.3982525 0.4061293 0.4259621 0.4465030 :EIG00066: 0.4507223 0.4539753 0.4669425 0.4720728 0.4744172 :EIG00071: 0.4914674 0.5034046 0.5077465 0.5101560 0.5155290 :EIG00076: 0.5200312 0.5320457 0.5422577 0.5469864 0.5504901 :EIG00081: 0.7709159 0.7742151 0.7795487 0.7959996 0.8545344 :EIG00086: 0.8644694 0.8789834 0.8829976 0.8915278 0.8916746 :EIG00091: 0.8951166 0.8958352 0.9017154 0.9025450 0.9055105 :EIG00096: 0.9112865 0.9129388 0.9159201 0.9183227 0.9210578 :EIG00101: 0.9213485 0.9233612 0.9244620 0.9257209 0.9267967 :EIG00106: 0.9300672 0.9324137 0.9327049 0.9339370 0.9356127 :EIG00111: 0.9360592 0.9369947 0.9386912 0.9414519 0.9422492 :EIG00116: 0.9432243 0.9448796 0.9470419 0.9484868 0.9556715 :EIG00121: 0.9579293 0.9704833 0.9776006 0.9796691 0.9863559 :EIG00126: 0.9969069 0.9984950 1.0032296 1.0147031 1.0248312 :EIG00131: 1.0621533 1.0715199 1.0831495 1.0837882 1.0890998 :EIG00136: 1.0963532 1.1122185 1.1207766 1.1398631 1.1690491 :EIG00141: 1.1750136 1.1841256 1.1876119 1.1884314 1.1978763 :EIG00146: 1.2020729 1.2139914 1.2183747 1.2209821 1.3610300 :EIG00151: 1.4336125 1.4351488 1.4934960 1.5257147 1.5653050 :EIG00156: 1.6585791 1.6636909 1.6926127 1.6979630 1.6991665 :EIG00161: 1.7077974 1.7129308 1.7278699 1.7560640 1.7775886 :EIG00166: 1.7828969 1.7873949 1.7913145 1.8018608 1.8271843 :EIG00171: 1.8411641 1.8629163 1.8739662 1.8868863 1.9162065 :EIG00176: 1.9339906 1.9504628 1.9570544 1.9671118 1.9918548 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.539144 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9459 1.4763 0.0375 1.9806 1.9822 1.9831 0.2420 0.2734 0.4915 0.2888 0.1806 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4410 5.7793 -1.7172 0.0503 -0.5980 0.0056 -0.5886 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: 0.0853 0.3565 0.1666 0.3685 1.4260 0.6169 0.0319 0.3997 QXX QXY QYY QZZ UP TO R :VZZ001: -1.69266 1.96315 -1.32729 3.01994 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.690161 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9270 5.2204 0.3672 0.1678 1.7425 1.7390 1.7389 0.0636 0.0803 0.0675 0.0755 0.0803 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6379 4.9427 -0.4488 0.0142 -0.6059 0.0048 -0.6013 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: 0.0456 0.4499 0.2777 0.4555 0.3530 0.4336 0.1630 0.4669 QXX QXY QYY QZZ UP TO R :VZZ002: -3.50218 -9.60514 1.70047 1.80170 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.731152 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0035 0.0171 0.0041 1.3390 1.3293 1.3352 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6910 -0.6231 0.0427 -0.8091 0.0065 -1.2709 0.0018 -1.5275 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: 0.0141 0.3964 3.9608 0.4083 0.0106 0.6056 0.0023 0.5755 QXX QXY QYY QZZ UP TO R :VZZ003: -0.57116 0.08495 -0.02438 0.59555 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.728654 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0033 0.0158 0.0038 1.3357 1.3360 1.3316 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6904 -0.6254 0.0398 -0.8215 0.0061 -1.2967 0.0017 -1.5567 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: 0.0142 0.3929 3.9634 0.4098 0.0097 0.5904 0.0021 0.5574 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06893 -0.43168 -0.46104 0.39211 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.020250 :SUM : SUM OF EIGENVALUES = -75.160061095 :XSUM : SUM OF EIGENVALUES = -107.126963958 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.25277329464 Phidc= 5.3606158809 Eimp-TrlogGimp= 2.10479262233 Tr(Sigma*G)/2-Phidc= -4.10784258626 = 8.7259979844 sum_i Sigma_oo(i)*n(i)/2= 4.39911425272 *n/2= 4.67767233719 :EORB -1.20768355109 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.642135342 Ry :2S 001: 2S -38.331175921 Ry :2PP001: 2P* -31.799531060 Ry :2P 001: 2P -31.375460952 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 20.093653914 -13.510306120 14.873686704 0.000000000 :1S 002: 1S -2844.608364864 Ry :2S 002: 2S -451.593257171 Ry :2PP002: 2P* -425.807507119 Ry :2P 002: 2P -395.442179953 Ry :3S 002: 3S -95.597609126 Ry :3PP002: 3P* -84.731671413 Ry :3P 002: 3P -78.813155690 Ry :3DD002: 3D* -59.791450280 Ry :3D 002: 3D -58.525280346 Ry :4S 002: 4S -18.302621798 Ry :4PP002: 4P* -14.305769760 Ry :4P 002: 4P -13.047948122 Ry :4DD002: 4D* -6.499410049 Ry :4D 002: 4D -6.281269897 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 25.990738322 9.653289898 24.131565898 0.000000000 :1S 003: 1S -36.453410999 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 17.184457185 5.521574087 6.836135238 -14.767702710 :1S 004: 1S -36.456806627 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838185 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.627816 0.000000 8473.914761 8571.542577 :RTO002: 2 491.063049 0.000000 537553.499278 538044.562327 :RTO003: 3 14.976293 0.000000 304.060521 319.036814 :RTO004: 4 14.971135 0.000000 304.062318 319.033453 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3492064 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5391436 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6885425 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7311522 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7286538 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.01379 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3457446 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5367095 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6892129 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7316183 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7280116 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021117 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007812 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008343 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0007653 :DIS : CHARGE DISTANCE ( 0.0021117 for atom 1 spin 1) 0.0010515 :BIG check (qbig,qrms,qtot) 0.704D-03 0.833D-03 0.105D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.077715472379941E-008 20 :PLANE: INTERSTITIAL TOTAL 55.68449 DISTAN 0.373D-02 % :CHARG: CLM CHARGE TOTAL 1.27512 DISTAN 0.225D-01 % :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.237D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 51 :INFO : Bounds 0.144D+00 0.200D+00 0.117D+00 0.117D+00 :DIRM : MEMORY 8/8 RESCALE 2.371 RED 0.177 PRED 0.168 NEXT 0.855 :INFO : DMIXM and Projections 0.117D+00 0.855D+00 :DIRP : |BROYD|= 0.222D-02 |PRATT|= 0.118D-02 ANGLE= 40.8 DEGREES :DIRB : |BROYD|= 0.472D-02 |PRATT|= 0.295D-02 ANGLE= 39.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.117 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3456265 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5371102 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6889733 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7314662 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7280219 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.77552042 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 4.099 -0.467 -4.072 0.000 partial forces :FOR003: 3.ATOM 26.979 -26.176 -6.533 0.000 partial forces :FOR004: 4.ATOM 26.046 -10.684 -17.881 15.636 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -4.072 0.000 -0.467 partial forces :FCA003: 3.ATOM -6.533 0.000 -26.176 partial forces :FCA004: 4.ATOM -10.684 -17.881 15.636 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -4.072489217 0.000000000 -0.467482780 partial forces :FGL003: 3.ATOM -6.532597474 0.000000000 -26.176105659 partial forces :FGL004: 4.ATOM -10.684061107 -17.881141092 15.636045896 partial forces ------- LaTiO3.scf0 -------- --------- :ITE074: 74. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23771E+00 :EFG001: EFG = -3.43241 *10**21 V / m**2 V20 TOT/SRF= 2.52919 0.06126 V22 TOT/SRF= -0.12588 -0.00980 V22M TOT/SRF= 1.95961 0.02576 V21 TOT/SRF= 0.00871 0.00404 V21M TOT/SRF= -0.33065 -0.01265 -1.58611 1.95961 0.00871 -3.43241 0.00000 0.00000 1.95961 -1.33435 -0.33065 0.00000 0.48087 0.00000 0.00871 -0.33065 2.92046 0.00000 0.00000 2.95154 MAIN DIRECTIONS OF THE EFG 1.0000 0.9486 -0.0391 -0.9420 1.0000 -0.0950 -0.0504 0.1321 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 43.5 :ETA001: ASYMM. ETA = 0.71981 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25999E+00 :EFG002: EFG = -10.81381 *10**21 V / m**2 V20 TOT/SRF= 1.53696 0.00566 V22 TOT/SRF= -2.56712 -0.00729 V22M TOT/SRF= -9.58875 -0.03050 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.45448 -9.58875 0.00000 -10.81381 0.00000 0.00000 -9.58875 1.67976 0.00000 0.00000 9.03908 0.00000 0.00000 0.00000 1.77472 0.00000 0.00000 1.77472 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7675 0.0000 0.7675 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.67177 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71785E+00 :EFG003: EFG = 1.39670 *10**21 V / m**2 V20 TOT/SRF= 1.20958 0.64409 V22 TOT/SRF= -0.16306 0.10621 V22M TOT/SRF= 0.16138 0.06210 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86141 0.16138 0.00000 -0.92777 0.00000 0.00000 0.16138 -0.53529 0.00000 0.00000 -0.46893 0.00000 0.00000 0.00000 1.39670 0.00000 0.00000 1.39670 MAIN DIRECTIONS OF THE EFG 1.0000 0.4112 0.0000 -0.4112 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.4 :ETA003: ASYMM. ETA = 0.32851 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71748E+00 :EFG004: EFG = -1.48568 *10**21 V / m**2 V20 TOT/SRF= 0.49751 0.15947 V22 TOT/SRF= 0.58267 0.29875 V22M TOT/SRF= -0.36222 0.05901 V21 TOT/SRF= 0.88445 0.55505 V21M TOT/SRF= 0.75754 -0.02929 0.29543 -0.36222 0.88445 1.39007 0.00000 0.00000 -0.36222 -0.86991 0.75754 0.00000 0.09561 0.00000 0.88445 0.75754 0.57448 0.00000 0.00000 -1.48568 MAIN DIRECTIONS OF THE EFG 0.7361 1.0000 0.4905 0.2172 -0.8140 1.0000 1.0000 -0.5593 -0.5783 :ANG004: ANGLE WITH OLD X-AXIS = 56.5 :ETA004: ASYMM. ETA = 0.87130 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 16.934369963 7.465187479 -15.200127037 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 48.308852747 -37.357536848 -30.629392655 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 43.128914691 -16.531851712 -24.975658928 31.032525236 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733717E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733717E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5098642E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5098642E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9247451E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9247451E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8235848E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8235848E-03 :DEN : DENSITY INTEGRAL = -29861.83683953 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92291 -0.92291 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31564 -0.31564 :VZERO:v0,v0c,v0x -1.81758 -0.92291 -0.89466 v5,v5c,v5x -1.81758 -0.92291 -0.89466 :VZERY:v0,v0c,v0x -1.24099 -0.31564 -0.92534 v5,v5c,v5x -1.24099 -0.31564 -0.92534 :VZERX:v0,v0c,v0x -1.85528 -0.95756 -0.89772 v5,v5c,v5x -1.85528 -0.95756 -0.89772 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5278 E(BOTTOM)= -3.822 E(TOP)= -3.233 2 3 179 LOCAL ORBITAL :E1_0001: E( 1)= -1.7900 E(BOTTOM)= -2.232 E(TOP)= -1.348 1 2 177 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.195 E(TOP)= -200.000 0 -1 105 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6838 E(BOTTOM)= -2.235 E(TOP)= -1.132 4 5 184 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3669 E(BOTTOM)= -1.204 E(TOP)= 0.470 3 4 190 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6016 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 194 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 193 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4722516 -3.4719303 -3.4716342 -3.4713297 -1.7515207 :EIG00006: -1.7511931 -1.7467539 -1.7464506 -1.7368412 -1.7365801 :EIG00011: -1.7339735 -1.7321283 -1.7194126 -1.7169195 -1.7166377 :EIG00016: -1.7140896 -1.6518451 -1.6457545 -1.6441649 -1.6411174 :EIG00021: -0.7229393 -0.6787077 -0.6736936 -0.6595865 -0.6566874 :EIG00026: -0.6524590 -0.6376035 -0.6345101 -0.6217410 -0.6177438 :EIG00031: -0.6049549 -0.6031104 -0.4578759 -0.4562118 -0.4531840 :EIG00036: -0.4498710 -0.4383618 -0.4313997 -0.4293578 -0.4269286 :EIG00041: -0.4244787 -0.3973312 -0.3780612 -0.3759429 0.2629348 :EIG00046: 0.2639063 0.2749244 0.2883270 0.3217935 0.3239569 :EIG00051: 0.3262602 0.3515537 0.3532777 0.3569187 0.3614048 :EIG00056: 0.3642226 0.3750182 0.3796231 0.3856566 0.3905284 :EIG00061: 0.3953967 0.3983056 0.4061724 0.4259471 0.4464975 :EIG00066: 0.4507443 0.4539679 0.4669462 0.4720230 0.4744383 :EIG00071: 0.4914520 0.5034069 0.5077422 0.5102129 0.5156120 :EIG00076: 0.5200879 0.5320764 0.5422934 0.5470145 0.5505314 :EIG00081: 0.7711216 0.7744246 0.7797829 0.7962648 0.8547116 :EIG00086: 0.8646570 0.8790773 0.8831492 0.8914372 0.8917660 :EIG00091: 0.8951384 0.8958396 0.9016306 0.9025444 0.9053466 :EIG00096: 0.9111472 0.9128273 0.9157569 0.9181407 0.9209033 :EIG00101: 0.9211717 0.9231882 0.9243058 0.9256748 0.9266340 :EIG00106: 0.9299169 0.9322774 0.9325456 0.9338418 0.9354563 :EIG00111: 0.9359016 0.9368961 0.9385212 0.9413118 0.9421106 :EIG00116: 0.9430771 0.9447152 0.9469007 0.9485048 0.9557660 :EIG00121: 0.9578354 0.9704850 0.9778131 0.9797755 0.9865720 :EIG00126: 0.9970119 0.9984532 1.0032568 1.0148472 1.0247631 :EIG00131: 1.0621278 1.0714565 1.0833625 1.0837361 1.0891071 :EIG00136: 1.0963345 1.1122529 1.1208193 1.1398761 1.1689792 :EIG00141: 1.1749279 1.1843736 1.1875939 1.1886693 1.1980215 :EIG00146: 1.2021369 1.2139512 1.2183378 1.2209227 1.3610314 :EIG00151: 1.4336047 1.4351453 1.4934733 1.5256877 1.5652901 :EIG00156: 1.6585471 1.6636833 1.6926282 1.6979974 1.6991815 :EIG00161: 1.7078165 1.7129490 1.7278412 1.7561154 1.7776595 :EIG00166: 1.7829114 1.7874528 1.7913362 1.8019419 1.8272106 :EIG00171: 1.8412220 1.8629140 1.8739565 1.8868708 1.9162462 :EIG00176: 1.9340241 1.9504870 1.9570834 1.9671160 1.9919009 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542711 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9459 1.4799 0.0375 1.9806 1.9822 1.9831 0.2462 0.2795 0.4901 0.2911 0.1730 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4406 5.7793 -1.7168 0.0503 -0.5980 0.0056 -0.5886 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: 0.0853 0.3587 0.1666 0.3681 1.4296 0.6177 0.0319 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: -2.05529 1.68550 -1.00536 3.06066 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.690461 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9270 5.2204 0.3674 0.1678 1.7425 1.7390 1.7389 0.0638 0.0804 0.0674 0.0755 0.0803 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6381 4.9428 -0.4490 0.0142 -0.6059 0.0048 -0.6012 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: 0.0456 0.4498 0.2776 0.4554 0.3532 0.4339 0.1630 0.4664 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48635 -9.60404 1.68716 1.79918 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.731405 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0039 0.0170 0.0041 1.3389 1.3297 1.3354 0.0051 0.0024 0.0015 0.0029 0.0051 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: 1.6910 -0.6232 0.0427 -0.8092 0.0065 -1.2709 0.0018 -1.5273 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: 0.0141 0.3971 3.9612 0.4080 0.0105 0.6036 0.0023 0.5734 QXX QXY QYY QZZ UP TO R :VZZ003: -0.54908 0.06731 -0.04427 0.59335 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729617 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0041 0.0159 0.0039 1.3362 1.3360 1.3319 0.0031 0.0026 0.0028 0.0041 0.0033 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: 1.6904 -0.6253 0.0398 -0.8217 0.0061 -1.2967 0.0017 -1.5565 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: 0.0142 0.3935 3.9643 0.4100 0.0098 0.5931 0.0021 0.5597 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05142 -0.45209 -0.44166 0.39024 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.048165 :SUM : SUM OF EIGENVALUES = -75.122608749 :XSUM : SUM OF EIGENVALUES = -107.139723206 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24534349668 Phidc= 5.37635978477 Eimp-TrlogGimp= 2.18833856135 Tr(Sigma*G)/2-Phidc= -4.13101628809 = 8.73096055695 sum_i Sigma_oo(i)*n(i)/2= 4.41726463275 *n/2= 4.69407852208 :EORB -1.21449649436 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.641381696 Ry :2S 001: 2S -38.330587785 Ry :2PP001: 2P* -31.798923812 Ry :2P 001: 2P -31.374855087 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 14.498687685 -8.669194695 11.621403010 0.000000000 :1S 002: 1S -2844.608650211 Ry :2S 002: 2S -451.593537391 Ry :2PP002: 2P* -425.807788532 Ry :2P 002: 2P -395.442460937 Ry :3S 002: 3S -95.597876603 Ry :3PP002: 3P* -84.731939525 Ry :3P 002: 3P -78.813423028 Ry :3DD002: 3D* -59.791719546 Ry :3D 002: 3D -58.525549357 Ry :4S 002: 4S -18.302862160 Ry :4PP002: 4P* -14.306007911 Ry :4P 002: 4P -13.048183589 Ry :4DD002: 4D* -6.499639123 Ry :4D 002: 4D -6.281498069 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.149143472 10.177595744 24.087221699 0.000000000 :1S 003: 1S -36.453502307 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 17.510694535 5.632699110 7.002855779 -15.028544001 :1S 004: 1S -36.456603710 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838198 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.625652 0.000000 8473.912183 8571.537835 :RTO002: 2 491.085621 0.000000 537553.506157 538044.591777 :RTO003: 3 14.976647 0.000000 304.060438 319.037085 :RTO004: 4 14.970950 0.000000 304.062029 319.032979 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3529526 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5427105 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6888433 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7314055 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7296167 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.04172 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3456265 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5371102 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6889733 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7314662 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7280219 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0046315 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007370 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003379 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0015124 :DIS : CHARGE DISTANCE ( 0.0046315 for atom 1 spin 1) 0.0017462 :BIG check (qbig,qrms,qtot) 0.154D-02 0.163D-02 0.175D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.584864514491146E-007 20 :PLANE: INTERSTITIAL TOTAL 55.68778 DISTAN 0.143D-01 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.938D-01 % :REDuction and DMIX in Broyd: 1.0955 0.2000 :INFO : Dynamic rescale 0.237D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 52 :INFO : Bounds 0.585D-01 0.200D+00 0.461D+00 0.585D-01 :DIRM : MEMORY 8/8 RESCALE 2.373 RED 4.120 PRED 0.855 NEXT 0.217 :INFO : DMIXM and Projections 0.585D-01 0.217D+00 :DIRP : |BROYD|= 0.107D-02 |PRATT|= 0.226D-02 ANGLE= 91.2 DEGREES :DIRB : |BROYD|= 0.213D-02 |PRATT|= 0.607D-02 ANGLE= 112.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3454172 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5369908 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6890732 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7315216 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7280301 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.75770678 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 3.776 -1.204 -3.579 0.000 partial forces :FOR003: 3.ATOM 27.956 -27.180 -6.542 0.000 partial forces :FOR004: 4.ATOM 26.419 -10.899 -17.973 16.004 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -3.579 0.000 -1.204 partial forces :FCA003: 3.ATOM -6.542 0.000 -27.180 partial forces :FCA004: 4.ATOM -10.899 -17.973 16.004 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 -3.578724027 0.000000000 -1.204007216 partial forces :FGL003: 3.ATOM -6.542170956 0.000000000 -27.179941104 partial forces :FGL004: 4.ATOM -10.899152602 -17.972803149 16.003981235 partial forces ------- LaTiO3.scf0 -------- --------- :ITE075: 75. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23764E+00 :EFG001: EFG = -3.43343 *10**21 V / m**2 V20 TOT/SRF= 2.52180 0.06114 V22 TOT/SRF= -0.11864 -0.00968 V22M TOT/SRF= 1.96440 0.02587 V21 TOT/SRF= 0.01631 0.00414 V21M TOT/SRF= -0.34031 -0.01276 -1.57460 1.96440 0.01631 -3.43343 0.00000 0.00000 1.96440 -1.33733 -0.34031 0.00000 0.48905 0.00000 0.01631 -0.34031 2.91193 0.00000 0.00000 2.94438 MAIN DIRECTIONS OF THE EFG 1.0000 0.9530 -0.0386 -0.9458 1.0000 -0.0972 -0.0533 0.1340 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 43.6 :ETA001: ASYMM. ETA = 0.71512 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.26002E+00 :EFG002: EFG = -10.80950 *10**21 V / m**2 V20 TOT/SRF= 1.53459 0.00567 V22 TOT/SRF= -2.56408 -0.00731 V22M TOT/SRF= -9.58653 -0.03049 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.45007 -9.58653 0.00000 -10.80950 0.00000 0.00000 -9.58653 1.67808 0.00000 0.00000 9.03751 0.00000 0.00000 0.00000 1.77199 0.00000 0.00000 1.77199 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7677 0.0000 0.7677 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.67214 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71786E+00 :EFG003: EFG = 1.39921 *10**21 V / m**2 V20 TOT/SRF= 1.21175 0.64415 V22 TOT/SRF= -0.16430 0.10619 V22M TOT/SRF= 0.16206 0.06207 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86391 0.16206 0.00000 -0.93038 0.00000 0.00000 0.16206 -0.53530 0.00000 0.00000 -0.46883 0.00000 0.00000 0.00000 1.39921 0.00000 0.00000 1.39921 MAIN DIRECTIONS OF THE EFG 1.0000 0.4102 0.0000 -0.4102 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.3 :ETA003: ASYMM. ETA = 0.32987 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71746E+00 :EFG004: EFG = -1.48651 *10**21 V / m**2 V20 TOT/SRF= 0.49730 0.15962 V22 TOT/SRF= 0.58329 0.29879 V22M TOT/SRF= -0.36197 0.05902 V21 TOT/SRF= 0.88530 0.55520 V21M TOT/SRF= 0.75812 -0.02937 0.29617 -0.36197 0.88530 1.39116 0.00000 0.00000 -0.36197 -0.87041 0.75812 0.00000 0.09536 0.00000 0.88530 0.75812 0.57423 0.00000 0.00000 -1.48651 MAIN DIRECTIONS OF THE EFG 0.7367 1.0000 0.4904 0.2173 -0.8142 1.0000 1.0000 -0.5597 -0.5785 :ANG004: ANGLE WITH OLD X-AXIS = 56.5 :ETA004: ASYMM. ETA = 0.87170 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 23.698062040 10.673891408 -21.158123420 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 47.776870155 -36.811282702 -30.455849810 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 42.729572359 -16.421280363 -24.806956606 30.672019973 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733885E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733885E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5099853E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5099853E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9253168E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9253168E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8240597E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8240597E-03 :DEN : DENSITY INTEGRAL = -29861.84136125 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92292 -0.92292 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31568 -0.31568 :VZERO:v0,v0c,v0x -1.81758 -0.92292 -0.89465 v5,v5c,v5x -1.81758 -0.92292 -0.89465 :VZERY:v0,v0c,v0x -1.24102 -0.31568 -0.92534 v5,v5c,v5x -1.24102 -0.31568 -0.92534 :VZERX:v0,v0c,v0x -1.85526 -0.95754 -0.89771 v5,v5c,v5x -1.85526 -0.95754 -0.89771 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5279 E(BOTTOM)= -3.822 E(TOP)= -3.234 2 3 179 LOCAL ORBITAL :E1_0001: E( 1)= -1.7901 E(BOTTOM)= -2.232 E(TOP)= -1.348 1 2 175 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.194 E(TOP)= -200.000 0 -1 105 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6837 E(BOTTOM)= -2.235 E(TOP)= -1.132 4 5 185 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3669 E(BOTTOM)= -1.204 E(TOP)= 0.470 3 4 187 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 105 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6015 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 194 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 194 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4723488 -3.4720275 -3.4717314 -3.4714270 -1.7515924 :EIG00006: -1.7512644 -1.7468255 -1.7465228 -1.7369575 -1.7366829 :EIG00011: -1.7340970 -1.7322440 -1.7195023 -1.7170196 -1.7167211 :EIG00016: -1.7141822 -1.6517926 -1.6457052 -1.6441117 -1.6410642 :EIG00021: -0.7229375 -0.6786989 -0.6736771 -0.6595704 -0.6566610 :EIG00026: -0.6524420 -0.6376071 -0.6345074 -0.6217382 -0.6177206 :EIG00031: -0.6049615 -0.6030902 -0.4578364 -0.4561725 -0.4531384 :EIG00036: -0.4498268 -0.4383168 -0.4313544 -0.4293138 -0.4268830 :EIG00041: -0.4244365 -0.3972987 -0.3780240 -0.3759058 0.2629257 :EIG00046: 0.2639015 0.2749000 0.2883353 0.3217549 0.3239451 :EIG00051: 0.3262298 0.3515560 0.3532811 0.3569130 0.3613947 :EIG00056: 0.3642290 0.3750270 0.3796214 0.3856543 0.3905300 :EIG00061: 0.3954103 0.3983037 0.4061739 0.4259713 0.4465184 :EIG00066: 0.4507621 0.4539892 0.4669623 0.4720587 0.4744500 :EIG00071: 0.4914745 0.5034243 0.5077613 0.5102115 0.5156022 :EIG00076: 0.5200871 0.5320823 0.5422988 0.5470286 0.5505390 :EIG00081: 0.7710763 0.7743815 0.7797139 0.7961850 0.8546738 :EIG00086: 0.8646013 0.8790600 0.8831239 0.8914685 0.8917495 :EIG00091: 0.8951444 0.8958465 0.9016591 0.9025449 0.9053986 :EIG00096: 0.9111924 0.9128688 0.9158057 0.9181968 0.9209478 :EIG00101: 0.9212259 0.9232456 0.9243592 0.9257004 0.9266847 :EIG00106: 0.9299650 0.9323230 0.9325972 0.9338729 0.9355051 :EIG00111: 0.9359507 0.9369320 0.9385760 0.9413611 0.9421562 :EIG00116: 0.9431253 0.9447649 0.9469486 0.9485083 0.9557401 :EIG00121: 0.9578715 0.9704936 0.9777588 0.9797526 0.9865263 :EIG00126: 0.9969921 0.9984740 1.0032614 1.0148259 1.0247907 :EIG00131: 1.0621413 1.0714870 1.0833246 1.0837582 1.0891206 :EIG00136: 1.0963534 1.1122509 1.1208175 1.1398786 1.1690074 :EIG00141: 1.1749611 1.1843100 1.1876128 1.1886054 1.1979995 :EIG00146: 1.2021339 1.2139731 1.2183584 1.2209500 1.3610391 :EIG00151: 1.4336047 1.4351519 1.4934876 1.5257100 1.5653042 :EIG00156: 1.6585660 1.6636897 1.6926282 1.6979959 1.6991872 :EIG00161: 1.7078184 1.7129473 1.7278581 1.7561032 1.7776517 :EIG00166: 1.7829173 1.7874474 1.7913370 1.8019268 1.8272169 :EIG00171: 1.8412084 1.8629228 1.8739682 1.8868880 1.9162436 :EIG00176: 1.9340222 1.9504822 1.9570835 1.9671201 1.9918900 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542979 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9458 1.4802 0.0375 1.9806 1.9821 1.9831 0.2462 0.2796 0.4902 0.2912 0.1730 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4407 5.7792 -1.7169 0.0503 -0.5980 0.0056 -0.5886 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: 0.0853 0.3588 0.1666 0.3681 1.4299 0.6177 0.0319 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: -2.05788 1.68489 -1.00632 3.06420 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.690315 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9270 5.2204 0.3674 0.1677 1.7424 1.7390 1.7389 0.0638 0.0804 0.0674 0.0755 0.0803 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6380 4.9427 -0.4489 0.0142 -0.6059 0.0048 -0.6012 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: 0.0456 0.4499 0.2776 0.4554 0.3532 0.4338 0.1630 0.4664 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48939 -9.60514 1.68864 1.80074 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.731294 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0038 0.0170 0.0041 1.3389 1.3296 1.3353 0.0051 0.0024 0.0015 0.0029 0.0051 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: 1.6910 -0.6231 0.0427 -0.8092 0.0065 -1.2709 0.0018 -1.5274 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: 0.0141 0.3972 3.9611 0.4081 0.0105 0.6035 0.0023 0.5734 QXX QXY QYY QZZ UP TO R :VZZ003: -0.54959 0.06696 -0.04499 0.59457 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729615 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7046 4.0041 0.0159 0.0039 1.3362 1.3361 1.3319 0.0031 0.0026 0.0028 0.0041 0.0033 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: 1.6904 -0.6253 0.0398 -0.8216 0.0061 -1.2967 0.0017 -1.5565 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: 0.0142 0.3935 3.9643 0.4099 0.0098 0.5931 0.0021 0.5597 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05186 -0.45199 -0.44273 0.39087 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.049080 :SUM : SUM OF EIGENVALUES = -75.123160665 :XSUM : SUM OF EIGENVALUES = -107.141081120 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24534349668 Phidc= 5.37635978477 Eimp-TrlogGimp= 2.18833856135 Tr(Sigma*G)/2-Phidc= -4.13101628809 = 8.73096055695 sum_i Sigma_oo(i)*n(i)/2= 4.41726463275 *n/2= 4.69407852208 :EORB -1.21449649436 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.641528149 Ry :2S 001: 2S -38.330700445 Ry :2PP001: 2P* -31.799039615 Ry :2P 001: 2P -31.374970663 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 20.478228476 -11.518426374 16.931736337 0.000000000 :1S 002: 1S -2844.608601879 Ry :2S 002: 2S -451.593492398 Ry :2PP002: 2P* -425.807743179 Ry :2P 002: 2P -395.442415730 Ry :3S 002: 3S -95.597828765 Ry :3PP002: 3P* -84.731891900 Ry :3P 002: 3P -78.813375036 Ry :3DD002: 3D* -59.791672533 Ry :3D 002: 3D -58.525502242 Ry :4S 002: 4S -18.302799706 Ry :4PP002: 4P* -14.305945067 Ry :4P 002: 4P -13.048120094 Ry :4DD002: 4D* -6.499575169 Ry :4D 002: 4D -6.281433980 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.050075162 9.949273024 24.075264946 0.000000000 :1S 003: 1S -36.453418307 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 17.325212806 5.588412413 6.903785757 -14.875160089 :1S 004: 1S -36.456593242 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838196 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.626177 0.000000 8473.912671 8571.538849 :RTO002: 2 491.073759 0.000000 537553.507625 538044.581384 :RTO003: 3 14.976594 0.000000 304.060433 319.037028 :RTO004: 4 14.971026 0.000000 304.062061 319.033087 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3533773 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5429792 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6886972 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7312942 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7296148 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.04218 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3454172 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5369908 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6890732 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7315216 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7280301 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0049021 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008006 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005337 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0014820 :DIS : CHARGE DISTANCE ( 0.0049021 for atom 1 spin 1) 0.0018401 :BIG check (qbig,qrms,qtot) 0.163D-02 0.171D-02 0.184D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.614459225806160E-007 20 :PLANE: INTERSTITIAL TOTAL 55.68638 DISTAN 0.144D-01 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.955D-01 % :REDuction and DMIX in Broyd: 1.0954 0.2000 :INFO : Dynamic rescale 0.238D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 53 :INFO : Bounds 0.575D-01 0.200D+00 0.823D+00 0.575D-01 :DIRM : MEMORY 8/8 RESCALE 2.381 RED 1.017 PRED 0.217 NEXT 0.122 :INFO : DMIXM and Projections 0.575D-01 0.122D+00 :DIRP : |BROYD|= 0.524D-02 |PRATT|= 0.225D-02 ANGLE= 83.9 DEGREES :DIRB : |BROYD|= 0.110D-01 |PRATT|= 0.608D-02 ANGLE= 67.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3455265 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5374507 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6887231 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7313479 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7280483 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.75696249 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 4.310 -0.845 -4.226 0.000 partial forces :FOR003: 3.ATOM 27.609 -26.862 -6.381 0.000 partial forces :FOR004: 4.ATOM 26.219 -10.833 -17.903 15.797 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -4.226 0.000 -0.845 partial forces :FCA003: 3.ATOM -6.381 0.000 -26.862 partial forces :FCA004: 4.ATOM -10.833 -17.903 15.797 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -4.226387083 0.000000000 -0.844534966 partial forces :FGL003: 3.ATOM -6.380584864 0.000000000 -26.862009678 partial forces :FGL004: 4.ATOM -10.832867950 -17.903170849 15.796859884 partial forces ------- LaTiO3.scf0 -------- --------- :ITE076: 76. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23787E+00 :EFG001: EFG = -3.43805 *10**21 V / m**2 V20 TOT/SRF= 2.56930 0.06190 V22 TOT/SRF= -0.16448 -0.01041 V22M TOT/SRF= 1.94295 0.02531 V21 TOT/SRF= -0.02496 0.00362 V21M TOT/SRF= -0.28512 -0.01209 -1.64786 1.94295 -0.02496 -3.43805 0.00000 0.00000 1.94295 -1.31891 -0.28512 0.00000 0.44616 0.00000 -0.02496 -0.28512 2.96677 0.00000 0.00000 2.99188 MAIN DIRECTIONS OF THE EFG 1.0000 0.9264 -0.0408 -0.9219 1.0000 -0.0845 -0.0371 0.1223 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.8 :ETA001: ASYMM. ETA = 0.74046 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25989E+00 :EFG002: EFG = -10.83561 *10**21 V / m**2 V20 TOT/SRF= 1.54618 0.00563 V22 TOT/SRF= -2.58413 -0.00719 V22M TOT/SRF= -9.60126 -0.03052 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.47681 -9.60126 0.00000 -10.83561 0.00000 0.00000 -9.60126 1.69144 0.00000 0.00000 9.05024 0.00000 0.00000 0.00000 1.78537 0.00000 0.00000 1.78537 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7664 0.0000 0.7664 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.67046 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71778E+00 :EFG003: EFG = 1.39751 *10**21 V / m**2 V20 TOT/SRF= 1.21028 0.64407 V22 TOT/SRF= -0.15795 0.10632 V22M TOT/SRF= 0.15848 0.06220 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85670 0.15848 0.00000 -0.92250 0.00000 0.00000 0.15848 -0.54081 0.00000 0.00000 -0.47501 0.00000 0.00000 0.00000 1.39751 0.00000 0.00000 1.39751 MAIN DIRECTIONS OF THE EFG 1.0000 0.4152 0.0000 -0.4152 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.5 :ETA003: ASYMM. ETA = 0.32021 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71754E+00 :EFG004: EFG = -1.48770 *10**21 V / m**2 V20 TOT/SRF= 0.50196 0.15884 V22 TOT/SRF= 0.58410 0.29868 V22M TOT/SRF= -0.36304 0.05900 V21 TOT/SRF= 0.89025 0.55461 V21M TOT/SRF= 0.75453 -0.02899 0.29430 -0.36304 0.89025 1.39720 0.00000 0.00000 -0.36304 -0.87391 0.75453 0.00000 0.09051 0.00000 0.89025 0.75453 0.57961 0.00000 0.00000 -1.48770 MAIN DIRECTIONS OF THE EFG 0.7366 1.0000 0.4919 0.2145 -0.8158 1.0000 1.0000 -0.5616 -0.5768 :ANG004: ANGLE WITH OLD X-AXIS = 56.5 :ETA004: ASYMM. ETA = 0.87833 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 14.715338228 -4.648812272 13.961723519 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.141266779 -38.988083897 -31.528969985 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 44.746922097 -16.853139487 -25.751588852 32.482524504 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733231E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733231E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5093139E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5093139E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9212933E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9212933E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8207732E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8207732E-03 :DEN : DENSITY INTEGRAL = -29861.83292165 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92282 -0.92282 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31552 -0.31552 :VZERO:v0,v0c,v0x -1.81752 -0.92282 -0.89470 v5,v5c,v5x -1.81752 -0.92282 -0.89470 :VZERY:v0,v0c,v0x -1.24087 -0.31552 -0.92535 v5,v5c,v5x -1.24087 -0.31552 -0.92535 :VZERX:v0,v0c,v0x -1.85535 -0.95764 -0.89771 v5,v5c,v5x -1.85535 -0.95764 -0.89771 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5276 E(BOTTOM)= -3.822 E(TOP)= -3.233 2 3 178 LOCAL ORBITAL :E1_0001: E( 1)= -1.7898 E(BOTTOM)= -2.232 E(TOP)= -1.348 1 2 179 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.195 E(TOP)= -200.000 0 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6839 E(BOTTOM)= -2.236 E(TOP)= -1.132 4 5 189 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3671 E(BOTTOM)= -1.204 E(TOP)= 0.470 3 4 188 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6018 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 189 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 190 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4720640 -3.4717426 -3.4714465 -3.4711420 -1.7514517 :EIG00006: -1.7511263 -1.7466891 -1.7463825 -1.7365636 -1.7363630 :EIG00011: -1.7336606 -1.7318564 -1.7192130 -1.7166679 -1.7164725 :EIG00016: -1.7138793 -1.6519846 -1.6458871 -1.6443054 -1.6412581 :EIG00021: -0.7229655 -0.6787672 -0.6737768 -0.6596655 -0.6568040 :EIG00026: -0.6525415 -0.6376158 -0.6345472 -0.6217814 -0.6178549 :EIG00031: -0.6049653 -0.6032120 -0.4579916 -0.4563207 -0.4533160 :EIG00036: -0.4499925 -0.4384857 -0.4315360 -0.4294888 -0.4270628 :EIG00041: -0.4246008 -0.3974235 -0.3781762 -0.3760565 0.2629187 :EIG00046: 0.2638944 0.2749603 0.2882371 0.3218734 0.3239279 :EIG00051: 0.3263082 0.3515124 0.3532329 0.3569040 0.3614182 :EIG00056: 0.3641721 0.3749627 0.3795911 0.3856380 0.3904941 :EIG00061: 0.3953091 0.3982837 0.4061359 0.4258346 0.4463987 :EIG00066: 0.4506335 0.4538690 0.4668689 0.4718775 0.4743727 :EIG00071: 0.4913551 0.5033243 0.5076547 0.5101878 0.5156091 :EIG00076: 0.5200607 0.5320341 0.5422486 0.5469276 0.5504678 :EIG00081: 0.7711918 0.7744693 0.7799442 0.7964606 0.8547571 :EIG00086: 0.8648116 0.8791016 0.8831582 0.8913667 0.8917798 :EIG00091: 0.8951018 0.8958170 0.9015727 0.9025558 0.9052363 :EIG00096: 0.9110499 0.9127242 0.9156650 0.9180269 0.9208232 :EIG00101: 0.9210631 0.9230581 0.9241813 0.9255995 0.9265317 :EIG00106: 0.9298149 0.9321774 0.9324355 0.9337817 0.9353588 :EIG00111: 0.9358040 0.9368147 0.9384045 0.9411939 0.9420128 :EIG00116: 0.9429754 0.9446217 0.9467948 0.9484989 0.9558441 :EIG00121: 0.9577428 0.9704579 0.9779170 0.9798087 0.9866357 :EIG00126: 0.9970351 0.9983881 1.0032093 1.0148440 1.0246766 :EIG00131: 1.0620785 1.0713550 1.0833888 1.0836664 1.0890280 :EIG00136: 1.0962550 1.1122412 1.1208010 1.1398538 1.1688907 :EIG00141: 1.1748267 1.1845050 1.1875140 1.1888098 1.1980281 :EIG00146: 1.2021073 1.2138771 1.2182673 1.2208342 1.3609901 :EIG00151: 1.4336073 1.4351119 1.4934175 1.5255930 1.5652296 :EIG00156: 1.6584748 1.6636577 1.6926117 1.6979734 1.6991398 :EIG00161: 1.7077901 1.7129405 1.7277691 1.7561346 1.7776446 :EIG00166: 1.7828610 1.7874312 1.7913180 1.8019489 1.8271478 :EIG00171: 1.8412506 1.8628702 1.8739045 1.8867913 1.9162275 :EIG00176: 1.9340033 1.9504884 1.9570555 1.9670808 1.9919156 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541718 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9457 1.4791 0.0375 1.9806 1.9821 1.9830 0.2461 0.2793 0.4897 0.2910 0.1729 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4405 5.7791 -1.7167 0.0503 -0.5981 0.0056 -0.5887 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: 0.0853 0.3585 0.1666 0.3680 1.4288 0.6177 0.0319 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: -2.04283 1.68820 -1.00323 3.04606 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.690617 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9270 5.2205 0.3674 0.1678 1.7425 1.7391 1.7390 0.0638 0.0804 0.0674 0.0755 0.0803 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6382 4.9429 -0.4491 0.0142 -0.6059 0.0048 -0.6013 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: 0.0456 0.4499 0.2776 0.4554 0.3532 0.4338 0.1631 0.4665 QXX QXY QYY QZZ UP TO R :VZZ002: -3.47514 -9.59862 1.68047 1.79467 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.731871 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7052 4.0043 0.0170 0.0041 1.3390 1.3298 1.3355 0.0051 0.0024 0.0015 0.0029 0.0051 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: 1.6910 -0.6233 0.0427 -0.8093 0.0065 -1.2710 0.0018 -1.5273 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: 0.0141 0.3971 3.9616 0.4079 0.0105 0.6036 0.0023 0.5734 QXX QXY QYY QZZ UP TO R :VZZ003: -0.54808 0.06848 -0.04324 0.59132 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729733 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7046 4.0042 0.0159 0.0039 1.3362 1.3360 1.3319 0.0031 0.0026 0.0028 0.0041 0.0033 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: 1.6904 -0.6253 0.0398 -0.8218 0.0061 -1.2967 0.0017 -1.5564 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: 0.0142 0.3935 3.9644 0.4100 0.0098 0.5931 0.0021 0.5597 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05062 -0.45224 -0.43903 0.38840 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.046285 :SUM : SUM OF EIGENVALUES = -75.126642440 :XSUM : SUM OF EIGENVALUES = -107.144901972 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24534349668 Phidc= 5.37635978477 Eimp-TrlogGimp= 2.18833856135 Tr(Sigma*G)/2-Phidc= -4.13101628809 = 8.73096055695 sum_i Sigma_oo(i)*n(i)/2= 4.41726463275 *n/2= 4.69407852208 :EORB -1.21449649436 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.641233971 Ry :2S 001: 2S -38.330472413 Ry :2PP001: 2P* -31.798808784 Ry :2P 001: 2P -31.374740042 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 14.646423825 2.203657350 -14.479696998 0.000000000 :1S 002: 1S -2844.608588924 Ry :2S 002: 2S -451.593465244 Ry :2PP002: 2P* -425.807716811 Ry :2P 002: 2P -395.442388979 Ry :3S 002: 3S -95.597836057 Ry :3PP002: 3P* -84.731896951 Ry :3P 002: 3P -78.813383541 Ry :3DD002: 3D* -59.791672190 Ry :3D 002: 3D -58.525502892 Ry :4S 002: 4S -18.302939925 Ry :4PP002: 4P* -14.306090542 Ry :4P 002: 4P -13.048273176 Ry :4DD002: 4D* -6.499739173 Ry :4D 002: 4D -6.281600085 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.547608672 10.997252569 24.162697741 0.000000000 :1S 003: 1S -36.453849556 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.282165477 5.785714540 7.434974227 -15.667936687 :1S 004: 1S -36.456764131 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838193 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.625131 0.000000 8473.911844 8571.536976 :RTO002: 2 491.085514 0.000000 537553.489299 538044.574812 :RTO003: 3 14.977724 0.000000 304.060525 319.038248 :RTO004: 4 14.971471 0.000000 304.062061 319.033533 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3513461 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5417179 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6889990 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7318714 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7297334 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.03957 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3455265 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5374507 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6887231 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7313479 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7280483 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0037652 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004830 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007091 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0018713 :DIS : CHARGE DISTANCE ( 0.0037652 for atom 1 spin 1) 0.0017400 :BIG check (qbig,qrms,qtot) 0.126D-02 0.148D-02 0.174D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.461249516655336E-007 20 :PLANE: INTERSTITIAL TOTAL 55.69176 DISTAN 0.137D-01 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.880D-01 % :REDuction and DMIX in Broyd: 1.0956 0.2000 :INFO : Dynamic rescale 0.238D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 54 :INFO : Bounds 0.621D-01 0.200D+00 0.783D+00 0.621D-01 :DIRM : MEMORY 8/8 RESCALE 2.383 RED 0.926 PRED 0.122 NEXT 0.128 :INFO : DMIXM and Projections 0.621D-01 0.128D+00 :DIRP : |BROYD|= 0.996D-03 |PRATT|= 0.231D-02 ANGLE= 76.6 DEGREES :DIRB : |BROYD|= 0.228D-02 |PRATT|= 0.608D-02 ANGLE= 83.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3447839 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5373837 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6887990 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7314221 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7280996 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.75910517 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 2.499 -2.445 -0.518 0.000 partial forces :FOR003: 3.ATOM 28.944 -27.991 -7.366 0.000 partial forces :FOR004: 4.ATOM 27.216 -11.067 -18.317 16.815 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.518 0.000 -2.445 partial forces :FCA003: 3.ATOM -7.366 0.000 -27.991 partial forces :FCA004: 4.ATOM -11.067 -18.317 16.815 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 -0.517973479 0.000000000 -2.445154922 partial forces :FGL003: 3.ATOM -7.366272244 0.000000000 -27.990831328 partial forces :FGL004: 4.ATOM -11.067424947 -18.316614625 16.814587817 partial forces ------- LaTiO3.scf0 -------- --------- :ITE077: 77. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23781E+00 :EFG001: EFG = -3.44375 *10**21 V / m**2 V20 TOT/SRF= 2.57822 0.06204 V22 TOT/SRF= -0.17341 -0.01054 V22M TOT/SRF= 1.94321 0.02529 V21 TOT/SRF= -0.02924 0.00357 V21M TOT/SRF= -0.27758 -0.01197 -1.66194 1.94321 -0.02924 -3.44375 0.00000 0.00000 1.94321 -1.31513 -0.27758 0.00000 0.44255 0.00000 -0.02924 -0.27758 2.97707 0.00000 0.00000 3.00120 MAIN DIRECTIONS OF THE EFG 1.0000 0.9217 -0.0407 -0.9175 1.0000 -0.0826 -0.0351 0.1202 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.7 :ETA001: ASYMM. ETA = 0.74298 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25990E+00 :EFG002: EFG = -10.83999 *10**21 V / m**2 V20 TOT/SRF= 1.54646 0.00562 V22 TOT/SRF= -2.58849 -0.00716 V22M TOT/SRF= -9.60444 -0.03051 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.48134 -9.60444 0.00000 -10.83999 0.00000 0.00000 -9.60444 1.69564 0.00000 0.00000 9.05429 0.00000 0.00000 0.00000 1.78570 0.00000 0.00000 1.78570 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7662 0.0000 0.7662 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.67053 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71776E+00 :EFG003: EFG = 1.40548 *10**21 V / m**2 V20 TOT/SRF= 1.21718 0.64423 V22 TOT/SRF= -0.15763 0.10636 V22M TOT/SRF= 0.15818 0.06221 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86038 0.15818 0.00000 -0.92606 0.00000 0.00000 0.15818 -0.54511 0.00000 0.00000 -0.47943 0.00000 0.00000 0.00000 1.40548 0.00000 0.00000 1.40548 MAIN DIRECTIONS OF THE EFG 1.0000 0.4152 0.0000 -0.4152 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.5 :ETA003: ASYMM. ETA = 0.31778 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71753E+00 :EFG004: EFG = -1.49178 *10**21 V / m**2 V20 TOT/SRF= 0.50480 0.15876 V22 TOT/SRF= 0.58697 0.29874 V22M TOT/SRF= -0.36300 0.05899 V21 TOT/SRF= 0.89731 0.55468 V21M TOT/SRF= 0.75396 -0.02898 0.29552 -0.36300 0.89731 1.40596 0.00000 0.00000 -0.36300 -0.87842 0.75396 0.00000 0.08582 0.00000 0.89731 0.75396 0.58289 0.00000 0.00000 -1.49178 MAIN DIRECTIONS OF THE EFG 0.7385 1.0000 0.4925 0.2127 -0.8179 1.0000 1.0000 -0.5646 -0.5764 :ANG004: ANGLE WITH OLD X-AXIS = 56.5 :ETA004: ASYMM. ETA = 0.88494 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 19.540555106 -4.830300967 18.934135482 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.022684900 -38.692149384 -31.704677584 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 44.826450466 -16.780947221 -25.844490910 32.555687081 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733317E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733317E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5092394E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5092394E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9202323E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9202323E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8199510E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8199510E-03 :DEN : DENSITY INTEGRAL = -29861.83909652 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92278 -0.92278 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31552 -0.31552 :VZERO:v0,v0c,v0x -1.81748 -0.92278 -0.89470 v5,v5c,v5x -1.81748 -0.92278 -0.89470 :VZERY:v0,v0c,v0x -1.24087 -0.31552 -0.92535 v5,v5c,v5x -1.24087 -0.31552 -0.92535 :VZERX:v0,v0c,v0x -1.85535 -0.95764 -0.89770 v5,v5c,v5x -1.85535 -0.95764 -0.89770 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5278 E(BOTTOM)= -3.822 E(TOP)= -3.233 2 3 175 LOCAL ORBITAL :E1_0001: E( 1)= -1.7899 E(BOTTOM)= -2.232 E(TOP)= -1.348 1 2 179 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.195 E(TOP)= -200.000 0 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6839 E(BOTTOM)= -2.236 E(TOP)= -1.132 4 5 187 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3670 E(BOTTOM)= -1.204 E(TOP)= 0.470 3 4 192 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6018 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 191 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 190 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4721836 -3.4718622 -3.4715662 -3.4712617 -1.7515859 :EIG00006: -1.7512612 -1.7468260 -1.7465188 -1.7366683 -1.7364764 :EIG00011: -1.7337590 -1.7319641 -1.7193088 -1.7167532 -1.7165767 :EIG00016: -1.7139749 -1.6519544 -1.6458603 -1.6442745 -1.6412271 :EIG00021: -0.7229770 -0.6787825 -0.6737901 -0.6596770 -0.6568152 :EIG00026: -0.6525528 -0.6376303 -0.6345623 -0.6217982 -0.6178698 :EIG00031: -0.6049843 -0.6032273 -0.4579755 -0.4563014 -0.4532965 :EIG00036: -0.4499698 -0.4384630 -0.4315203 -0.4294727 -0.4270450 :EIG00041: -0.4245827 -0.3974081 -0.3781648 -0.3760444 0.2628870 :EIG00046: 0.2638764 0.2749256 0.2881972 0.3218338 0.3238805 :EIG00051: 0.3262657 0.3514926 0.3532125 0.3568820 0.3614047 :EIG00056: 0.3641548 0.3749488 0.3795669 0.3856215 0.3904773 :EIG00061: 0.3952851 0.3982664 0.4061172 0.4258207 0.4463864 :EIG00066: 0.4506046 0.4538579 0.4668602 0.4718708 0.4743606 :EIG00071: 0.4913488 0.5033149 0.5076466 0.5101704 0.5155862 :EIG00076: 0.5200440 0.5320238 0.5422356 0.5469074 0.5504473 :EIG00081: 0.7711228 0.7743886 0.7798805 0.7963925 0.8546906 :EIG00086: 0.8647754 0.8790723 0.8830972 0.8913943 0.8917435 :EIG00091: 0.8950868 0.8958142 0.9015995 0.9025588 0.9052842 :EIG00096: 0.9110899 0.9127510 0.9157176 0.9180826 0.9208738 :EIG00101: 0.9211168 0.9231062 0.9242234 0.9256052 0.9265820 :EIG00106: 0.9298589 0.9322188 0.9324819 0.9338106 0.9354084 :EIG00111: 0.9358524 0.9368420 0.9384549 0.9412302 0.9420541 :EIG00116: 0.9430196 0.9446759 0.9468357 0.9484975 0.9558288 :EIG00121: 0.9577645 0.9704567 0.9778534 0.9797690 0.9865615 :EIG00126: 0.9969982 0.9983912 1.0031844 1.0147844 1.0246833 :EIG00131: 1.0620771 1.0713599 1.0833218 1.0836569 1.0890028 :EIG00136: 1.0962456 1.1122258 1.1207801 1.1398419 1.1688971 :EIG00141: 1.1748362 1.1844360 1.1875048 1.1887446 1.1979752 :EIG00146: 1.2020755 1.2138778 1.2182678 1.2208384 1.3609804 :EIG00151: 1.4336077 1.4351045 1.4934142 1.5255835 1.5652228 :EIG00156: 1.6584718 1.6636558 1.6925998 1.6979529 1.6991245 :EIG00161: 1.7077756 1.7129291 1.7277606 1.7561171 1.7776156 :EIG00166: 1.7828394 1.7874017 1.7913074 1.8019145 1.8271189 :EIG00171: 1.8412347 1.8628616 1.8738975 1.8867788 1.9162066 :EIG00176: 1.9339824 1.9504769 1.9570352 1.9670664 1.9918968 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542165 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9458 1.4794 0.0375 1.9806 1.9821 1.9831 0.2462 0.2794 0.4898 0.2911 0.1730 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4406 5.7792 -1.7168 0.0503 -0.5981 0.0056 -0.5887 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: 0.0853 0.3585 0.1666 0.3679 1.4291 0.6176 0.0319 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: -2.04099 1.68881 -1.00442 3.04541 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.690534 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9270 5.2205 0.3674 0.1678 1.7425 1.7391 1.7390 0.0638 0.0804 0.0674 0.0755 0.0803 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6382 4.9429 -0.4491 0.0142 -0.6060 0.0048 -0.6013 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: 0.0456 0.4499 0.2776 0.4554 0.3532 0.4338 0.1630 0.4665 QXX QXY QYY QZZ UP TO R :VZZ002: -3.47517 -9.59766 1.67971 1.79547 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.731828 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7052 4.0043 0.0170 0.0041 1.3390 1.3298 1.3355 0.0051 0.0024 0.0015 0.0029 0.0051 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: 1.6910 -0.6233 0.0427 -0.8093 0.0065 -1.2710 0.0018 -1.5274 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: 0.0141 0.3971 3.9616 0.4079 0.0105 0.6035 0.0023 0.5734 QXX QXY QYY QZZ UP TO R :VZZ003: -0.54866 0.06841 -0.04427 0.59293 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729752 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7046 4.0042 0.0159 0.0039 1.3362 1.3361 1.3319 0.0031 0.0026 0.0028 0.0041 0.0033 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: 1.6904 -0.6253 0.0398 -0.8217 0.0061 -1.2968 0.0017 -1.5564 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: 0.0142 0.3935 3.9644 0.4099 0.0098 0.5930 0.0021 0.5596 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05114 -0.45211 -0.43984 0.38869 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.047344 :SUM : SUM OF EIGENVALUES = -75.130777073 :XSUM : SUM OF EIGENVALUES = -107.151701262 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24534349668 Phidc= 5.37635978477 Eimp-TrlogGimp= 2.18833856135 Tr(Sigma*G)/2-Phidc= -4.13101628809 = 8.73096055695 sum_i Sigma_oo(i)*n(i)/2= 4.41726463275 *n/2= 4.69407852208 :EORB -1.21449649436 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.641520921 Ry :2S 001: 2S -38.330686792 Ry :2PP001: 2P* -31.799032438 Ry :2P 001: 2P -31.374963039 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 19.152420501 2.449395296 -18.995148689 0.000000000 :1S 002: 1S -2844.608442975 Ry :2S 002: 2S -451.593317971 Ry :2PP002: 2P* -425.807569376 Ry :2P 002: 2P -395.442241586 Ry :3S 002: 3S -95.597699904 Ry :3PP002: 3P* -84.731760113 Ry :3P 002: 3P -78.813247734 Ry :3DD002: 3D* -59.791533865 Ry :3D 002: 3D -58.525364867 Ry :4S 002: 4S -18.302845508 Ry :4PP002: 4P* -14.305998431 Ry :4P 002: 4P -13.048184109 Ry :4DD002: 4D* -6.499655948 Ry :4D 002: 4D -6.281517744 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.559515276 10.981441635 24.182964899 0.000000000 :1S 003: 1S -36.453865598 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.343566658 5.778133736 7.481783043 -15.720131385 :1S 004: 1S -36.456840595 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838185 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.625995 0.000000 8473.912971 8571.538967 :RTO002: 2 491.077834 0.000000 537553.482213 538044.560047 :RTO003: 3 14.977635 0.000000 304.060569 319.038203 :RTO004: 4 14.971568 0.000000 304.062166 319.033734 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3514299 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5421653 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6889159 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7318284 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7297517 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.04108 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3447839 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5373837 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6887990 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7314221 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7280996 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0043006 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005293 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006429 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0019569 :DIS : CHARGE DISTANCE ( 0.0043006 for atom 1 spin 1) 0.0018773 :BIG check (qbig,qrms,qtot) 0.143D-02 0.164D-02 0.188D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.477250785555680E-007 20 :PLANE: INTERSTITIAL TOTAL 55.69074 DISTAN 0.138D-01 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.889D-01 % :REDuction and DMIX in Broyd: 1.0956 0.2000 :INFO : Dynamic rescale 0.239D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 55 :INFO : Bounds 0.615D-01 0.200D+00 0.789D+00 0.615D-01 :DIRM : MEMORY 8/8 RESCALE 2.388 RED 1.009 PRED 0.128 NEXT 0.127 :INFO : DMIXM and Projections 0.615D-01 0.127D+00 :DIRP : |BROYD|= 0.401D-03 |PRATT|= 0.231D-02 ANGLE= 110.4 DEGREES :DIRB : |BROYD|= 0.811D-03 |PRATT|= 0.608D-02 ANGLE= 105.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3452989 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5373432 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6887840 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7313991 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7280745 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.75814298 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 2.382 -2.381 -0.061 0.000 partial forces :FOR003: 3.ATOM 28.713 -27.711 -7.522 0.000 partial forces :FOR004: 4.ATOM 27.234 -11.003 -18.363 16.836 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.061 0.000 -2.381 partial forces :FCA003: 3.ATOM -7.522 0.000 -27.711 partial forces :FCA004: 4.ATOM -11.003 -18.363 16.836 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 -0.061013207 0.000000000 -2.380905671 partial forces :FGL003: 3.ATOM -7.521712685 0.000000000 -27.710707749 partial forces :FGL004: 4.ATOM -11.002813485 -18.362707867 16.835555696 partial forces ------- LaTiO3.scf0 -------- --------- :ITE078: 78. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23782E+00 :EFG001: EFG = -3.44162 *10**21 V / m**2 V20 TOT/SRF= 2.57461 0.06198 V22 TOT/SRF= -0.17046 -0.01050 V22M TOT/SRF= 1.94324 0.02529 V21 TOT/SRF= -0.02741 0.00359 V21M TOT/SRF= -0.28027 -0.01200 -1.65691 1.94324 -0.02741 -3.44162 0.00000 0.00000 1.94324 -1.31599 -0.28027 0.00000 0.44426 0.00000 -0.02741 -0.28027 2.97290 0.00000 0.00000 2.99736 MAIN DIRECTIONS OF THE EFG 1.0000 0.9233 -0.0407 -0.9189 1.0000 -0.0833 -0.0359 0.1208 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.7 :ETA001: ASYMM. ETA = 0.74183 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25991E+00 :EFG002: EFG = -10.83810 *10**21 V / m**2 V20 TOT/SRF= 1.54605 0.00562 V22 TOT/SRF= -2.58705 -0.00717 V22M TOT/SRF= -9.60312 -0.03051 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.47966 -9.60312 0.00000 -10.83810 0.00000 0.00000 -9.60312 1.69443 0.00000 0.00000 9.05287 0.00000 0.00000 0.00000 1.78523 0.00000 0.00000 1.78523 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7663 0.0000 0.7663 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.67056 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71777E+00 :EFG003: EFG = 1.40321 *10**21 V / m**2 V20 TOT/SRF= 1.21522 0.64422 V22 TOT/SRF= -0.15798 0.10634 V22M TOT/SRF= 0.15836 0.06221 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85958 0.15836 0.00000 -0.92529 0.00000 0.00000 0.15836 -0.54363 0.00000 0.00000 -0.47792 0.00000 0.00000 0.00000 1.40321 0.00000 0.00000 1.40321 MAIN DIRECTIONS OF THE EFG 1.0000 0.4149 0.0000 -0.4149 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.5 :ETA003: ASYMM. ETA = 0.31882 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71754E+00 :EFG004: EFG = -1.49061 *10**21 V / m**2 V20 TOT/SRF= 0.50393 0.15880 V22 TOT/SRF= 0.58609 0.29873 V22M TOT/SRF= -0.36301 0.05899 V21 TOT/SRF= 0.89524 0.55469 V21M TOT/SRF= 0.75421 -0.02899 0.29515 -0.36301 0.89524 1.40337 0.00000 0.00000 -0.36301 -0.87703 0.75421 0.00000 0.08724 0.00000 0.89524 0.75421 0.58188 0.00000 0.00000 -1.49061 MAIN DIRECTIONS OF THE EFG 0.7380 1.0000 0.4923 0.2133 -0.8173 1.0000 1.0000 -0.5637 -0.5766 :ANG004: ANGLE WITH OLD X-AXIS = 56.5 :ETA004: ASYMM. ETA = 0.88295 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 17.758630178 -4.388300514 17.207898314 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 49.993135022 -38.699466607 -31.649088987 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 44.774577897 -16.788491932 -25.814251508 32.504365607 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733297E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733297E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5092711E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5092711E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9206039E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9206039E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8202698E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8202698E-03 :DEN : DENSITY INTEGRAL = -29861.83826063 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92280 -0.92280 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31553 -0.31553 :VZERO:v0,v0c,v0x -1.81751 -0.92280 -0.89470 v5,v5c,v5x -1.81751 -0.92280 -0.89470 :VZERY:v0,v0c,v0x -1.24089 -0.31553 -0.92536 v5,v5c,v5x -1.24089 -0.31553 -0.92536 :VZERX:v0,v0c,v0x -1.85536 -0.95765 -0.89771 v5,v5c,v5x -1.85536 -0.95765 -0.89771 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5278 E(BOTTOM)= -3.822 E(TOP)= -3.233 2 3 180 LOCAL ORBITAL :E1_0001: E( 1)= -1.7899 E(BOTTOM)= -2.232 E(TOP)= -1.348 1 2 179 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.195 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6839 E(BOTTOM)= -2.235 E(TOP)= -1.132 4 5 183 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3670 E(BOTTOM)= -1.204 E(TOP)= 0.470 3 4 186 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 101 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6018 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 193 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 186 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4721950 -3.4718736 -3.4715775 -3.4712730 -1.7515849 :EIG00006: -1.7512600 -1.7468246 -1.7465177 -1.7366823 -1.7364867 :EIG00011: -1.7337753 -1.7319776 -1.7193262 -1.7167736 -1.7165917 :EIG00016: -1.7139930 -1.6519460 -1.6458525 -1.6442661 -1.6412188 :EIG00021: -0.7229714 -0.6787766 -0.6737832 -0.6596705 -0.6568076 :EIG00026: -0.6525464 -0.6376257 -0.6345574 -0.6217929 -0.6178629 :EIG00031: -0.6049804 -0.6032212 -0.4579665 -0.4562931 -0.4532871 :EIG00036: -0.4499612 -0.4384538 -0.4315103 -0.4294630 -0.4270353 :EIG00041: -0.4245742 -0.3974011 -0.3781561 -0.3760359 0.2628931 :EIG00046: 0.2638818 0.2749296 0.2882055 0.3218350 0.3238861 :EIG00051: 0.3262682 0.3514992 0.3532194 0.3568876 0.3614079 :EIG00056: 0.3641606 0.3749535 0.3795721 0.3856256 0.3904825 :EIG00061: 0.3952925 0.3982704 0.4061237 0.4258270 0.4463926 :EIG00066: 0.4506126 0.4538645 0.4668658 0.4718787 0.4743664 :EIG00071: 0.4913548 0.5033210 0.5076525 0.5101754 0.5155909 :EIG00076: 0.5200490 0.5320285 0.5422403 0.5469142 0.5504537 :EIG00081: 0.7711207 0.7743897 0.7798744 0.7963846 0.8546908 :EIG00086: 0.8647665 0.8790712 0.8830984 0.8913976 0.8917439 :EIG00091: 0.8950887 0.8958146 0.9016021 0.9025586 0.9052883 :EIG00096: 0.9110939 0.9127554 0.9157201 0.9180858 0.9208766 :EIG00101: 0.9211204 0.9231107 0.9242280 0.9256078 0.9265847 :EIG00106: 0.9298623 0.9322219 0.9324858 0.9338118 0.9354111 :EIG00111: 0.9358550 0.9368443 0.9384586 0.9412344 0.9420571 :EIG00116: 0.9430221 0.9446775 0.9468384 0.9484949 0.9558230 :EIG00121: 0.9577691 0.9704566 0.9778496 0.9797695 0.9865595 :EIG00126: 0.9969988 0.9983970 1.0031910 1.0147860 1.0246919 :EIG00131: 1.0620844 1.0713691 1.0833222 1.0836649 1.0890117 :EIG00136: 1.0962536 1.1122299 1.1207836 1.1398461 1.1689062 :EIG00141: 1.1748463 1.1844304 1.1875138 1.1887386 1.1979763 :EIG00146: 1.2020795 1.2138855 1.2182755 1.2208473 1.3609877 :EIG00151: 1.4336137 1.4351121 1.4934219 1.5255928 1.5652304 :EIG00156: 1.6584800 1.6636625 1.6926056 1.6979595 1.6991313 :EIG00161: 1.7077819 1.7129349 1.7277707 1.7561219 1.7776216 :EIG00166: 1.7828491 1.7874086 1.7913125 1.8019206 1.8271284 :EIG00171: 1.8412370 1.8628675 1.8739035 1.8867869 1.9162127 :EIG00176: 1.9339895 1.9504822 1.9570424 1.9670750 1.9919020 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542221 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9458 1.4795 0.0375 1.9806 1.9821 1.9831 0.2462 0.2794 0.4899 0.2911 0.1730 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4406 5.7792 -1.7168 0.0503 -0.5981 0.0056 -0.5887 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: 0.0853 0.3585 0.1666 0.3679 1.4292 0.6177 0.0319 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: -2.04209 1.68893 -1.00446 3.04655 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.690544 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9270 5.2205 0.3674 0.1678 1.7425 1.7391 1.7390 0.0638 0.0804 0.0674 0.0755 0.0803 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6382 4.9429 -0.4491 0.0142 -0.6060 0.0048 -0.6013 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: 0.0456 0.4499 0.2776 0.4554 0.3532 0.4338 0.1630 0.4665 QXX QXY QYY QZZ UP TO R :VZZ002: -3.47555 -9.59792 1.68009 1.79547 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.731833 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7052 4.0043 0.0170 0.0041 1.3390 1.3298 1.3355 0.0051 0.0024 0.0015 0.0029 0.0051 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: 1.6910 -0.6233 0.0427 -0.8093 0.0065 -1.2710 0.0018 -1.5274 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: 0.0141 0.3971 3.9616 0.4079 0.0105 0.6035 0.0023 0.5734 QXX QXY QYY QZZ UP TO R :VZZ003: -0.54879 0.06837 -0.04451 0.59330 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729734 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7046 4.0042 0.0159 0.0039 1.3362 1.3361 1.3319 0.0031 0.0026 0.0028 0.0041 0.0033 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: 1.6904 -0.6253 0.0398 -0.8217 0.0061 -1.2967 0.0017 -1.5564 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: 0.0142 0.3935 3.9644 0.4099 0.0098 0.5930 0.0021 0.5596 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05120 -0.45207 -0.44007 0.38886 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.047438 :SUM : SUM OF EIGENVALUES = -75.130234083 :XSUM : SUM OF EIGENVALUES = -107.150858770 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24534349668 Phidc= 5.37635978477 Eimp-TrlogGimp= 2.18833856135 Tr(Sigma*G)/2-Phidc= -4.13101628809 = 8.73096055695 sum_i Sigma_oo(i)*n(i)/2= 4.41726463275 *n/2= 4.69407852208 :EORB -1.21449649436 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.641511876 Ry :2S 001: 2S -38.330692781 Ry :2PP001: 2P* -31.799036572 Ry :2P 001: 2P -31.374967297 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 17.552414767 2.037943607 -17.433704426 0.000000000 :1S 002: 1S -2844.608455494 Ry :2S 002: 2S -451.593331962 Ry :2PP002: 2P* -425.807583189 Ry :2P 002: 2P -395.442255468 Ry :3S 002: 3S -95.597712592 Ry :3PP002: 3P* -84.731772904 Ry :3P 002: 3P -78.813260331 Ry :3DD002: 3D* -59.791546930 Ry :3D 002: 3D -58.525377881 Ry :4S 002: 4S -18.302848954 Ry :4PP002: 4P* -14.306001376 Ry :4P 002: 4P -13.048186389 Ry :4DD002: 4D* -6.499657024 Ry :4D 002: 4D -6.281518608 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.545591202 10.956280684 24.179088606 0.000000000 :1S 003: 1S -36.453853716 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.308409819 5.774939763 7.460676649 -15.690323285 :1S 004: 1S -36.456825680 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838187 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.626077 0.000000 8473.912765 8571.538843 :RTO002: 2 491.080518 0.000000 537553.483542 538044.564060 :RTO003: 3 14.977715 0.000000 304.060555 319.038270 :RTO004: 4 14.971384 0.000000 304.062146 319.033530 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3513680 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5422211 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6889261 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7318327 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7297339 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.04116 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3452989 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5373432 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6887840 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7313991 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7280745 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0043704 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005127 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006466 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0019292 :DIS : CHARGE DISTANCE ( 0.0043704 for atom 1 spin 1) 0.0018776 :BIG check (qbig,qrms,qtot) 0.146D-02 0.165D-02 0.188D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.493614388923392E-007 20 :PLANE: INTERSTITIAL TOTAL 55.69160 DISTAN 0.139D-01 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.893D-01 % :REDuction and DMIX in Broyd: 1.0956 0.2000 :INFO : Dynamic rescale 0.239D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 56 :INFO : Bounds 0.613D-01 0.200D+00 0.799D+00 0.613D-01 :DIRM : MEMORY 8/8 RESCALE 2.393 RED 1.004 PRED 0.127 NEXT 0.125 :INFO : DMIXM and Projections 0.613D-01 0.125D+00 :DIRP : |BROYD|= 0.991D-03 |PRATT|= 0.232D-02 ANGLE= 60.2 DEGREES :DIRB : |BROYD|= 0.172D-02 |PRATT|= 0.608D-02 ANGLE= 65.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3439847 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5374458 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6888302 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7314609 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7281335 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.75810418 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 2.361 -2.350 -0.226 0.000 partial forces :FOR003: 3.ATOM 28.731 -27.743 -7.470 0.000 partial forces :FOR004: 4.ATOM 27.219 -11.014 -18.354 16.814 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.226 0.000 -2.350 partial forces :FCA003: 3.ATOM -7.470 0.000 -27.743 partial forces :FCA004: 4.ATOM -11.014 -18.354 16.814 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 -0.225806112 0.000000000 -2.350356907 partial forces :FGL003: 3.ATOM -7.470000381 0.000000000 -27.743185923 partial forces :FGL004: 4.ATOM -11.013552169 -18.353574859 16.814042322 partial forces ------- LaTiO3.scf0 -------- --------- :ITE079: 79. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23781E+00 :EFG001: EFG = -3.44035 *10**21 V / m**2 V20 TOT/SRF= 2.57510 0.06195 V22 TOT/SRF= -0.17321 -0.01053 V22M TOT/SRF= 1.94160 0.02524 V21 TOT/SRF= -0.02892 0.00357 V21M TOT/SRF= -0.27755 -0.01196 -1.65995 1.94160 -0.02892 -3.44035 0.00000 0.00000 1.94160 -1.31352 -0.27755 0.00000 0.44276 0.00000 -0.02892 -0.27755 2.97346 0.00000 0.00000 2.99760 MAIN DIRECTIONS OF THE EFG 1.0000 0.9217 -0.0407 -0.9175 1.0000 -0.0827 -0.0352 0.1202 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.7 :ETA001: ASYMM. ETA = 0.74261 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25988E+00 :EFG002: EFG = -10.84015 *10**21 V / m**2 V20 TOT/SRF= 1.54590 0.00562 V22 TOT/SRF= -2.58912 -0.00716 V22M TOT/SRF= -9.60477 -0.03051 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.48165 -9.60477 0.00000 -10.84015 0.00000 0.00000 -9.60477 1.69660 0.00000 0.00000 9.05510 0.00000 0.00000 0.00000 1.78505 0.00000 0.00000 1.78505 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7661 0.0000 0.7661 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.67066 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71774E+00 :EFG003: EFG = 1.40845 *10**21 V / m**2 V20 TOT/SRF= 1.21976 0.64423 V22 TOT/SRF= -0.15819 0.10635 V22M TOT/SRF= 0.15831 0.06221 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86242 0.15831 0.00000 -0.92803 0.00000 0.00000 0.15831 -0.54603 0.00000 0.00000 -0.48042 0.00000 0.00000 0.00000 1.40845 0.00000 0.00000 1.40845 MAIN DIRECTIONS OF THE EFG 1.0000 0.4144 0.0000 -0.4144 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.5 :ETA003: ASYMM. ETA = 0.31780 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71752E+00 :EFG004: EFG = -1.49342 *10**21 V / m**2 V20 TOT/SRF= 0.50554 0.15877 V22 TOT/SRF= 0.58770 0.29872 V22M TOT/SRF= -0.36311 0.05899 V21 TOT/SRF= 0.89967 0.55468 V21M TOT/SRF= 0.75425 -0.02898 0.29582 -0.36311 0.89967 1.40881 0.00000 0.00000 -0.36311 -0.87957 0.75425 0.00000 0.08461 0.00000 0.89967 0.75425 0.58375 0.00000 0.00000 -1.49342 MAIN DIRECTIONS OF THE EFG 0.7391 1.0000 0.4929 0.2123 -0.8188 1.0000 1.0000 -0.5652 -0.5766 :ANG004: ANGLE WITH OLD X-AXIS = 56.5 :ETA004: ASYMM. ETA = 0.88669 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 18.357234496 -4.396458261 17.822996748 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 49.900686406 -38.569026341 -31.662417958 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 44.714575317 -16.741906659 -25.777406265 32.475023224 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733258E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733258E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5092495E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5092495E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9199555E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9199555E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8197732E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8197732E-03 :DEN : DENSITY INTEGRAL = -29861.83806806 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92277 -0.92277 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31549 -0.31549 :VZERO:v0,v0c,v0x -1.81746 -0.92277 -0.89469 v5,v5c,v5x -1.81746 -0.92277 -0.89469 :VZERY:v0,v0c,v0x -1.24084 -0.31549 -0.92535 v5,v5c,v5x -1.24084 -0.31549 -0.92535 :VZERX:v0,v0c,v0x -1.85531 -0.95762 -0.89770 v5,v5c,v5x -1.85531 -0.95762 -0.89770 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5277 E(BOTTOM)= -3.822 E(TOP)= -3.233 2 3 179 LOCAL ORBITAL :E1_0001: E( 1)= -1.7899 E(BOTTOM)= -2.232 E(TOP)= -1.348 1 2 175 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.195 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6839 E(BOTTOM)= -2.236 E(TOP)= -1.132 4 5 182 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3670 E(BOTTOM)= -1.204 E(TOP)= 0.470 3 4 188 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 99 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6018 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 189 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 190 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4721455 -3.4718241 -3.4715280 -3.4712235 -1.7515332 :EIG00006: -1.7512083 -1.7467727 -1.7464655 -1.7366346 -1.7364442 :EIG00011: -1.7337249 -1.7319300 -1.7192938 -1.7167373 -1.7165616 :EIG00016: -1.7139597 -1.6519667 -1.6458717 -1.6442868 -1.6412394 :EIG00021: -0.7229774 -0.6787824 -0.6737917 -0.6596787 -0.6568188 :EIG00026: -0.6525544 -0.6376288 -0.6345612 -0.6217959 -0.6178711 :EIG00031: -0.6049809 -0.6032272 -0.4579856 -0.4563136 -0.4533083 :EIG00036: -0.4499824 -0.4384753 -0.4315311 -0.4294835 -0.4270565 :EIG00041: -0.4245940 -0.3974173 -0.3781731 -0.3760527 0.2628878 :EIG00046: 0.2638775 0.2749281 0.2881958 0.3218419 0.3238844 :EIG00051: 0.3262728 0.3514928 0.3532132 0.3568842 0.3614039 :EIG00056: 0.3641546 0.3749469 0.3795683 0.3856220 0.3904770 :EIG00061: 0.3952833 0.3982655 0.4061180 0.4258188 0.4463846 :EIG00066: 0.4506024 0.4538568 0.4668591 0.4718681 0.4743606 :EIG00071: 0.4913468 0.5033144 0.5076455 0.5101732 0.5155895 :EIG00076: 0.5200472 0.5320250 0.5422368 0.5469078 0.5504497 :EIG00081: 0.7711364 0.7744067 0.7799017 0.7964131 0.8547079 :EIG00086: 0.8647845 0.8790759 0.8831137 0.8913846 0.8917555 :EIG00091: 0.8950908 0.8958167 0.9015902 0.9025586 0.9052718 :EIG00096: 0.9110787 0.9127440 0.9157047 0.9180698 0.9208605 :EIG00101: 0.9211034 0.9230948 0.9242132 0.9256029 0.9265706 :EIG00106: 0.9298490 0.9322100 0.9324701 0.9338063 0.9353969 :EIG00111: 0.9358415 0.9368357 0.9384431 0.9412225 0.9420444 :EIG00116: 0.9430101 0.9446644 0.9468272 0.9484985 0.9558335 :EIG00121: 0.9577567 0.9704551 0.9778762 0.9797786 0.9865795 :EIG00126: 0.9970026 0.9983845 1.0031843 1.0147959 1.0246727 :EIG00131: 1.0620682 1.0713506 1.0833336 1.0836487 1.0889999 :EIG00136: 1.0962412 1.1122228 1.1207771 1.1398393 1.1688861 :EIG00141: 1.1748232 1.1844613 1.1874990 1.1887698 1.1979841 :EIG00146: 1.2020767 1.2138692 1.2182599 1.2208283 1.3609745 :EIG00151: 1.4335969 1.4350962 1.4934076 1.5255786 1.5652159 :EIG00156: 1.6584634 1.6636495 1.6925953 1.6979498 1.6991198 :EIG00161: 1.7077700 1.7129232 1.7277540 1.7561138 1.7776156 :EIG00166: 1.7828334 1.7873999 1.7913016 1.8019133 1.8271179 :EIG00171: 1.8412300 1.8628563 1.8738920 1.8867760 1.9162016 :EIG00176: 1.9339758 1.9504699 1.9570292 1.9670596 1.9918919 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541976 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9457 1.4793 0.0375 1.9806 1.9821 1.9831 0.2462 0.2793 0.4898 0.2910 0.1730 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4405 5.7791 -1.7167 0.0503 -0.5981 0.0056 -0.5887 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: 0.0853 0.3585 0.1666 0.3680 1.4290 0.6177 0.0319 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: -2.04157 1.68946 -1.00504 3.04661 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.690497 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9270 5.2204 0.3674 0.1678 1.7425 1.7390 1.7389 0.0638 0.0804 0.0674 0.0755 0.0803 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6382 4.9428 -0.4491 0.0142 -0.6060 0.0048 -0.6013 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: 0.0456 0.4499 0.2776 0.4554 0.3532 0.4338 0.1630 0.4665 QXX QXY QYY QZZ UP TO R :VZZ002: -3.47576 -9.59798 1.68050 1.79526 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.731822 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7052 4.0043 0.0170 0.0041 1.3390 1.3298 1.3355 0.0051 0.0024 0.0015 0.0029 0.0051 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: 1.6910 -0.6233 0.0427 -0.8093 0.0065 -1.2710 0.0018 -1.5274 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: 0.0141 0.3971 3.9616 0.4079 0.0105 0.6035 0.0023 0.5734 QXX QXY QYY QZZ UP TO R :VZZ003: -0.54838 0.06842 -0.04372 0.59210 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729715 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7046 4.0042 0.0159 0.0039 1.3362 1.3360 1.3319 0.0031 0.0026 0.0028 0.0041 0.0033 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: 1.6904 -0.6253 0.0398 -0.8218 0.0061 -1.2967 0.0017 -1.5564 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: 0.0142 0.3935 3.9644 0.4099 0.0098 0.5930 0.0021 0.5596 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05079 -0.45210 -0.43933 0.38854 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.047105 :SUM : SUM OF EIGENVALUES = -75.130121169 :XSUM : SUM OF EIGENVALUES = -107.150720141 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24534349668 Phidc= 5.37635978477 Eimp-TrlogGimp= 2.18833856135 Tr(Sigma*G)/2-Phidc= -4.13101628809 = 8.73096055695 sum_i Sigma_oo(i)*n(i)/2= 4.41726463275 *n/2= 4.69407852208 :EORB -1.21449649436 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.641472871 Ry :2S 001: 2S -38.330626445 Ry :2PP001: 2P* -31.798973145 Ry :2P 001: 2P -31.374903684 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 18.135180079 2.071565379 -18.016475054 0.000000000 :1S 002: 1S -2844.608480725 Ry :2S 002: 2S -451.593351694 Ry :2PP002: 2P* -425.807604005 Ry :2P 002: 2P -395.442275898 Ry :3S 002: 3S -95.597725320 Ry :3PP002: 3P* -84.731785948 Ry :3P 002: 3P -78.813273129 Ry :3DD002: 3D* -59.791560439 Ry :3D 002: 3D -58.525391287 Ry :4S 002: 4S -18.302861542 Ry :4PP002: 4P* -14.306014238 Ry :4P 002: 4P -13.048199527 Ry :4DD002: 4D* -6.499670807 Ry :4D 002: 4D -6.281532478 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.545385420 10.956478874 24.178772876 0.000000000 :1S 003: 1S -36.453860403 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.319046767 5.773546031 7.467364060 -15.700067347 :1S 004: 1S -36.456828634 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838185 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.625510 0.000000 8473.913099 8571.538609 :RTO002: 2 491.081931 0.000000 537553.484342 538044.566273 :RTO003: 3 14.977650 0.000000 304.060578 319.038229 :RTO004: 4 14.971332 0.000000 304.062173 319.033505 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3516846 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5419758 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6888790 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7318223 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7297150 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.04011 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3439847 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5374458 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6888302 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7314609 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7281335 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0040383 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004951 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006116 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0018896 :DIS : CHARGE DISTANCE ( 0.0040383 for atom 1 spin 1) 0.0017849 :BIG check (qbig,qrms,qtot) 0.135D-02 0.155D-02 0.178D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.426364537182709E-007 20 :PLANE: INTERSTITIAL TOTAL 55.68904 DISTAN 0.136D-01 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.879D-01 % :REDuction and DMIX in Broyd: 1.0957 0.2000 :INFO : Dynamic rescale 0.240D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 57 :INFO : Bounds 0.623D-01 0.200D+00 0.780D+00 0.623D-01 :DIRM : MEMORY 8/8 RESCALE 2.399 RED 0.984 PRED 0.125 NEXT 0.128 :INFO : DMIXM and Projections 0.623D-01 0.128D+00 :DIRP : |BROYD|= 0.206D-03 |PRATT|= 0.231D-02 ANGLE= 64.8 DEGREES :DIRB : |BROYD|= 0.540D-03 |PRATT|= 0.608D-02 ANGLE= 60.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3442695 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5374285 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6888103 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7314634 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7281153 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.75830066 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 2.333 -2.325 -0.193 0.000 partial forces :FOR003: 3.ATOM 28.609 -27.613 -7.484 0.000 partial forces :FOR004: 4.ATOM 27.147 -10.968 -18.310 16.775 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.193 0.000 -2.325 partial forces :FCA003: 3.ATOM -7.484 0.000 -27.613 partial forces :FCA004: 4.ATOM -10.968 -18.310 16.775 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 -0.193478306 0.000000000 -2.324892882 partial forces :FGL003: 3.ATOM -7.483645082 0.000000000 -27.612547467 partial forces :FGL004: 4.ATOM -10.968360628 -18.310042205 16.774955877 partial forces ------- LaTiO3.scf0 -------- --------- :ITE080: 80. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23781E+00 :EFG001: EFG = -3.43935 *10**21 V / m**2 V20 TOT/SRF= 2.57492 0.06195 V22 TOT/SRF= -0.17467 -0.01056 V22M TOT/SRF= 1.94065 0.02522 V21 TOT/SRF= -0.02960 0.00356 V21M TOT/SRF= -0.27624 -0.01193 -1.66131 1.94065 -0.02960 -3.43935 0.00000 0.00000 1.94065 -1.31196 -0.27624 0.00000 0.44211 0.00000 -0.02960 -0.27624 2.97326 0.00000 0.00000 2.99724 MAIN DIRECTIONS OF THE EFG 1.0000 0.9209 -0.0407 -0.9167 1.0000 -0.0824 -0.0349 0.1199 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.7 :ETA001: ASYMM. ETA = 0.74291 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25989E+00 :EFG002: EFG = -10.83964 *10**21 V / m**2 V20 TOT/SRF= 1.54559 0.00562 V22 TOT/SRF= -2.58908 -0.00716 V22M TOT/SRF= -9.60445 -0.03051 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.48143 -9.60445 0.00000 -10.83964 0.00000 0.00000 -9.60445 1.69673 0.00000 0.00000 9.05495 0.00000 0.00000 0.00000 1.78469 0.00000 0.00000 1.78469 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7661 0.0000 0.7661 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.67071 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71775E+00 :EFG003: EFG = 1.40767 *10**21 V / m**2 V20 TOT/SRF= 1.21908 0.64425 V22 TOT/SRF= -0.15819 0.10635 V22M TOT/SRF= 0.15826 0.06221 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86203 0.15826 0.00000 -0.92760 0.00000 0.00000 0.15826 -0.54565 0.00000 0.00000 -0.48007 0.00000 0.00000 0.00000 1.40767 0.00000 0.00000 1.40767 MAIN DIRECTIONS OF THE EFG 1.0000 0.4143 0.0000 -0.4143 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.5 :ETA003: ASYMM. ETA = 0.31792 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71753E+00 :EFG004: EFG = -1.49307 *10**21 V / m**2 V20 TOT/SRF= 0.50529 0.15876 V22 TOT/SRF= 0.58724 0.29871 V22M TOT/SRF= -0.36321 0.05899 V21 TOT/SRF= 0.89913 0.55467 V21M TOT/SRF= 0.75432 -0.02898 0.29551 -0.36321 0.89913 1.40803 0.00000 0.00000 -0.36321 -0.87897 0.75432 0.00000 0.08503 0.00000 0.89913 0.75432 0.58346 0.00000 0.00000 -1.49307 MAIN DIRECTIONS OF THE EFG 0.7388 1.0000 0.4930 0.2125 -0.8187 1.0000 1.0000 -0.5648 -0.5767 :ANG004: ANGLE WITH OLD X-AXIS = 56.5 :ETA004: ASYMM. ETA = 0.88610 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 18.201982576 -4.409246437 17.659861708 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 49.880334527 -38.543706523 -31.661182228 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 44.687119995 -16.732149926 -25.756092976 32.459167071 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733198E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733198E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5092466E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5092466E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9199257E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9199257E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8198325E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8198325E-03 :DEN : DENSITY INTEGRAL = -29861.83333732 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92278 -0.92278 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31549 -0.31549 :VZERO:v0,v0c,v0x -1.81747 -0.92278 -0.89469 v5,v5c,v5x -1.81747 -0.92278 -0.89469 :VZERY:v0,v0c,v0x -1.24084 -0.31549 -0.92535 v5,v5c,v5x -1.24084 -0.31549 -0.92535 :VZERX:v0,v0c,v0x -1.85532 -0.95762 -0.89770 v5,v5c,v5x -1.85532 -0.95762 -0.89770 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5277 E(BOTTOM)= -3.822 E(TOP)= -3.233 2 3 179 LOCAL ORBITAL :E1_0001: E( 1)= -1.7899 E(BOTTOM)= -2.232 E(TOP)= -1.348 1 2 174 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.195 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6839 E(BOTTOM)= -2.236 E(TOP)= -1.132 4 5 187 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3670 E(BOTTOM)= -1.204 E(TOP)= 0.470 3 4 188 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6018 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 188 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 195 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4721587 -3.4718373 -3.4715412 -3.4712367 -1.7515431 :EIG00006: -1.7512183 -1.7467830 -1.7464756 -1.7366439 -1.7364563 :EIG00011: -1.7337326 -1.7319399 -1.7193092 -1.7167498 -1.7165790 :EIG00016: -1.7139749 -1.6519711 -1.6458767 -1.6442914 -1.6412440 :EIG00021: -0.7229834 -0.6787859 -0.6737940 -0.6596815 -0.6568182 :EIG00026: -0.6525570 -0.6376359 -0.6345662 -0.6218015 -0.6178706 :EIG00031: -0.6049880 -0.6032272 -0.4579888 -0.4563169 -0.4533111 :EIG00036: -0.4499854 -0.4384783 -0.4315340 -0.4294865 -0.4270591 :EIG00041: -0.4245967 -0.3974218 -0.3781773 -0.3760569 0.2628852 :EIG00046: 0.2638738 0.2749229 0.2881958 0.3218375 0.3238817 :EIG00051: 0.3262685 0.3514891 0.3532093 0.3568792 0.3613996 :EIG00056: 0.3641514 0.3749452 0.3795637 0.3856161 0.3904739 :EIG00061: 0.3952813 0.3982623 0.4061130 0.4258210 0.4463845 :EIG00066: 0.4506039 0.4538563 0.4668568 0.4718712 0.4743557 :EIG00071: 0.4913461 0.5033114 0.5076438 0.5101666 0.5155826 :EIG00076: 0.5200400 0.5320200 0.5422327 0.5469043 0.5504456 :EIG00081: 0.7711290 0.7743991 0.7798981 0.7964078 0.8547009 :EIG00086: 0.8647778 0.8790706 0.8831038 0.8913799 0.8917487 :EIG00091: 0.8950826 0.8958095 0.9015841 0.9025537 0.9052653 :EIG00096: 0.9110725 0.9127364 0.9156979 0.9180629 0.9208540 :EIG00101: 0.9210965 0.9230881 0.9242062 0.9255937 0.9265635 :EIG00106: 0.9298420 0.9322031 0.9324632 0.9337997 0.9353897 :EIG00111: 0.9358343 0.9368274 0.9384359 0.9412162 0.9420373 :EIG00116: 0.9430028 0.9446571 0.9468198 0.9484892 0.9558269 :EIG00121: 0.9577516 0.9704491 0.9778705 0.9797736 0.9865701 :EIG00126: 0.9969969 0.9983806 1.0031805 1.0147871 1.0246711 :EIG00131: 1.0620673 1.0713479 1.0833240 1.0836464 1.0889952 :EIG00136: 1.0962369 1.1122187 1.1207723 1.1398374 1.1688844 :EIG00141: 1.1748215 1.1844539 1.1874947 1.1887634 1.1979756 :EIG00146: 1.2020699 1.2138654 1.2182561 1.2208251 1.3609726 :EIG00151: 1.4335962 1.4350948 1.4934060 1.5255775 1.5652147 :EIG00156: 1.6584626 1.6636470 1.6925954 1.6979483 1.6991186 :EIG00161: 1.7077694 1.7129227 1.7277533 1.7561124 1.7776124 :EIG00166: 1.7828316 1.7873966 1.7913002 1.8019106 1.8271156 :EIG00171: 1.8412289 1.8628555 1.8738912 1.8867749 1.9161994 :EIG00176: 1.9339741 1.9504701 1.9570280 1.9670605 1.9918913 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542044 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9458 1.4793 0.0375 1.9806 1.9821 1.9831 0.2462 0.2793 0.4898 0.2910 0.1730 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4405 5.7791 -1.7168 0.0503 -0.5981 0.0056 -0.5887 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: 0.0853 0.3587 0.1666 0.3680 1.4290 0.6177 0.0319 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: -2.04112 1.68998 -1.00581 3.04693 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.690575 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3674 0.1678 1.7425 1.7391 1.7390 0.0638 0.0804 0.0674 0.0755 0.0803 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6382 4.9429 -0.4491 0.0142 -0.6060 0.0048 -0.6013 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: 0.0456 0.4498 0.2776 0.4554 0.3532 0.4338 0.1630 0.4665 QXX QXY QYY QZZ UP TO R :VZZ002: -3.47584 -9.59789 1.68034 1.79550 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.731781 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0043 0.0170 0.0041 1.3390 1.3298 1.3355 0.0051 0.0024 0.0015 0.0029 0.0051 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: 1.6910 -0.6233 0.0427 -0.8093 0.0065 -1.2710 0.0018 -1.5274 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: 0.0141 0.3971 3.9615 0.4079 0.0105 0.6035 0.0023 0.5733 QXX QXY QYY QZZ UP TO R :VZZ003: -0.54847 0.06841 -0.04385 0.59232 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729740 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7046 4.0042 0.0159 0.0039 1.3362 1.3361 1.3319 0.0031 0.0026 0.0028 0.0041 0.0033 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: 1.6904 -0.6253 0.0398 -0.8218 0.0061 -1.2968 0.0017 -1.5564 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: 0.0142 0.3935 3.9644 0.4099 0.0098 0.5930 0.0021 0.5596 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05089 -0.45205 -0.43948 0.38859 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.047235 :SUM : SUM OF EIGENVALUES = -75.130848791 :XSUM : SUM OF EIGENVALUES = -107.151814823 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24534349668 Phidc= 5.37635978477 Eimp-TrlogGimp= 2.18833856135 Tr(Sigma*G)/2-Phidc= -4.13101628809 = 8.73096055695 sum_i Sigma_oo(i)*n(i)/2= 4.41726463275 *n/2= 4.69407852208 :EORB -1.21449649436 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.641500925 Ry :2S 001: 2S -38.330654472 Ry :2PP001: 2P* -31.799001382 Ry :2P 001: 2P -31.374931899 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 17.994166824 2.083549173 -17.873132421 0.000000000 :1S 002: 1S -2844.608501144 Ry :2S 002: 2S -451.593369114 Ry :2PP002: 2P* -425.807621993 Ry :2P 002: 2P -395.442293682 Ry :3S 002: 3S -95.597738733 Ry :3PP002: 3P* -84.731799563 Ry :3P 002: 3P -78.813286548 Ry :3DD002: 3D* -59.791574342 Ry :3D 002: 3D -58.525405121 Ry :4S 002: 4S -18.302871536 Ry :4PP002: 4P* -14.306024168 Ry :4P 002: 4P -13.048209338 Ry :4DD002: 4D* -6.499680339 Ry :4D 002: 4D -6.281542064 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.541622879 10.943656081 24.180449471 0.000000000 :1S 003: 1S -36.453849923 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.307870737 5.769107349 7.458500111 -15.692874415 :1S 004: 1S -36.456856124 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838186 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.625873 0.000000 8473.913133 8571.539007 :RTO002: 2 491.090082 0.000000 537553.485311 538044.575393 :RTO003: 3 14.977409 0.000000 304.060571 319.037980 :RTO004: 4 14.971389 0.000000 304.062190 319.033579 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3515516 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5420437 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6889567 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7317810 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7297403 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.04060 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3442695 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5374285 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6888103 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7314634 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7281153 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0041429 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005162 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005592 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0019562 :DIS : CHARGE DISTANCE ( 0.0041429 for atom 1 spin 1) 0.0018261 :BIG check (qbig,qrms,qtot) 0.138D-02 0.159D-02 0.183D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.430245110075128E-007 20 :PLANE: INTERSTITIAL TOTAL 55.68926 DISTAN 0.136D-01 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.879D-01 % :REDuction and DMIX in Broyd: 1.0957 0.2000 :INFO : Dynamic rescale 0.240D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 58 :INFO : Bounds 0.623D-01 0.200D+00 0.846D+00 0.623D-01 :DIRM : MEMORY 8/8 RESCALE 2.405 RED 1.000 PRED 0.128 NEXT 0.118 :INFO : DMIXM and Projections 0.623D-01 0.118D+00 :DIRP : |BROYD|= 0.122D-02 |PRATT|= 0.232D-02 ANGLE= 132.6 DEGREES :DIRB : |BROYD|= 0.341D-02 |PRATT|= 0.608D-02 ANGLE= 126.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3428684 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5375126 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6889052 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7314429 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7282111 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.75819502 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 2.335 -2.326 -0.213 0.000 partial forces :FOR003: 3.ATOM 28.596 -27.600 -7.481 0.000 partial forces :FOR004: 4.ATOM 27.131 -10.963 -18.298 16.766 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.213 0.000 -2.326 partial forces :FCA003: 3.ATOM -7.481 0.000 -27.600 partial forces :FCA004: 4.ATOM -10.963 -18.298 16.766 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 -0.213270713 0.000000000 -2.325697264 partial forces :FGL003: 3.ATOM -7.480732757 0.000000000 -27.600050442 partial forces :FGL004: 4.ATOM -10.963042577 -18.297592865 16.766292656 partial forces ------- LaTiO3.scf0 -------- --------- :ITE081: 81. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23780E+00 :EFG001: EFG = -3.44549 *10**21 V / m**2 V20 TOT/SRF= 2.57683 0.06197 V22 TOT/SRF= -0.16579 -0.01039 V22M TOT/SRF= 1.94609 0.02533 V21 TOT/SRF= -0.02647 0.00365 V21M TOT/SRF= -0.28316 -0.01210 -1.65353 1.94609 -0.02647 -3.44549 0.00000 0.00000 1.94609 -1.32194 -0.28316 0.00000 0.44520 0.00000 -0.02647 -0.28316 2.97547 0.00000 0.00000 3.00030 MAIN DIRECTIONS OF THE EFG 1.0000 0.9257 -0.0408 -0.9213 1.0000 -0.0839 -0.0365 0.1216 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.8 :ETA001: ASYMM. ETA = 0.74158 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25988E+00 :EFG002: EFG = -10.84362 *10**21 V / m**2 V20 TOT/SRF= 1.54799 0.00563 V22 TOT/SRF= -2.58994 -0.00716 V22M TOT/SRF= -9.60690 -0.03052 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.48367 -9.60690 0.00000 -10.84362 0.00000 0.00000 -9.60690 1.69621 0.00000 0.00000 9.05616 0.00000 0.00000 0.00000 1.78746 0.00000 0.00000 1.78746 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7661 0.0000 0.7661 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.67032 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71774E+00 :EFG003: EFG = 1.41164 *10**21 V / m**2 V20 TOT/SRF= 1.22252 0.64417 V22 TOT/SRF= -0.15811 0.10633 V22M TOT/SRF= 0.15857 0.06224 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86393 0.15857 0.00000 -0.92975 0.00000 0.00000 0.15857 -0.54771 0.00000 0.00000 -0.48189 0.00000 0.00000 0.00000 1.41164 0.00000 0.00000 1.41164 MAIN DIRECTIONS OF THE EFG 1.0000 0.4151 0.0000 -0.4151 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.5 :ETA003: ASYMM. ETA = 0.31726 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71752E+00 :EFG004: EFG = -1.49490 *10**21 V / m**2 V20 TOT/SRF= 0.50686 0.15879 V22 TOT/SRF= 0.58996 0.29877 V22M TOT/SRF= -0.36259 0.05899 V21 TOT/SRF= 0.90201 0.55469 V21M TOT/SRF= 0.75370 -0.02897 0.29732 -0.36259 0.90201 1.41233 0.00000 0.00000 -0.36259 -0.88259 0.75370 0.00000 0.08257 0.00000 0.90201 0.75370 0.58527 0.00000 0.00000 -1.49490 MAIN DIRECTIONS OF THE EFG 0.7402 1.0000 0.4921 0.2115 -0.8185 1.0000 1.0000 -0.5671 -0.5757 :ANG004: ANGLE WITH OLD X-AXIS = 56.4 :ETA004: ASYMM. ETA = 0.88953 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 21.169842828 -4.931145748 20.587521632 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.115126022 -38.795047888 -31.724913168 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 44.987412852 -16.816724528 -25.967513081 32.661190359 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733563E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733563E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5092455E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5092455E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9200780E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9200780E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8194024E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8194024E-03 :DEN : DENSITY INTEGRAL = -29861.86550861 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92277 -0.92277 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31551 -0.31551 :VZERO:v0,v0c,v0x -1.81744 -0.92277 -0.89467 v5,v5c,v5x -1.81744 -0.92277 -0.89467 :VZERY:v0,v0c,v0x -1.24084 -0.31551 -0.92533 v5,v5c,v5x -1.24084 -0.31551 -0.92533 :VZERX:v0,v0c,v0x -1.85528 -0.95760 -0.89768 v5,v5c,v5x -1.85528 -0.95760 -0.89768 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5277 E(BOTTOM)= -3.822 E(TOP)= -3.233 2 3 177 LOCAL ORBITAL :E1_0001: E( 1)= -1.7898 E(BOTTOM)= -2.232 E(TOP)= -1.348 1 2 179 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.195 E(TOP)= -200.000 0 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6839 E(BOTTOM)= -2.235 E(TOP)= -1.132 4 5 189 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3670 E(BOTTOM)= -1.204 E(TOP)= 0.470 3 4 190 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 101 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6018 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 187 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 196 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4720876 -3.4717662 -3.4714701 -3.4711656 -1.7514929 :EIG00006: -1.7511676 -1.7467311 -1.7464245 -1.7365913 -1.7363864 :EIG00011: -1.7336908 -1.7318843 -1.7192235 -1.7166823 -1.7164803 :EIG00016: -1.7138900 -1.6519400 -1.6458430 -1.6442599 -1.6412124 :EIG00021: -0.7229457 -0.6787593 -0.6737727 -0.6596583 -0.6568100 :EIG00026: -0.6525347 -0.6375915 -0.6345317 -0.6217642 -0.6178620 :EIG00031: -0.6049435 -0.6032165 -0.4579666 -0.4562918 -0.4532897 :EIG00036: -0.4499625 -0.4384561 -0.4315126 -0.4294643 -0.4270377 :EIG00041: -0.4245743 -0.3973903 -0.3781482 -0.3760279 0.2629060 :EIG00046: 0.2638979 0.2749575 0.2882076 0.3218646 0.3239054 :EIG00051: 0.3262966 0.3515154 0.3532363 0.3569112 0.3614289 :EIG00056: 0.3641757 0.3749628 0.3795955 0.3856533 0.3904984 :EIG00061: 0.3953018 0.3982867 0.4061467 0.4258192 0.4463943 :EIG00066: 0.4506083 0.4538681 0.4668769 0.4718662 0.4743894 :EIG00071: 0.4913592 0.5033354 0.5076624 0.5102079 0.5156256 :EIG00076: 0.5200836 0.5320552 0.5422627 0.5469322 0.5504750 :EIG00081: 0.7711714 0.7744433 0.7799180 0.7964392 0.8547448 :EIG00086: 0.8648194 0.8791040 0.8831632 0.8914144 0.8917899 :EIG00091: 0.8951345 0.8958551 0.9016273 0.9025871 0.9053110 :EIG00096: 0.9111166 0.9127872 0.9157468 0.9181115 0.9209015 :EIG00101: 0.9211457 0.9231347 0.9242539 0.9256540 0.9266129 :EIG00106: 0.9298905 0.9322503 0.9325109 0.9338436 0.9354406 :EIG00111: 0.9358851 0.9368827 0.9384858 0.9412595 0.9420865 :EIG00116: 0.9430525 0.9447085 0.9468702 0.9485468 0.9558683 :EIG00121: 0.9577866 0.9704903 0.9779001 0.9798048 0.9866250 :EIG00126: 0.9970333 0.9984085 1.0032062 1.0148418 1.0246869 :EIG00131: 1.0620805 1.0713701 1.0833820 1.0836671 1.0890257 :EIG00136: 1.0962660 1.1122482 1.1208039 1.1398531 1.1688998 :EIG00141: 1.1748375 1.1844928 1.1875240 1.1887964 1.1980291 :EIG00146: 1.2021152 1.2138930 1.2182832 1.2208495 1.3609901 :EIG00151: 1.4336104 1.4351116 1.4934221 1.5255879 1.5652271 :EIG00156: 1.6584754 1.6636666 1.6926020 1.6979630 1.6991321 :EIG00161: 1.7077810 1.7129320 1.7277638 1.7561295 1.7776387 :EIG00166: 1.7828490 1.7874227 1.7913161 1.8019337 1.8271337 :EIG00171: 1.8412400 1.8628671 1.8739038 1.8867877 1.9162174 :EIG00176: 1.9339903 1.9504756 1.9570401 1.9670599 1.9918998 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541987 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9459 1.4792 0.0375 1.9806 1.9822 1.9831 0.2461 0.2793 0.4897 0.2911 0.1729 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4405 5.7793 -1.7167 0.0503 -0.5981 0.0056 -0.5887 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: 0.0853 0.3584 0.1666 0.3679 1.4289 0.6177 0.0319 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: -2.04420 1.68688 -1.00101 3.04521 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.690556 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9270 5.2205 0.3674 0.1678 1.7425 1.7390 1.7390 0.0638 0.0804 0.0674 0.0755 0.0803 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6382 4.9429 -0.4491 0.0142 -0.6059 0.0048 -0.6013 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: 0.0456 0.4499 0.2776 0.4555 0.3532 0.4338 0.1630 0.4665 QXX QXY QYY QZZ UP TO R :VZZ002: -3.47496 -9.59785 1.68043 1.79454 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.731868 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0044 0.0170 0.0041 1.3390 1.3298 1.3355 0.0051 0.0024 0.0015 0.0029 0.0051 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: 1.6910 -0.6234 0.0427 -0.8093 0.0065 -1.2709 0.0018 -1.5273 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: 0.0141 0.3971 3.9616 0.4079 0.0105 0.6035 0.0023 0.5734 QXX QXY QYY QZZ UP TO R :VZZ003: -0.54795 0.06851 -0.04315 0.59110 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729599 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0041 0.0159 0.0039 1.3362 1.3360 1.3319 0.0031 0.0026 0.0028 0.0041 0.0033 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: 1.6904 -0.6253 0.0398 -0.8217 0.0061 -1.2967 0.0017 -1.5564 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: 0.0142 0.3935 3.9643 0.4100 0.0098 0.5930 0.0021 0.5597 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05038 -0.45232 -0.43881 0.38843 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.046459 :SUM : SUM OF EIGENVALUES = -75.126011435 :XSUM : SUM OF EIGENVALUES = -107.144379076 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24534349668 Phidc= 5.37635978477 Eimp-TrlogGimp= 2.18833856135 Tr(Sigma*G)/2-Phidc= -4.13101628809 = 8.73096055695 sum_i Sigma_oo(i)*n(i)/2= 4.41726463275 *n/2= 4.69407852208 :EORB -1.21449649436 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.641344278 Ry :2S 001: 2S -38.330505129 Ry :2PP001: 2P* -31.798850267 Ry :2P 001: 2P -31.374780949 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 20.630903657 2.543255095 -20.473544862 0.000000000 :1S 002: 1S -2844.608345681 Ry :2S 002: 2S -451.593234171 Ry :2PP002: 2P* -425.807483032 Ry :2P 002: 2P -395.442156155 Ry :3S 002: 3S -95.597634357 Ry :3PP002: 3P* -84.731693618 Ry :3P 002: 3P -78.813182195 Ry :3DD002: 3D* -59.791466034 Ry :3D 002: 3D -58.525297365 Ry :4S 002: 4S -18.302799327 Ry :4PP002: 4P* -14.305952730 Ry :4P 002: 4P -13.048139211 Ry :4DD002: 4D* -6.499612840 Ry :4D 002: 4D -6.281474965 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.590651386 11.070047196 24.176782172 0.000000000 :1S 003: 1S -36.453883176 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.430051714 5.807101745 7.546819790 -15.779413378 :1S 004: 1S -36.456694334 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838180 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.625049 0.000000 8473.912848 8571.537897 :RTO002: 2 491.082211 0.000000 537553.477332 538044.559543 :RTO003: 3 14.977396 0.000000 304.060584 319.037979 :RTO004: 4 14.971069 0.000000 304.062080 319.033149 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3522949 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5419867 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6889381 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7318678 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7295992 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.04026 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3428684 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5375126 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6889052 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7314429 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7282111 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0039211 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005292 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006908 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0015837 :DIS : CHARGE DISTANCE ( 0.0039211 for atom 1 spin 1) 0.0016617 :BIG check (qbig,qrms,qtot) 0.131D-02 0.145D-02 0.166D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.494601553442924E-007 20 :PLANE: INTERSTITIAL TOTAL 55.68928 DISTAN 0.139D-01 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.895D-01 % :REDuction and DMIX in Broyd: 1.0956 0.2000 :INFO : Dynamic rescale 0.241D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 59 :INFO : Bounds 0.611D-01 0.200D+00 0.996D+00 0.611D-01 :DIRM : MEMORY 8/8 RESCALE 2.409 RED 1.019 PRED 0.118 NEXT 0.100 :INFO : DMIXM and Projections 0.611D-01 0.100D+00 :DIRP : |BROYD|= 0.217D-02 |PRATT|= 0.233D-02 ANGLE= 153.7 DEGREES :DIRB : |BROYD|= 0.572D-02 |PRATT|= 0.609D-02 ANGLE= 144.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3420768 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5374320 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6890870 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7314147 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7282736 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.75886608 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 2.391 -2.388 0.114 0.000 partial forces :FOR003: 3.ATOM 28.734 -27.725 -7.548 0.000 partial forces :FOR004: 4.ATOM 27.304 -11.010 -18.421 16.882 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.114 0.000 -2.388 partial forces :FCA003: 3.ATOM -7.548 0.000 -27.725 partial forces :FCA004: 4.ATOM -11.010 -18.421 16.882 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 0.113976770 0.000000000 -2.387890653 partial forces :FGL003: 3.ATOM -7.548130996 0.000000000 -27.725000692 partial forces :FGL004: 4.ATOM -11.009622783 -18.420693291 16.881776981 partial forces ------- LaTiO3.scf0 -------- --------- :ITE082: 82. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23773E+00 :EFG001: EFG = -3.45838 *10**21 V / m**2 V20 TOT/SRF= 2.58038 0.06204 V22 TOT/SRF= -0.15118 -0.01005 V22M TOT/SRF= 1.95740 0.02556 V21 TOT/SRF= -0.02020 0.00382 V21M TOT/SRF= -0.29515 -0.01238 -1.64096 1.95740 -0.02020 -3.45838 0.00000 0.00000 1.95740 -1.33860 -0.29515 0.00000 0.45253 0.00000 -0.02020 -0.29515 2.97957 0.00000 0.00000 3.00585 MAIN DIRECTIONS OF THE EFG 1.0000 0.9338 -0.0407 -0.9289 1.0000 -0.0863 -0.0394 0.1243 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 43.1 :ETA001: ASYMM. ETA = 0.73830 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25992E+00 :EFG002: EFG = -10.84878 *10**21 V / m**2 V20 TOT/SRF= 1.55104 0.00567 V22 TOT/SRF= -2.59117 -0.00715 V22M TOT/SRF= -9.61009 -0.03054 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.48667 -9.61009 0.00000 -10.84878 0.00000 0.00000 -9.61009 1.69568 0.00000 0.00000 9.05780 0.00000 0.00000 0.00000 1.79099 0.00000 0.00000 1.79099 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7661 0.0000 0.7661 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66983 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71778E+00 :EFG003: EFG = 1.41669 *10**21 V / m**2 V20 TOT/SRF= 1.22689 0.64414 V22 TOT/SRF= -0.15837 0.10629 V22M TOT/SRF= 0.15931 0.06228 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86671 0.15931 0.00000 -0.93298 0.00000 0.00000 0.15931 -0.54998 0.00000 0.00000 -0.48371 0.00000 0.00000 0.00000 1.41669 0.00000 0.00000 1.41669 MAIN DIRECTIONS OF THE EFG 1.0000 0.4160 0.0000 -0.4160 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.6 :ETA003: ASYMM. ETA = 0.31713 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71750E+00 :EFG004: EFG = -1.49704 *10**21 V / m**2 V20 TOT/SRF= 0.50907 0.15887 V22 TOT/SRF= 0.59398 0.29892 V22M TOT/SRF= -0.36146 0.05897 V21 TOT/SRF= 0.90550 0.55482 V21M TOT/SRF= 0.75258 -0.02898 0.30007 -0.36146 0.90550 1.41790 0.00000 0.00000 -0.36146 -0.88789 0.75258 0.00000 0.07914 0.00000 0.90550 0.75258 0.58782 0.00000 0.00000 -1.49704 MAIN DIRECTIONS OF THE EFG 0.7421 1.0000 0.4903 0.2100 -0.8177 1.0000 1.0000 -0.5704 -0.5739 :ANG004: ANGLE WITH OLD X-AXIS = 56.3 :ETA004: ASYMM. ETA = 0.89428 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 26.930863044 -5.129414423 26.437860956 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.331699909 -38.942193300 -31.887075700 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.459047133 -16.908383539 -26.350801796 32.958561514 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1734226E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1734226E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5092502E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5092502E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9205869E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9205869E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8189433E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8189433E-03 :DEN : DENSITY INTEGRAL = -29861.92289042 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92277 -0.92277 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31561 -0.31561 :VZERO:v0,v0c,v0x -1.81743 -0.92277 -0.89466 v5,v5c,v5x -1.81743 -0.92277 -0.89466 :VZERY:v0,v0c,v0x -1.24093 -0.31561 -0.92532 v5,v5c,v5x -1.24093 -0.31561 -0.92532 :VZERX:v0,v0c,v0x -1.85525 -0.95759 -0.89766 v5,v5c,v5x -1.85525 -0.95759 -0.89766 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5277 E(BOTTOM)= -3.822 E(TOP)= -3.233 2 3 180 LOCAL ORBITAL :E1_0001: E( 1)= -1.7899 E(BOTTOM)= -2.232 E(TOP)= -1.348 1 2 175 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.195 E(TOP)= -200.000 0 -1 104 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6837 E(BOTTOM)= -2.235 E(TOP)= -1.132 4 5 184 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3669 E(BOTTOM)= -1.204 E(TOP)= 0.470 3 4 188 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 99 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6018 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 189 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6032 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 190 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4721513 -3.4718299 -3.4715338 -3.4712293 -1.7515813 :EIG00006: -1.7512555 -1.7468184 -1.7465132 -1.7366774 -1.7364380 :EIG00011: -1.7337977 -1.7319674 -1.7192354 -1.7167261 -1.7164707 :EIG00016: -1.7139054 -1.6518172 -1.6457215 -1.6441355 -1.6410877 :EIG00021: -0.7229137 -0.6787315 -0.6737376 -0.6596214 -0.6567724 :EIG00026: -0.6524997 -0.6375623 -0.6345051 -0.6217364 -0.6178315 :EIG00031: -0.6049229 -0.6031919 -0.4578816 -0.4561946 -0.4531929 :EIG00036: -0.4498614 -0.4383566 -0.4314192 -0.4293714 -0.4269400 :EIG00041: -0.4244789 -0.3973013 -0.3780619 -0.3759417 0.2629088 :EIG00046: 0.2639063 0.2749583 0.2882294 0.3218330 0.3239106 :EIG00051: 0.3262761 0.3515364 0.3532563 0.3569261 0.3614442 :EIG00056: 0.3642016 0.3749908 0.3796178 0.3856791 0.3905213 :EIG00061: 0.3953324 0.3983030 0.4061734 0.4258427 0.4464228 :EIG00066: 0.4506302 0.4538957 0.4669055 0.4718989 0.4744240 :EIG00071: 0.4913915 0.5033693 0.5076961 0.5102313 0.5156411 :EIG00076: 0.5201071 0.5320873 0.5422879 0.5469635 0.5504958 :EIG00081: 0.7711570 0.7744266 0.7798497 0.7963813 0.8547442 :EIG00086: 0.8648153 0.8791292 0.8831911 0.8915224 0.8918154 :EIG00091: 0.8952126 0.8959314 0.9017469 0.9026481 0.9054657 :EIG00096: 0.9112580 0.9129238 0.9159070 0.9182772 0.9210577 :EIG00101: 0.9213119 0.9232921 0.9244057 0.9257775 0.9267716 :EIG00106: 0.9300426 0.9323935 0.9326652 0.9339594 0.9356005 :EIG00111: 0.9360437 0.9370227 0.9386477 0.9413948 0.9422340 :EIG00116: 0.9432031 0.9448709 0.9470185 0.9486343 0.9559011 :EIG00121: 0.9578903 0.9705665 0.9778500 0.9798112 0.9866218 :EIG00126: 0.9970556 0.9984791 1.0032415 1.0148738 1.0247551 :EIG00131: 1.0621273 1.0714413 1.0834071 1.0837233 1.0890804 :EIG00136: 1.0963252 1.1122895 1.1208470 1.1398855 1.1689682 :EIG00141: 1.1749155 1.1844337 1.1875848 1.1887307 1.1980592 :EIG00146: 1.2021654 1.2139627 1.2183490 1.2209239 1.3610266 :EIG00151: 1.4336564 1.4351550 1.4934663 1.5256220 1.5652634 :EIG00156: 1.6585234 1.6637040 1.6926209 1.6979831 1.6991594 :EIG00161: 1.7078082 1.7129528 1.7278037 1.7561487 1.7776586 :EIG00166: 1.7828847 1.7874509 1.7913458 1.8019508 1.8271594 :EIG00171: 1.8412474 1.8629006 1.8739420 1.8868252 1.9162432 :EIG00176: 1.9340183 1.9504896 1.9570619 1.9670693 1.9919077 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542123 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9458 1.4794 0.0375 1.9806 1.9821 1.9831 0.2462 0.2794 0.4898 0.2911 0.1730 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4405 5.7791 -1.7168 0.0503 -0.5980 0.0056 -0.5886 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: 0.0853 0.3586 0.1666 0.3680 1.4291 0.6177 0.0319 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: -2.04966 1.68186 -0.99507 3.04473 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.690345 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9270 5.2204 0.3674 0.1677 1.7425 1.7390 1.7389 0.0638 0.0804 0.0674 0.0755 0.0803 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6381 4.9428 -0.4490 0.0142 -0.6059 0.0048 -0.6013 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: 0.0456 0.4499 0.2776 0.4555 0.3532 0.4338 0.1629 0.4664 QXX QXY QYY QZZ UP TO R :VZZ002: -3.47510 -9.59733 1.67895 1.79615 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.731906 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7052 4.0044 0.0170 0.0041 1.3390 1.3298 1.3355 0.0051 0.0024 0.0015 0.0029 0.0051 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: 1.6910 -0.6233 0.0427 -0.8091 0.0065 -1.2708 0.0018 -1.5273 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: 0.0141 0.3972 3.9616 0.4079 0.0105 0.6036 0.0023 0.5734 QXX QXY QYY QZZ UP TO R :VZZ003: -0.54816 0.06840 -0.04395 0.59210 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729528 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0159 0.0039 1.3362 1.3360 1.3319 0.0031 0.0026 0.0028 0.0041 0.0033 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: 1.6903 -0.6253 0.0398 -0.8216 0.0061 -1.2967 0.0017 -1.5564 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: 0.0142 0.3935 3.9642 0.4100 0.0098 0.5930 0.0021 0.5596 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05074 -0.45251 -0.44004 0.38931 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.046699 :SUM : SUM OF EIGENVALUES = -75.122490502 :XSUM : SUM OF EIGENVALUES = -107.139770116 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24534349668 Phidc= 5.37635978477 Eimp-TrlogGimp= 2.18833856135 Tr(Sigma*G)/2-Phidc= -4.13101628809 = 8.73096055695 sum_i Sigma_oo(i)*n(i)/2= 4.41726463275 *n/2= 4.69407852208 :EORB -1.21449649436 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.641390961 Ry :2S 001: 2S -38.330546463 Ry :2PP001: 2P* -31.798891774 Ry :2P 001: 2P -31.374822465 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 25.842297744 2.731796772 -25.697502584 0.000000000 :1S 002: 1S -2844.607938153 Ry :2S 002: 2S -451.592864287 Ry :2PP002: 2P* -425.807105587 Ry :2P 002: 2P -395.441781402 Ry :3S 002: 3S -95.597325987 Ry :3PP002: 3P* -84.731382060 Ry :3P 002: 3P -78.812874008 Ry :3DD002: 3D* -59.791149478 Ry :3D 002: 3D -58.524981958 Ry :4S 002: 4S -18.302567978 Ry :4PP002: 4P* -14.305723900 Ry :4P 002: 4P -13.047914215 Ry :4DD002: 4D* -6.499395539 Ry :4D 002: 4D -6.281259038 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.644986183 11.183046384 24.184597625 0.000000000 :1S 003: 1S -36.453855787 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.598540107 5.847400349 7.679708859 -15.897662568 :1S 004: 1S -36.456585204 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838166 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.625059 0.000000 8473.912832 8571.537891 :RTO002: 2 491.073796 0.000000 537553.459340 538044.533136 :RTO003: 3 14.977545 0.000000 304.060573 319.038117 :RTO004: 4 14.970778 0.000000 304.062011 319.032789 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3528316 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5421225 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6887269 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7319060 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7295275 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.04007 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3420768 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5374320 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6890870 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7314147 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7282736 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0039887 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009293 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007372 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0013405 :DIS : CHARGE DISTANCE ( 0.0039887 for atom 1 spin 1) 0.0016672 :BIG check (qbig,qrms,qtot) 0.133D-02 0.145D-02 0.167D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.662902820328364E-007 20 :PLANE: INTERSTITIAL TOTAL 55.69190 DISTAN 0.146D-01 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.942D-01 % :REDuction and DMIX in Broyd: 1.0954 0.2000 :INFO : Dynamic rescale 0.242D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 60 :INFO : Bounds 0.581D-01 0.200D+00 0.218D+00 0.581D-01 :DIRM : MEMORY 8/8 RESCALE 2.418 RED 1.053 PRED 0.100 NEXT 0.459 :INFO : DMIXM and Projections 0.581D-01 0.459D+00 :DIRP : |BROYD|= 0.331D-01 |PRATT|= 0.234D-02 ANGLE= 20.8 DEGREES :DIRB : |BROYD|= 0.790D-01 |PRATT|= 0.609D-02 ANGLE= 26.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3322725 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5394818 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6876326 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7323337 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7287419 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.75876179 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 2.509 -2.398 0.740 0.000 partial forces :FOR003: 3.ATOM 28.808 -27.759 -7.702 0.000 partial forces :FOR004: 4.ATOM 27.605 -11.061 -18.671 17.061 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.740 0.000 -2.398 partial forces :FCA003: 3.ATOM -7.702 0.000 -27.759 partial forces :FCA004: 4.ATOM -11.061 -18.671 17.061 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 0.740358372 0.000000000 -2.397617651 partial forces :FGL003: 3.ATOM -7.702478075 0.000000000 -27.759146916 partial forces :FGL004: 4.ATOM -11.060983190 -18.671092937 17.060898946 partial forces ------- LaTiO3.scf0 -------- --------- :ITE083: 83. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23827E+00 :EFG001: EFG = -3.33937 *10**21 V / m**2 V20 TOT/SRF= 2.58814 0.06170 V22 TOT/SRF= -0.38970 -0.01551 V22M TOT/SRF= 1.80324 0.02210 V21 TOT/SRF= -0.12876 0.00125 V21M TOT/SRF= -0.09826 -0.00791 -1.88396 1.80324 -0.12876 -3.33937 0.00000 0.00000 1.80324 -1.10457 -0.09826 0.00000 0.34125 0.00000 -0.12876 -0.09826 2.98853 0.00000 0.00000 2.99811 MAIN DIRECTIONS OF THE EFG 1.0000 0.8059 -0.0420 -0.8065 1.0000 -0.0424 0.0078 0.0763 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 38.9 :ETA001: ASYMM. ETA = 0.79562 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25906E+00 :EFG002: EFG = -10.82326 *10**21 V / m**2 V20 TOT/SRF= 1.51893 0.00514 V22 TOT/SRF= -2.60482 -0.00705 V22M TOT/SRF= -9.59916 -0.03043 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.48178 -9.59916 0.00000 -10.82326 0.00000 0.00000 -9.59916 1.72787 0.00000 0.00000 9.06935 0.00000 0.00000 0.00000 1.75391 0.00000 0.00000 1.75391 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7648 0.0000 0.7648 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67590 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71681E+00 :EFG003: EFG = 1.43224 *10**21 V / m**2 V20 TOT/SRF= 1.24035 0.64511 V22 TOT/SRF= -0.15156 0.10697 V22M TOT/SRF= 0.14721 0.06181 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86768 0.14721 0.00000 -0.92740 0.00000 0.00000 0.14721 -0.56455 0.00000 0.00000 -0.50483 0.00000 0.00000 0.00000 1.43224 0.00000 0.00000 1.43224 MAIN DIRECTIONS OF THE EFG 1.0000 0.4057 0.0000 -0.4057 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.1 :ETA003: ASYMM. ETA = 0.29504 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71772E+00 :EFG004: EFG = -1.51174 *10**21 V / m**2 V20 TOT/SRF= 0.50595 0.15733 V22 TOT/SRF= 0.57087 0.29713 V22M TOT/SRF= -0.37605 0.05907 V21 TOT/SRF= 0.92852 0.55343 V21M TOT/SRF= 0.76410 -0.02872 0.27876 -0.37605 0.92852 1.43060 0.00000 0.00000 -0.37605 -0.86298 0.76410 0.00000 0.08114 0.00000 0.92852 0.76410 0.58422 0.00000 0.00000 -1.51174 MAIN DIRECTIONS OF THE EFG 0.7368 1.0000 0.5181 0.2123 -0.8487 1.0000 1.0000 -0.5566 -0.5941 :ANG004: ANGLE WITH OLD X-AXIS = 56.8 :ETA004: ASYMM. ETA = 0.89265 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 23.104360019 -2.736336962 -22.941750411 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 47.490749139 -36.327157046 -30.589359502 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 40.296582888 -15.592542343 -22.210591888 29.788870803 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1727411E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1727411E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087706E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087706E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9050461E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9050461E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8171904E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8171904E-03 :DEN : DENSITY INTEGRAL = -29861.31142608 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92228 -0.92228 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31367 -0.31367 :VZERO:v0,v0c,v0x -1.81696 -0.92228 -0.89468 v5,v5c,v5x -1.81696 -0.92228 -0.89468 :VZERY:v0,v0c,v0x -1.23907 -0.31367 -0.92540 v5,v5c,v5x -1.23907 -0.31367 -0.92540 :VZERX:v0,v0c,v0x -1.85512 -0.95749 -0.89764 v5,v5c,v5x -1.85512 -0.95749 -0.89764 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5266 E(BOTTOM)= -3.821 E(TOP)= -3.232 2 3 180 LOCAL ORBITAL :E1_0001: E( 1)= -1.7888 E(BOTTOM)= -2.231 E(TOP)= -1.347 1 2 180 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6855 E(BOTTOM)= -2.237 E(TOP)= -1.134 4 5 184 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3685 E(BOTTOM)= -1.206 E(TOP)= 0.469 3 4 191 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6026 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 199 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6032 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 196 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4709901 -3.4706679 -3.4703727 -3.4700674 -1.7502813 :EIG00006: -1.7499594 -1.7455487 -1.7452130 -1.7355744 -1.7352775 :EIG00011: -1.7320622 -1.7306230 -1.7186637 -1.7162476 -1.7156756 :EIG00016: -1.7132792 -1.6534509 -1.6473289 -1.6457868 -1.6427426 :EIG00021: -0.7230910 -0.6790395 -0.6742353 -0.6601154 -0.6574923 :EIG00026: -0.6529589 -0.6376239 -0.6346667 -0.6219189 -0.6184168 :EIG00031: -0.6048875 -0.6036338 -0.4590297 -0.4575256 -0.4545539 :EIG00036: -0.4512646 -0.4397261 -0.4327473 -0.4306694 -0.4283375 :EIG00041: -0.4258223 -0.3984257 -0.3791870 -0.3770561 0.2628657 :EIG00046: 0.2639457 0.2751232 0.2875890 0.3225022 0.3236449 :EIG00051: 0.3267701 0.3513238 0.3530983 0.3569079 0.3614202 :EIG00056: 0.3639119 0.3745561 0.3794153 0.3855586 0.3902655 :EIG00061: 0.3947956 0.3981813 0.4059740 0.4252234 0.4458875 :EIG00066: 0.4499883 0.4534276 0.4665550 0.4711202 0.4741277 :EIG00071: 0.4908853 0.5029635 0.5072183 0.5102274 0.5157590 :EIG00076: 0.5201360 0.5318705 0.5421077 0.5465627 0.5503398 :EIG00081: 0.7713967 0.7746527 0.7809122 0.7973334 0.8547625 :EIG00086: 0.8650900 0.8788194 0.8829148 0.8901232 0.8914915 :EIG00091: 0.8942382 0.8950860 0.9002425 0.9020499 0.9035777 :EIG00096: 0.9095212 0.9112623 0.9139652 0.9162608 0.9191340 :EIG00101: 0.9192840 0.9213534 0.9225361 0.9242861 0.9248488 :EIG00106: 0.9281837 0.9305542 0.9308025 0.9327359 0.9336047 :EIG00111: 0.9342020 0.9353612 0.9366897 0.9397211 0.9404632 :EIG00116: 0.9414268 0.9429416 0.9452514 0.9477717 0.9556627 :EIG00121: 0.9566307 0.9696371 0.9783725 0.9801174 0.9867952 :EIG00126: 0.9968474 0.9975630 1.0027510 1.0144756 1.0237381 :EIG00131: 1.0613989 1.0704396 1.0826119 1.0833398 1.0882506 :EIG00136: 1.0955248 1.1117763 1.1202664 1.1393933 1.1679385 :EIG00141: 1.1737440 1.1854565 1.1868171 1.1899780 1.1977435 :EIG00146: 1.2015581 1.2130258 1.2174874 1.2198973 1.3604860 :EIG00151: 1.4329457 1.4344791 1.4928236 1.5250579 1.5646923 :EIG00156: 1.6577513 1.6632542 1.6922480 1.6976092 1.6986989 :EIG00161: 1.7073141 1.7125895 1.7271289 1.7558495 1.7773838 :EIG00166: 1.7822523 1.7870082 1.7908892 1.8016284 1.8266889 :EIG00171: 1.8411185 1.8623383 1.8733187 1.8861894 1.9158067 :EIG00176: 1.9335145 1.9501865 1.9566309 1.9667731 1.9917131 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.538054 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4756 0.0375 1.9805 1.9821 1.9830 0.2456 0.2785 0.4886 0.2902 0.1727 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4394 5.7790 -1.7157 0.0502 -0.5983 0.0056 -0.5889 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: 0.0852 0.3583 0.1666 0.3680 1.4254 0.6177 0.0319 0.3995 QXX QXY QYY QZZ UP TO R :VZZ001: -1.96693 1.74792 -1.06224 3.02918 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.693394 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2210 0.3683 0.1692 1.7426 1.7392 1.7391 0.0639 0.0805 0.0676 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8815 -1.6397 4.9439 -0.4504 0.0142 -0.6062 0.0048 -0.6016 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: 0.0456 0.4496 0.2771 0.4552 0.3541 0.4336 0.1644 0.4674 QXX QXY QYY QZZ UP TO R :VZZ002: -3.46579 -9.60096 1.70910 1.75668 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732376 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7052 4.0048 0.0170 0.0041 1.3391 1.3298 1.3359 0.0051 0.0024 0.0015 0.0029 0.0051 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: 1.6911 -0.6241 0.0427 -0.8112 0.0065 -1.2720 0.0018 -1.5280 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: 0.0141 0.3969 3.9621 0.4077 0.0105 0.6036 0.0023 0.5733 QXX QXY QYY QZZ UP TO R :VZZ003: -0.54311 0.07073 -0.02887 0.57198 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.728982 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0035 0.0159 0.0039 1.3361 1.3355 1.3319 0.0031 0.0026 0.0028 0.0041 0.0033 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: 1.6904 -0.6252 0.0397 -0.8237 0.0061 -1.2971 0.0017 -1.5557 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: 0.0142 0.3931 3.9638 0.4098 0.0097 0.5930 0.0021 0.5598 QXX QXY QYY QZZ UP TO R :VZZ004: 0.04140 -0.45088 -0.41402 0.37262 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.041099 :SUM : SUM OF EIGENVALUES = -75.158093083 :XSUM : SUM OF EIGENVALUES = -107.184107980 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24534349668 Phidc= 5.37635978477 Eimp-TrlogGimp= 2.18833856135 Tr(Sigma*G)/2-Phidc= -4.13101628809 = 8.73096055695 sum_i Sigma_oo(i)*n(i)/2= 4.41726463275 *n/2= 4.69407852208 :EORB -1.21449649436 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.640644566 Ry :2S 001: 2S -38.329456568 Ry :2PP001: 2P* -31.797843039 Ry :2P 001: 2P -31.373770884 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 18.090127983 1.014596059 18.061653448 0.000000000 :1S 002: 1S -2844.612492757 Ry :2S 002: 2S -451.596963511 Ry :2PP002: 2P* -425.811294766 Ry :2P 002: 2P -395.445938501 Ry :3S 002: 3S -95.600730743 Ry :3PP002: 3P* -84.734822359 Ry :3P 002: 3P -78.816277961 Ry :3DD002: 3D* -59.794643992 Ry :3D 002: 3D -58.528463873 Ry :4S 002: 4S -18.305215971 Ry :4PP002: 4P* -14.308351217 Ry :4P 002: 4P -13.050508033 Ry :4DD002: 4D* -6.501921711 Ry :4D 002: 4D -6.283773416 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.186345981 10.120598374 24.151567328 0.000000000 :1S 003: 1S -36.454934257 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 17.070900693 5.439511626 6.444908478 -14.842187118 :1S 004: 1S -36.457044126 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838293 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.618408 0.000000 8473.917847 8571.536255 :RTO002: 2 491.180265 0.000000 537553.646382 538044.826647 :RTO003: 3 14.977678 0.000000 304.061287 319.038964 :RTO004: 4 14.971457 0.000000 304.062671 319.034128 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3537741 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5380537 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6917772 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7323760 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7289817 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.03446 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3322725 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5394818 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6876326 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7323337 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7287419 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015502 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0057945 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0016198 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0018610 :DIS : CHARGE DISTANCE ( 0.0057945 for atom 2 spin 1) 0.0025373 :BIG check (qbig,qrms,qtot) 0.193D-02 0.213D-02 0.254D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.047762923983284E-008 20 :PLANE: INTERSTITIAL TOTAL 55.63211 DISTAN 0.628D-02 % :CHARG: CLM CHARGE TOTAL 1.27512 DISTAN 0.458D-01 % :REDuction and DMIX in Broyd: 1.0949 0.2000 :INFO : Dynamic rescale 0.243D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 61 :INFO : Bounds 0.116D+00 0.200D+00 0.103D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 2.432 RED 0.478 PRED 0.459 NEXT 0.966 :INFO : DMIXM and Projections 0.103D+00 0.966D+00 :DIRP : |BROYD|= 0.123D-02 |PRATT|= 0.180D-02 ANGLE= 46.6 DEGREES :DIRB : |BROYD|= 0.554D-02 |PRATT|= 0.519D-02 ANGLE= 29.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3298502 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5392093 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6882331 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7324060 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7288445 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.76139195 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.175 -1.722 -4.880 0.000 partial forces :FOR003: 3.ATOM 26.986 -26.207 -6.438 0.000 partial forces :FOR004: 4.ATOM 23.980 -10.153 -15.766 14.947 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -4.880 0.000 -1.722 partial forces :FCA003: 3.ATOM -6.438 0.000 -26.207 partial forces :FCA004: 4.ATOM -10.153 -15.766 14.947 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -4.880096963 0.000000000 -1.721740903 partial forces :FGL003: 3.ATOM -6.437792174 0.000000000 -26.206558672 partial forces :FGL004: 4.ATOM -10.153030717 -15.765683410 14.946683685 partial forces ------- LaTiO3.scf0 -------- --------- :ITE084: 84. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23803E+00 :EFG001: EFG = -3.34542 *10**21 V / m**2 V20 TOT/SRF= 2.59683 0.06194 V22 TOT/SRF= -0.39462 -0.01565 V22M TOT/SRF= 1.80319 0.02203 V21 TOT/SRF= -0.13102 0.00120 V21M TOT/SRF= -0.09551 -0.00776 -1.89390 1.80319 -0.13102 -3.34542 0.00000 0.00000 1.80319 -1.10466 -0.09551 0.00000 0.33738 0.00000 -0.13102 -0.09551 2.99856 0.00000 0.00000 3.00805 MAIN DIRECTIONS OF THE EFG 1.0000 0.8037 -0.0421 -0.8044 1.0000 -0.0417 0.0085 0.0755 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 38.8 :ETA001: ASYMM. ETA = 0.79831 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25918E+00 :EFG002: EFG = -10.82622 *10**21 V / m**2 V20 TOT/SRF= 1.51888 0.00515 V22 TOT/SRF= -2.60390 -0.00702 V22M TOT/SRF= -9.60251 -0.03045 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.48082 -9.60251 0.00000 -10.82622 0.00000 0.00000 -9.60251 1.72697 0.00000 0.00000 9.07237 0.00000 0.00000 0.00000 1.75385 0.00000 0.00000 1.75385 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7649 0.0000 0.7649 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67600 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71673E+00 :EFG003: EFG = 1.43988 *10**21 V / m**2 V20 TOT/SRF= 1.24697 0.64553 V22 TOT/SRF= -0.15022 0.10699 V22M TOT/SRF= 0.14698 0.06183 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.87016 0.14698 0.00000 -0.93010 0.00000 0.00000 0.14698 -0.56972 0.00000 0.00000 -0.50978 0.00000 0.00000 0.00000 1.43988 0.00000 0.00000 1.43988 MAIN DIRECTIONS OF THE EFG 1.0000 0.4079 0.0000 -0.4079 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.2 :ETA003: ASYMM. ETA = 0.29192 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71768E+00 :EFG004: EFG = -1.51524 *10**21 V / m**2 V20 TOT/SRF= 0.50764 0.15733 V22 TOT/SRF= 0.57394 0.29734 V22M TOT/SRF= -0.37591 0.05904 V21 TOT/SRF= 0.93417 0.55375 V21M TOT/SRF= 0.76371 -0.02867 0.28085 -0.37591 0.93417 1.43760 0.00000 0.00000 -0.37591 -0.86702 0.76371 0.00000 0.07764 0.00000 0.93417 0.76371 0.58617 0.00000 0.00000 -1.51524 MAIN DIRECTIONS OF THE EFG 0.7391 1.0000 0.5181 0.2108 -0.8505 1.0000 1.0000 -0.5598 -0.5938 :ANG004: ANGLE WITH OLD X-AXIS = 56.7 :ETA004: ASYMM. ETA = 0.89752 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 14.663641111 0.162781326 -14.662737564 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 47.654710007 -36.329774401 -30.840215268 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 41.227133666 -15.798868090 -23.109875381 30.265590648 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1728114E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1728114E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087708E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087708E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9046949E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9046949E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8170140E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8170140E-03 :DEN : DENSITY INTEGRAL = -29861.46429984 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92222 -0.92222 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31380 -0.31380 :VZERO:v0,v0c,v0x -1.81689 -0.92222 -0.89466 v5,v5c,v5x -1.81689 -0.92222 -0.89466 :VZERY:v0,v0c,v0x -1.23920 -0.31380 -0.92539 v5,v5c,v5x -1.23920 -0.31380 -0.92539 :VZERX:v0,v0c,v0x -1.85509 -0.95749 -0.89760 v5,v5c,v5x -1.85509 -0.95749 -0.89760 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5269 E(BOTTOM)= -3.821 E(TOP)= -3.232 2 3 182 LOCAL ORBITAL :E1_0001: E( 1)= -1.7891 E(BOTTOM)= -2.231 E(TOP)= -1.347 1 2 178 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.195 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6851 E(BOTTOM)= -2.237 E(TOP)= -1.134 4 5 184 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3682 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 190 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6026 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 195 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6031 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 194 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4712942 -3.4709720 -3.4706769 -3.4703716 -1.7506160 :EIG00006: -1.7502950 -1.7458886 -1.7455523 -1.7358508 -1.7355525 :EIG00011: -1.7323312 -1.7309025 -1.7189248 -1.7165197 -1.7159229 :EIG00016: -1.7135429 -1.6530858 -1.6469775 -1.6454164 -1.6423710 :EIG00021: -0.7230118 -0.6790021 -0.6741862 -0.6600556 -0.6574507 :EIG00026: -0.6528990 -0.6375567 -0.6346218 -0.6218743 -0.6183981 :EIG00031: -0.6048550 -0.6036241 -0.4587728 -0.4572523 -0.4542766 :EIG00036: -0.4509760 -0.4394241 -0.4324792 -0.4303998 -0.4280633 :EIG00041: -0.4255586 -0.3981792 -0.3789430 -0.3768090 0.2628321 :EIG00046: 0.2639643 0.2750940 0.2875160 0.3224467 0.3235524 :EIG00051: 0.3267086 0.3513481 0.3531234 0.3569304 0.3614556 :EIG00056: 0.3639405 0.3745769 0.3794205 0.3855943 0.3902878 :EIG00061: 0.3947933 0.3982020 0.4060116 0.4252177 0.4459041 :EIG00066: 0.4499485 0.4534564 0.4665976 0.4711440 0.4741793 :EIG00071: 0.4909282 0.5030133 0.5072629 0.5102772 0.5157919 :EIG00076: 0.5201919 0.5319315 0.5421515 0.5465839 0.5503659 :EIG00081: 0.7712442 0.7744812 0.7807373 0.7971516 0.8546505 :EIG00086: 0.8650732 0.8788468 0.8828853 0.8904409 0.8915842 :EIG00091: 0.8944212 0.8953214 0.9005960 0.9022313 0.9040361 :EIG00096: 0.9099394 0.9116393 0.9144399 0.9167649 0.9196096 :EIG00101: 0.9197776 0.9218314 0.9229895 0.9245718 0.9253333 :EIG00106: 0.9286426 0.9310340 0.9312601 0.9330762 0.9341086 :EIG00111: 0.9346541 0.9357374 0.9371798 0.9401436 0.9408907 :EIG00116: 0.9418640 0.9434284 0.9456821 0.9479568 0.9557696 :EIG00121: 0.9569108 0.9698139 0.9783397 0.9800208 0.9866589 :EIG00126: 0.9968373 0.9977390 1.0027982 1.0144108 1.0239090 :EIG00131: 1.0615046 1.0706166 1.0827623 1.0832032 1.0883299 :EIG00136: 1.0956472 1.1118597 1.1203317 1.1394875 1.1681298 :EIG00141: 1.1739538 1.1853534 1.1869419 1.1898476 1.1977102 :EIG00146: 1.2015839 1.2131977 1.2176599 1.2200879 1.3605596 :EIG00151: 1.4330399 1.4345603 1.4929279 1.5251352 1.5647729 :EIG00156: 1.6578479 1.6633570 1.6922839 1.6976302 1.6987333 :EIG00161: 1.7073481 1.7126246 1.7272105 1.7558684 1.7773914 :EIG00166: 1.7822925 1.7870118 1.7909348 1.8016015 1.8267058 :EIG00171: 1.8411315 1.8623984 1.8733901 1.8862617 1.9158268 :EIG00176: 1.9335326 1.9501920 1.9566414 1.9667808 1.9917195 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542461 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9457 1.4799 0.0375 1.9805 1.9821 1.9830 0.2481 0.2810 0.4877 0.2913 0.1718 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4397 5.7790 -1.7160 0.0502 -0.5982 0.0056 -0.5889 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: 0.0852 0.3581 0.1667 0.3687 1.4297 0.6189 0.0319 0.3988 QXX QXY QYY QZZ UP TO R :VZZ001: -2.06265 1.63634 -0.94675 3.00940 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.692465 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2209 0.3681 0.1686 1.7426 1.7392 1.7391 0.0640 0.0805 0.0676 0.0756 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6393 4.9436 -0.4501 0.0142 -0.6062 0.0048 -0.6016 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: 0.0456 0.4497 0.2772 0.4551 0.3539 0.4334 0.1638 0.4662 QXX QXY QYY QZZ UP TO R :VZZ002: -3.46656 -9.59837 1.70843 1.75813 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732413 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7052 4.0049 0.0169 0.0041 1.3391 1.3299 1.3358 0.0051 0.0024 0.0015 0.0028 0.0051 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: 1.6911 -0.6242 0.0427 -0.8107 0.0065 -1.2719 0.0018 -1.5281 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: 0.0141 0.3963 3.9622 0.4078 0.0104 0.6026 0.0023 0.5734 QXX QXY QYY QZZ UP TO R :VZZ003: -0.54255 0.06489 -0.03896 0.58150 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729332 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0038 0.0159 0.0039 1.3363 1.3356 1.3319 0.0031 0.0026 0.0028 0.0041 0.0033 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: 1.6903 -0.6251 0.0397 -0.8232 0.0061 -1.2969 0.0017 -1.5558 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: 0.0142 0.3925 3.9641 0.4096 0.0098 0.5942 0.0021 0.5613 QXX QXY QYY QZZ UP TO R :VZZ004: 0.03746 -0.45844 -0.41212 0.37466 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.060863 :SUM : SUM OF EIGENVALUES = -75.138820274 :XSUM : SUM OF EIGENVALUES = -107.210085476 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24240841619 Phidc= 5.37827140924 Eimp-TrlogGimp= 2.2819693418 Tr(Sigma*G)/2-Phidc= -4.13586299305 = 8.73475575577 sum_i Sigma_oo(i)*n(i)/2= 4.42786498299 *n/2= 4.69778871479 :EORB -1.21592139946 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.640990567 Ry :2S 001: 2S -38.329778414 Ry :2PP001: 2P* -31.798167197 Ry :2P 001: 2P -31.374094891 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 10.798273828 -1.413714616 10.705331786 0.000000000 :1S 002: 1S -2844.611339011 Ry :2S 002: 2S -451.595895060 Ry :2PP002: 2P* -425.810209055 Ry :2P 002: 2P -395.444858944 Ry :3S 002: 3S -95.599807430 Ry :3PP002: 3P* -84.733891501 Ry :3P 002: 3P -78.815355295 Ry :3DD002: 3D* -59.793701144 Ry :3D 002: 3D -58.527523788 Ry :4S 002: 4S -18.304498618 Ry :4PP002: 4P* -14.307642401 Ry :4P 002: 4P -13.049811309 Ry :4DD002: 4D* -6.501250348 Ry :4D 002: 4D -6.283106396 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.266543513 10.172802155 24.216634869 0.000000000 :1S 003: 1S -36.454820421 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 17.305028483 5.497456277 6.683186485 -14.985893490 :1S 004: 1S -36.456833945 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838247 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.619682 0.000000 8473.918125 8571.537807 :RTO002: 2 491.140270 0.000000 537553.598784 538044.739055 :RTO003: 3 14.977302 0.000000 304.061138 319.038439 :RTO004: 4 14.971086 0.000000 304.062526 319.033612 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3568008 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5424611 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6908478 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7324130 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293321 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05435 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3298502 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5392093 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6882331 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7324060 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7288445 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0037046 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0041412 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0014085 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0018038 :DIS : CHARGE DISTANCE ( 0.0041412 for atom 2 spin 1) 0.0025724 :BIG check (qbig,qrms,qtot) 0.138D-02 0.198D-02 0.257D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.965777351140811E-008 20 :PLANE: INTERSTITIAL TOTAL 55.63284 DISTAN 0.878D-02 % :CHARG: CLM CHARGE TOTAL 1.27512 DISTAN 0.630D-01 % :REDuction and DMIX in Broyd: 1.0949 0.2000 :INFO : Dynamic rescale 0.244D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 62 :INFO : Bounds 0.751D-01 0.200D+00 0.189D+00 0.751D-01 :DIRM : MEMORY 8/8 RESCALE 2.442 RED 1.378 PRED 0.966 NEXT 0.529 :INFO : DMIXM and Projections 0.751D-01 0.529D+00 :DIRP : |BROYD|= 0.352D-01 |PRATT|= 0.183D-02 ANGLE= 140.9 DEGREES :DIRB : |BROYD|= 0.781D-01 |PRATT|= 0.519D-02 ANGLE= 137.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.075 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3514446 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5367212 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6880048 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7313473 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7280328 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74497735 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 4.150 -1.251 -3.957 0.000 partial forces :FOR003: 3.ATOM 26.983 -26.157 -6.624 0.000 partial forces :FOR004: 4.ATOM 24.687 -10.301 -16.427 15.280 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -3.957 0.000 -1.251 partial forces :FCA003: 3.ATOM -6.624 0.000 -26.157 partial forces :FCA004: 4.ATOM -10.301 -16.427 15.280 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -3.957405778 0.000000000 -1.250933290 partial forces :FGL003: 3.ATOM -6.623580399 0.000000000 -26.156972246 partial forces :FGL004: 4.ATOM -10.301411813 -16.426688896 15.279697158 partial forces ------- LaTiO3.scf0 -------- --------- :ITE085: 85. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23786E+00 :EFG001: EFG = -3.49402 *10**21 V / m**2 V20 TOT/SRF= 2.62130 0.06268 V22 TOT/SRF= -0.19068 -0.01055 V22M TOT/SRF= 1.96790 0.02592 V21 TOT/SRF= -0.03620 0.00362 V21M TOT/SRF= -0.26431 -0.01204 -1.70409 1.96790 -0.03620 -3.49402 0.00000 0.00000 1.96790 -1.32273 -0.26431 0.00000 0.44500 0.00000 -0.03620 -0.26431 3.02682 0.00000 0.00000 3.04902 MAIN DIRECTIONS OF THE EFG 1.0000 0.9138 -0.0401 -0.9101 1.0000 -0.0785 -0.0313 0.1152 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.4 :ETA001: ASYMM. ETA = 0.74528 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25991E+00 :EFG002: EFG = -10.85431 *10**21 V / m**2 V20 TOT/SRF= 1.55319 0.00562 V22 TOT/SRF= -2.60525 -0.00703 V22M TOT/SRF= -9.61072 -0.03045 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.50199 -9.61072 0.00000 -10.85431 0.00000 0.00000 -9.61072 1.70852 0.00000 0.00000 9.06084 0.00000 0.00000 0.00000 1.79347 0.00000 0.00000 1.79347 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7650 0.0000 0.7650 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.66954 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71792E+00 :EFG003: EFG = 1.41733 *10**21 V / m**2 V20 TOT/SRF= 1.22744 0.64439 V22 TOT/SRF= -0.15684 0.10653 V22M TOT/SRF= 0.15769 0.06223 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86550 0.15769 0.00000 -0.93107 0.00000 0.00000 0.15769 -0.55183 0.00000 0.00000 -0.48626 0.00000 0.00000 0.00000 1.41733 0.00000 0.00000 1.41733 MAIN DIRECTIONS OF THE EFG 1.0000 0.4158 0.0000 -0.4158 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.6 :ETA003: ASYMM. ETA = 0.31384 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71762E+00 :EFG004: EFG = -1.49741 *10**21 V / m**2 V20 TOT/SRF= 0.51272 0.15850 V22 TOT/SRF= 0.59457 0.29899 V22M TOT/SRF= -0.36110 0.05901 V21 TOT/SRF= 0.90993 0.55476 V21M TOT/SRF= 0.74975 -0.02912 0.29855 -0.36110 0.90993 1.42340 0.00000 0.00000 -0.36110 -0.89059 0.74975 0.00000 0.07401 0.00000 0.90993 0.74975 0.59204 0.00000 0.00000 -1.49741 MAIN DIRECTIONS OF THE EFG 0.7421 1.0000 0.4913 0.2082 -0.8187 1.0000 1.0000 -0.5717 -0.5728 :ANG004: ANGLE WITH OLD X-AXIS = 56.3 :ETA004: ASYMM. ETA = 0.90115 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 31.435943778 -10.324864060 29.692014808 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 49.553776886 -37.784586426 -32.060908164 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 44.105975915 -16.285951953 -25.138110847 32.375612171 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733679E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733679E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5089067E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5089067E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9182118E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9182118E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8172213E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8172213E-03 :DEN : DENSITY INTEGRAL = -29861.63018089 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92285 -0.92285 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31560 -0.31560 :VZERO:v0,v0c,v0x -1.81765 -0.92285 -0.89480 v5,v5c,v5x -1.81765 -0.92285 -0.89480 :VZERY:v0,v0c,v0x -1.24097 -0.31560 -0.92538 v5,v5c,v5x -1.24097 -0.31560 -0.92538 :VZERX:v0,v0c,v0x -1.85564 -0.95787 -0.89777 v5,v5c,v5x -1.85564 -0.95787 -0.89777 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5283 E(BOTTOM)= -3.823 E(TOP)= -3.234 2 3 183 LOCAL ORBITAL :E1_0001: E( 1)= -1.7904 E(BOTTOM)= -2.232 E(TOP)= -1.349 1 2 181 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.194 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6842 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 181 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3673 E(BOTTOM)= -1.204 E(TOP)= 0.470 3 4 193 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 103 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6018 E(BOTTOM)= -1.531 E(TOP)= 0.327 1 2 197 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6034 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 189 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4727501 -3.4724288 -3.4721328 -3.4718284 -1.7522322 :EIG00006: -1.7519087 -1.7474804 -1.7471731 -1.7372199 -1.7370105 :EIG00011: -1.7343176 -1.7325229 -1.7196231 -1.7170870 -1.7168910 :EIG00016: -1.7142935 -1.6522363 -1.6461488 -1.6445606 -1.6415148 :EIG00021: -0.7230797 -0.6788526 -0.6738639 -0.6597554 -0.6568599 :EIG00026: -0.6526261 -0.6377384 -0.6346432 -0.6219006 -0.6179115 :EIG00031: -0.6050832 -0.6032648 -0.4581677 -0.4564919 -0.4534925 :EIG00036: -0.4501645 -0.4386829 -0.4317283 -0.4296806 -0.4272506 :EIG00041: -0.4247735 -0.3975924 -0.3783699 -0.3762502 0.2628113 :EIG00046: 0.2638065 0.2748165 0.2881507 0.3216613 0.3237706 :EIG00051: 0.3261108 0.3514172 0.3531313 0.3567806 0.3613349 :EIG00056: 0.3640790 0.3749008 0.3794822 0.3855463 0.3904118 :EIG00061: 0.3952376 0.3982016 0.4060311 0.4258032 0.4463602 :EIG00066: 0.4505675 0.4538247 0.4668242 0.4718616 0.4743052 :EIG00071: 0.4913235 0.5032671 0.5076061 0.5100652 0.5154693 :EIG00076: 0.5199343 0.5319424 0.5421596 0.5468430 0.5503586 :EIG00081: 0.7708589 0.7740747 0.7795650 0.7960606 0.8543610 :EIG00086: 0.8644720 0.8788347 0.8827107 0.8911316 0.8913462 :EIG00091: 0.8947054 0.8954316 0.9012799 0.9022290 0.9049123 :EIG00096: 0.9107358 0.9123636 0.9153518 0.9176914 0.9205124 :EIG00101: 0.9207313 0.9227145 0.9238306 0.9252095 0.9261804 :EIG00106: 0.9294543 0.9318135 0.9321017 0.9333995 0.9350059 :EIG00111: 0.9354460 0.9364235 0.9380518 0.9408439 0.9416781 :EIG00116: 0.9426229 0.9442862 0.9464368 0.9481411 0.9555017 :EIG00121: 0.9574921 0.9701762 0.9774558 0.9794840 0.9862124 :EIG00126: 0.9967531 0.9982010 1.0029882 1.0144840 1.0245711 :EIG00131: 1.0620081 1.0712403 1.0830243 1.0835318 1.0888069 :EIG00136: 1.0960902 1.1120518 1.1205996 1.1396480 1.1687572 :EIG00141: 1.1747038 1.1840169 1.1873320 1.1883231 1.1976964 :EIG00146: 1.2018591 1.2137230 1.2181055 1.2206860 1.3609038 :EIG00151: 1.4335685 1.4350428 1.4933295 1.5255087 1.5651584 :EIG00156: 1.6584166 1.6635827 1.6925332 1.6978794 1.6990591 :EIG00161: 1.7077150 1.7128807 1.7276925 1.7560410 1.7774911 :EIG00166: 1.7827594 1.7872938 1.7912559 1.8018117 1.8269960 :EIG00171: 1.8411681 1.8627886 1.8738183 1.8866586 1.9161384 :EIG00176: 1.9339307 1.9504866 1.9569949 1.9670719 1.9918409 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.546831 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9458 1.4841 0.0375 1.9806 1.9821 1.9831 0.2488 0.2819 0.4889 0.2922 0.1722 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4411 5.7792 -1.7173 0.0503 -0.5982 0.0056 -0.5888 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: 0.0853 0.3585 0.1666 0.3687 1.4338 0.6187 0.0319 0.3988 QXX QXY QYY QZZ UP TO R :VZZ001: -2.13748 1.56764 -0.88494 3.02242 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.690823 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9270 5.2207 0.3674 0.1678 1.7425 1.7391 1.7390 0.0638 0.0805 0.0674 0.0754 0.0803 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6385 4.9432 -0.4493 0.0142 -0.6060 0.0048 -0.6014 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: 0.0456 0.4495 0.2774 0.4553 0.3533 0.4335 0.1631 0.4658 QXX QXY QYY QZZ UP TO R :VZZ002: -3.47158 -9.59489 1.67385 1.79773 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.731695 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7052 4.0042 0.0169 0.0041 1.3390 1.3299 1.3354 0.0051 0.0024 0.0015 0.0028 0.0051 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: 1.6910 -0.6233 0.0427 -0.8097 0.0065 -1.2712 0.0018 -1.5277 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: 0.0141 0.3962 3.9615 0.4080 0.0104 0.6024 0.0023 0.5731 QXX QXY QYY QZZ UP TO R :VZZ003: -0.54605 0.06281 -0.05263 0.59867 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.730337 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7046 4.0047 0.0159 0.0039 1.3364 1.3362 1.3321 0.0031 0.0026 0.0028 0.0041 0.0033 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: 1.6904 -0.6254 0.0398 -0.8220 0.0061 -1.2971 0.0017 -1.5568 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: 0.0142 0.3926 3.9649 0.4097 0.0098 0.5940 0.0021 0.5611 QXX QXY QYY QZZ UP TO R :VZZ004: 0.04752 -0.46066 -0.43750 0.38998 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.070189 :SUM : SUM OF EIGENVALUES = -75.142154415 :XSUM : SUM OF EIGENVALUES = -107.217628058 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24240841619 Phidc= 5.37827140924 Eimp-TrlogGimp= 2.2819693418 Tr(Sigma*G)/2-Phidc= -4.13586299305 = 8.73475575577 sum_i Sigma_oo(i)*n(i)/2= 4.42786498299 *n/2= 4.69778871479 :EORB -1.21592139946 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.642930941 Ry :2S 001: 2S -38.331881983 Ry :2PP001: 2P* -31.800260216 Ry :2P 001: 2P -31.376188358 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 29.909628463 7.413091719 -28.976403261 0.000000000 :1S 002: 1S -2844.609330061 Ry :2S 002: 2S -451.594086132 Ry :2PP002: 2P* -425.808359406 Ry :2P 002: 2P -395.443023731 Ry :3S 002: 3S -95.598328336 Ry :3PP002: 3P* -84.732395393 Ry :3P 002: 3P -78.813876754 Ry :3DD002: 3D* -59.792178069 Ry :3D 002: 3D -58.526006773 Ry :4S 002: 4S -18.303377355 Ry :4PP002: 4P* -14.306528062 Ry :4P 002: 4P -13.048709924 Ry :4DD002: 4D* -6.500170050 Ry :4D 002: 4D -6.282030165 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.470025478 10.909559627 24.117291671 0.000000000 :1S 003: 1S -36.454175228 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.320964272 5.673658731 7.376460458 -15.781481539 :1S 004: 1S -36.457407132 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838221 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.632617 0.000000 8473.917030 8571.549648 :RTO002: 2 491.111250 0.000000 537553.515686 538044.626936 :RTO003: 3 14.978225 0.000000 304.061012 319.039237 :RTO004: 4 14.972579 0.000000 304.062738 319.035317 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3500467 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5468312 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6892052 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7316954 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7303372 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06367 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3514446 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5367212 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6880048 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7313473 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7280328 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0097818 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015824 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0011828 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0034045 :DIS : CHARGE DISTANCE ( 0.0097818 for atom 1 spin 1) 0.0038712 :BIG check (qbig,qrms,qtot) 0.326D-02 0.350D-02 0.387D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.814395903329673E-007 20 :PLANE: INTERSTITIAL TOTAL 55.70184 DISTAN 0.222D-01 % :CHARG: CLM CHARGE TOTAL 1.27512 DISTAN 0.140D+00 % :REDuction and DMIX in Broyd: 1.0923 0.2000 :INFO : Dynamic rescale 0.244D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 63 :INFO : Bounds 0.376D-01 0.200D+00 0.745D+00 0.376D-01 :DIRM : MEMORY 8/8 RESCALE 2.440 RED 2.263 PRED 0.529 NEXT 0.134 :INFO : DMIXM and Projections 0.376D-01 0.134D+00 :DIRP : |BROYD|= 0.463D-01 |PRATT|= 0.231D-02 ANGLE= 12.6 DEGREES :DIRB : |BROYD|= 0.105D+00 |PRATT|= 0.587D-02 ANGLE= 21.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3223131 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5397338 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6897682 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7325046 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7287076 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73923241 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 2.998 -2.912 0.716 0.000 partial forces :FOR003: 3.ATOM 28.024 -26.875 -7.944 0.000 partial forces :FOR004: 4.ATOM 26.523 -10.612 -17.762 16.594 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.716 0.000 -2.912 partial forces :FCA003: 3.ATOM -7.944 0.000 -26.875 partial forces :FCA004: 4.ATOM -10.612 -17.762 16.594 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.715611547 0.000000000 -2.911772341 partial forces :FGL003: 3.ATOM -7.943616493 0.000000000 -26.875026799 partial forces :FGL004: 4.ATOM -10.612293222 -17.761650389 16.594130632 partial forces ------- LaTiO3.scf0 -------- --------- :ITE086: 86. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23781E+00 :EFG001: EFG = -3.25324 *10**21 V / m**2 V20 TOT/SRF= 2.53865 0.06137 V22 TOT/SRF= -0.40982 -0.01672 V22M TOT/SRF= 1.73941 0.02043 V21 TOT/SRF= -0.13887 0.00059 V21M TOT/SRF= -0.08434 -0.00672 -1.87551 1.73941 -0.13887 -3.25324 0.00000 0.00000 1.73941 -1.05587 -0.08434 0.00000 0.31249 0.00000 -0.13887 -0.08434 2.93138 0.00000 0.00000 2.94075 MAIN DIRECTIONS OF THE EFG 1.0000 0.7903 -0.0433 -0.7911 1.0000 -0.0399 0.0117 0.0741 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 38.4 :ETA001: ASYMM. ETA = 0.80789 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25933E+00 :EFG002: EFG = -10.78953 *10**21 V / m**2 V20 TOT/SRF= 1.50123 0.00512 V22 TOT/SRF= -2.56672 -0.00718 V22M TOT/SRF= -9.58508 -0.03057 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.43345 -9.58508 0.00000 -10.78953 0.00000 0.00000 -9.58508 1.69999 0.00000 0.00000 9.05606 0.00000 0.00000 0.00000 1.73347 0.00000 0.00000 1.73347 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7675 0.0000 0.7675 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.67868 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71634E+00 :EFG003: EFG = 1.40029 *10**21 V / m**2 V20 TOT/SRF= 1.21269 0.64596 V22 TOT/SRF= -0.14670 0.10685 V22M TOT/SRF= 0.14510 0.06171 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84685 0.14510 0.00000 -0.90648 0.00000 0.00000 0.14510 -0.55344 0.00000 0.00000 -0.49381 0.00000 0.00000 0.00000 1.40029 0.00000 0.00000 1.40029 MAIN DIRECTIONS OF THE EFG 1.0000 0.4110 0.0000 -0.4110 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.3 :ETA003: ASYMM. ETA = 0.29471 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71756E+00 :EFG004: EFG = -1.49608 *10**21 V / m**2 V20 TOT/SRF= 0.48615 0.15753 V22 TOT/SRF= 0.55013 0.29691 V22M TOT/SRF= -0.38141 0.05899 V21 TOT/SRF= 0.89773 0.55379 V21M TOT/SRF= 0.77207 -0.02835 0.26945 -0.38141 0.89773 1.38661 0.00000 0.00000 -0.38141 -0.83081 0.77207 0.00000 0.10948 0.00000 0.89773 0.77207 0.56135 0.00000 0.00000 -1.49608 MAIN DIRECTIONS OF THE EFG 0.7274 1.0000 0.5228 0.2231 -0.8477 1.0000 1.0000 -0.5383 -0.6034 :ANG004: ANGLE WITH OLD X-AXIS = 57.2 :ETA004: ASYMM. ETA = 0.85365 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 33.608864556 12.084785184 -31.361022684 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 48.619088431 -37.956409375 -30.383000957 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 43.027665087 -16.842376455 -24.860556696 30.816668199 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1727863E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1727863E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5093143E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5093143E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9080660E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9080660E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8239534E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8239534E-03 :DEN : DENSITY INTEGRAL = -29861.87829023 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92209 -0.92209 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31375 -0.31375 :VZERO:v0,v0c,v0x -1.81668 -0.92209 -0.89458 v5,v5c,v5x -1.81668 -0.92209 -0.89458 :VZERY:v0,v0c,v0x -1.23915 -0.31375 -0.92541 v5,v5c,v5x -1.23915 -0.31375 -0.92541 :VZERX:v0,v0c,v0x -1.85481 -0.95730 -0.89751 v5,v5c,v5x -1.85481 -0.95730 -0.89751 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5265 E(BOTTOM)= -3.821 E(TOP)= -3.232 2 3 180 LOCAL ORBITAL :E1_0001: E( 1)= -1.7887 E(BOTTOM)= -2.231 E(TOP)= -1.347 1 2 181 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.195 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6843 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 186 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3674 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 196 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 101 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6027 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 190 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6030 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 194 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4708620 -3.4705396 -3.4702446 -3.4699391 -1.7500888 :EIG00006: -1.7497676 -1.7453650 -1.7450209 -1.7354765 -1.7350565 :EIG00011: -1.7317508 -1.7304161 -1.7188301 -1.7165139 -1.7156929 :EIG00016: -1.7134386 -1.6523379 -1.6462405 -1.6446574 -1.6416086 :EIG00021: -0.7228175 -0.6789080 -0.6740751 -0.6599272 -0.6573812 :EIG00026: -0.6527694 -0.6373775 -0.6345027 -0.6217428 -0.6183505 :EIG00031: -0.6047425 -0.6035896 -0.4582443 -0.4567218 -0.4537303 :EIG00036: -0.4504231 -0.4388075 -0.4319215 -0.4298406 -0.4275080 :EIG00041: -0.4250394 -0.3976973 -0.3784265 -0.3762861 0.2628956 :EIG00046: 0.2640741 0.2752060 0.2874496 0.3226771 0.3235454 :EIG00051: 0.3269044 0.3514438 0.3532427 0.3570734 0.3615746 :EIG00056: 0.3640444 0.3746260 0.3794990 0.3856905 0.3903677 :EIG00061: 0.3948023 0.3982980 0.4061319 0.4252032 0.4459161 :EIG00066: 0.4499211 0.4534942 0.4666506 0.4711421 0.4742522 :EIG00071: 0.4909651 0.5030802 0.5073136 0.5104410 0.5159623 :EIG00076: 0.5203639 0.5320598 0.5422654 0.5466375 0.5504840 :EIG00081: 0.7714100 0.7746894 0.7810612 0.7974688 0.8549343 :EIG00086: 0.8654784 0.8791768 0.8833008 0.8910928 0.8921895 :EIG00091: 0.8950559 0.8960774 0.9013602 0.9029051 0.9049865 :EIG00096: 0.9108239 0.9125087 0.9153796 0.9177746 0.9205499 :EIG00101: 0.9207677 0.9228189 0.9239509 0.9253240 0.9263411 :EIG00106: 0.9296280 0.9320386 0.9322115 0.9339953 0.9351328 :EIG00111: 0.9356333 0.9366491 0.9381945 0.9410718 0.9417982 :EIG00116: 0.9428170 0.9444122 0.9466265 0.9485796 0.9563222 :EIG00121: 0.9575565 0.9703337 0.9787530 0.9804569 0.9869444 :EIG00126: 0.9971585 0.9981728 1.0031203 1.0146631 1.0242329 :EIG00131: 1.0617050 1.0709418 1.0830657 1.0833815 1.0886481 :EIG00136: 1.0959558 1.1121774 1.1206254 1.1398756 1.1685236 :EIG00141: 1.1743536 1.1858290 1.1873266 1.1903928 1.1979801 :EIG00146: 1.2018647 1.2135724 1.2180536 1.2204868 1.3607336 :EIG00151: 1.4331853 1.4347183 1.4931464 1.5253177 1.5649444 :EIG00156: 1.6580062 1.6635650 1.6924277 1.6977457 1.6988535 :EIG00161: 1.7074643 1.7127389 1.7273832 1.7559926 1.7775580 :EIG00166: 1.7824310 1.7871358 1.7910431 1.8016986 1.8268813 :EIG00171: 1.8412638 1.8625542 1.8735615 1.8864935 1.9159288 :EIG00176: 1.9336108 1.9501891 1.9567018 1.9668025 1.9918311 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541749 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9457 1.4792 0.0375 1.9805 1.9821 1.9830 0.2480 0.2809 0.4875 0.2911 0.1717 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4393 5.7790 -1.7156 0.0502 -0.5981 0.0056 -0.5887 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: 0.0853 0.3584 0.1667 0.3689 1.4289 0.6190 0.0319 0.3989 QXX QXY QYY QZZ UP TO R :VZZ001: -2.04554 1.66191 -0.96643 3.01197 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691046 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3678 0.1679 1.7425 1.7390 1.7390 0.0639 0.0805 0.0675 0.0756 0.0804 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6386 4.9429 -0.4495 0.0142 -0.6061 0.0048 -0.6014 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: 0.0457 0.4497 0.2776 0.4552 0.3536 0.4335 0.1631 0.4658 QXX QXY QYY QZZ UP TO R :VZZ002: -3.47122 -9.59869 1.71688 1.75435 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732626 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7052 4.0051 0.0169 0.0041 1.3393 1.3300 1.3358 0.0051 0.0024 0.0015 0.0028 0.0051 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: 1.6910 -0.6243 0.0428 -0.8098 0.0065 -1.2714 0.0018 -1.5278 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: 0.0141 0.3964 3.9623 0.4078 0.0104 0.6028 0.0023 0.5734 QXX QXY QYY QZZ UP TO R :VZZ003: -0.54640 0.06467 -0.04205 0.58845 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729309 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0038 0.0159 0.0039 1.3362 1.3356 1.3319 0.0031 0.0026 0.0028 0.0041 0.0033 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: 1.6903 -0.6250 0.0398 -0.8223 0.0061 -1.2964 0.0017 -1.5553 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: 0.0142 0.3926 3.9640 0.4097 0.0098 0.5943 0.0021 0.5614 QXX QXY QYY QZZ UP TO R :VZZ004: 0.03759 -0.45638 -0.41195 0.37435 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.056588 :SUM : SUM OF EIGENVALUES = -75.101731307 :XSUM : SUM OF EIGENVALUES = -107.162548848 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24240841619 Phidc= 5.37827140924 Eimp-TrlogGimp= 2.2819693418 Tr(Sigma*G)/2-Phidc= -4.13586299305 = 8.73475575577 sum_i Sigma_oo(i)*n(i)/2= 4.42786498299 *n/2= 4.69778871479 :EORB -1.21592139946 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.639331195 Ry :2S 001: 2S -38.328522933 Ry :2PP001: 2P* -31.796854609 Ry :2P 001: 2P -31.372786475 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 28.982000133 -12.012100229 26.375476864 0.000000000 :1S 002: 1S -2844.609112370 Ry :2S 002: 2S -451.593911747 Ry :2PP002: 2P* -425.808179733 Ry :2P 002: 2P -395.442846160 Ry :3S 002: 3S -95.598142178 Ry :3PP002: 3P* -84.732210484 Ry :3P 002: 3P -78.813689483 Ry :3DD002: 3D* -59.791997972 Ry :3D 002: 3D -58.525826069 Ry :4S 002: 4S -18.303118809 Ry :4PP002: 4P* -14.306272099 Ry :4P 002: 4P -13.048455357 Ry :4DD002: 4D* -6.499930703 Ry :4D 002: 4D -6.281792417 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.448485926 10.128000187 24.432478794 0.000000000 :1S 003: 1S -36.454190474 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 17.314709765 5.655999699 6.892563777 -14.842553899 :1S 004: 1S -36.455984501 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838161 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.613109 0.000000 8473.911170 8571.524279 :RTO002: 2 491.077727 0.000000 537553.513915 538044.591642 :RTO003: 3 14.975980 0.000000 304.060147 319.036127 :RTO004: 4 14.969921 0.000000 304.061550 319.031471 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3608090 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5417492 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6894275 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326264 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293090 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05049 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3223131 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5397338 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6897682 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7325046 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7287076 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015846 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013102 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001818 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0005159 :DIS : CHARGE DISTANCE ( 0.0015846 for atom 1 spin 1) 0.0008217 :BIG check (qbig,qrms,qtot) 0.528D-03 0.692D-03 0.822D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.806200184398139E-008 20 :PLANE: INTERSTITIAL TOTAL 55.62296 DISTAN 0.483D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.318D-01 % :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.244D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 64 :INFO : Bounds 0.751D-01 0.200D+00 0.164D+00 0.751D-01 :DIRM : MEMORY 8/8 RESCALE 2.443 RED 0.226 PRED 0.134 NEXT 0.611 :INFO : DMIXM and Projections 0.751D-01 0.611D+00 :DIRP : |BROYD|= 0.785D-02 |PRATT|= 0.101D-02 ANGLE= 44.9 DEGREES :DIRB : |BROYD|= 0.190D-01 |PRATT|= 0.265D-02 ANGLE= 37.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.075 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3189683 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5402386 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6898566 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326252 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7287687 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74861006 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 4.986 0.073 -4.986 0.000 partial forces :FOR003: 3.ATOM 28.457 -27.828 -5.951 0.000 partial forces :FOR004: 4.ATOM 26.517 -11.186 -17.968 15.974 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -4.986 0.000 0.073 partial forces :FCA003: 3.ATOM -5.951 0.000 -27.828 partial forces :FCA004: 4.ATOM -11.186 -17.968 15.974 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -4.985545820 0.000000000 0.072684955 partial forces :FGL003: 3.ATOM -5.950522163 0.000000000 -27.828409188 partial forces :FGL004: 4.ATOM -11.186376756 -17.967992919 15.974114300 partial forces ------- LaTiO3.scf0 -------- --------- :ITE087: 87. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23788E+00 :EFG001: EFG = -3.22346 *10**21 V / m**2 V20 TOT/SRF= 2.53600 0.06142 V22 TOT/SRF= -0.45673 -0.01799 V22M TOT/SRF= 1.69714 0.01939 V21 TOT/SRF= -0.16452 -0.00005 V21M TOT/SRF= -0.04294 -0.00565 -1.92089 1.69714 -0.16452 -3.22346 0.00000 0.00000 1.69714 -1.00743 -0.04294 0.00000 0.28656 0.00000 -0.16452 -0.04294 2.92832 0.00000 0.00000 2.93690 MAIN DIRECTIONS OF THE EFG 1.0000 0.7641 -0.0443 -0.7654 1.0000 -0.0300 0.0214 0.0638 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.4 :ETA001: ASYMM. ETA = 0.82221 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25922E+00 :EFG002: EFG = -10.78102 *10**21 V / m**2 V20 TOT/SRF= 1.49452 0.00502 V22 TOT/SRF= -2.56131 -0.00718 V22M TOT/SRF= -9.58173 -0.03060 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.42418 -9.58173 0.00000 -10.78102 0.00000 0.00000 -9.58173 1.69845 0.00000 0.00000 9.05530 0.00000 0.00000 0.00000 1.72572 0.00000 0.00000 1.72572 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7678 0.0000 0.7678 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.67986 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71609E+00 :EFG003: EFG = 1.39097 *10**21 V / m**2 V20 TOT/SRF= 1.20462 0.64621 V22 TOT/SRF= -0.14259 0.10696 V22M TOT/SRF= 0.14190 0.06165 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83807 0.14190 0.00000 -0.89665 0.00000 0.00000 0.14190 -0.55290 0.00000 0.00000 -0.49432 0.00000 0.00000 0.00000 1.39097 0.00000 0.00000 1.39097 MAIN DIRECTIONS OF THE EFG 1.0000 0.4128 0.0000 -0.4128 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.4 :ETA003: ASYMM. ETA = 0.28924 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71759E+00 :EFG004: EFG = -1.49265 *10**21 V / m**2 V20 TOT/SRF= 0.48020 0.15719 V22 TOT/SRF= 0.54043 0.29655 V22M TOT/SRF= -0.38502 0.05898 V21 TOT/SRF= 0.89121 0.55350 V21M TOT/SRF= 0.77504 -0.02813 0.26318 -0.38502 0.89121 1.37468 0.00000 0.00000 -0.38502 -0.81768 0.77504 0.00000 0.11797 0.00000 0.89121 0.77504 0.55449 0.00000 0.00000 -1.49265 MAIN DIRECTIONS OF THE EFG 0.7234 1.0000 0.5281 0.2265 -0.8510 1.0000 1.0000 -0.5306 -0.6085 :ANG004: ANGLE WITH OLD X-AXIS = 57.4 :ETA004: ASYMM. ETA = 0.84193 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 35.736887391 11.713319262 -33.762749773 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 49.037394559 -38.504761717 -30.365266180 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 43.294390212 -17.020899904 -24.988730661 30.988006233 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1727165E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1727165E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5093192E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5093192E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9064062E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9064062E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8253361E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8253361E-03 :DEN : DENSITY INTEGRAL = -29861.88789890 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92197 -0.92197 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31342 -0.31342 :VZERO:v0,v0c,v0x -1.81655 -0.92197 -0.89458 v5,v5c,v5x -1.81655 -0.92197 -0.89458 :VZERY:v0,v0c,v0x -1.23885 -0.31342 -0.92543 v5,v5c,v5x -1.23885 -0.31342 -0.92543 :VZERX:v0,v0c,v0x -1.85475 -0.95728 -0.89747 v5,v5c,v5x -1.85475 -0.95728 -0.89747 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5261 E(BOTTOM)= -3.821 E(TOP)= -3.232 2 3 184 LOCAL ORBITAL :E1_0001: E( 1)= -1.7884 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 178 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 104 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6844 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 185 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3675 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 191 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 101 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6029 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 194 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6029 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 193 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4705279 -3.4702054 -3.4699106 -3.4696049 -1.7497685 :EIG00006: -1.7494459 -1.7450554 -1.7447001 -1.7352172 -1.7346712 :EIG00011: -1.7312812 -1.7300477 -1.7186094 -1.7163842 -1.7153578 :EIG00016: -1.7132063 -1.6524338 -1.6463333 -1.6447537 -1.6417047 :EIG00021: -0.7227674 -0.6789176 -0.6741186 -0.6599668 -0.6574777 :EIG00026: -0.6527970 -0.6373041 -0.6344666 -0.6217257 -0.6184146 :EIG00031: -0.6046921 -0.6036211 -0.4583083 -0.4568105 -0.4538286 :EIG00036: -0.4505234 -0.4388890 -0.4320138 -0.4299244 -0.4276098 :EIG00041: -0.4251365 -0.3977552 -0.3784847 -0.3763398 0.2629275 :EIG00046: 0.2641329 0.2753018 0.2873312 0.3228881 0.3235012 :EIG00051: 0.3270887 0.3514478 0.3532722 0.3571339 0.3616280 :EIG00056: 0.3640510 0.3745808 0.3795110 0.3857242 0.3903686 :EIG00061: 0.3947251 0.3983323 0.4061570 0.4250929 0.4458359 :EIG00066: 0.4498094 0.4534332 0.4666213 0.4710023 0.4742469 :EIG00071: 0.4908998 0.5030457 0.5072590 0.5105197 0.5160664 :EIG00076: 0.5204467 0.5320884 0.5422938 0.5466034 0.5505130 :EIG00081: 0.7715107 0.7747925 0.7813460 0.7977481 0.8550201 :EIG00086: 0.8656631 0.8792210 0.8833700 0.8910196 0.8922736 :EIG00091: 0.8950480 0.8961370 0.9013032 0.9029960 0.9049028 :EIG00096: 0.9107504 0.9124387 0.9152868 0.9176780 0.9204644 :EIG00101: 0.9206681 0.9227246 0.9238636 0.9252609 0.9262603 :EIG00106: 0.9295538 0.9319612 0.9321304 0.9340264 0.9350458 :EIG00111: 0.9355657 0.9365933 0.9381097 0.9410088 0.9417235 :EIG00116: 0.9427472 0.9443307 0.9465555 0.9486042 0.9564404 :EIG00121: 0.9575046 0.9703166 0.9788812 0.9807043 0.9870717 :EIG00126: 0.9972342 0.9981342 1.0031287 1.0146733 1.0241473 :EIG00131: 1.0616478 1.0708609 1.0829947 1.0834062 1.0885899 :EIG00136: 1.0959065 1.1121950 1.1206177 1.1398987 1.1684513 :EIG00141: 1.1742597 1.1861030 1.1873432 1.1907747 1.1980288 :EIG00146: 1.2018534 1.2135216 1.2180215 1.2204253 1.3607046 :EIG00151: 1.4331350 1.4346669 1.4931086 1.5252694 1.5649024 :EIG00156: 1.6579256 1.6635644 1.6924158 1.6977247 1.6988213 :EIG00161: 1.7074293 1.7127238 1.7273160 1.7560061 1.7775826 :EIG00166: 1.7823748 1.7871155 1.7910179 1.8016959 1.8268515 :EIG00171: 1.8412990 1.8625114 1.8735112 1.8864473 1.9158975 :EIG00176: 1.9335634 1.9501571 1.9566579 1.9667641 1.9918474 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.540720 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9456 1.4782 0.0375 1.9805 1.9821 1.9830 0.2478 0.2807 0.4871 0.2909 0.1716 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4389 5.7789 -1.7153 0.0502 -0.5980 0.0056 -0.5887 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: 0.0853 0.3584 0.1667 0.3690 1.4280 0.6190 0.0319 0.3989 QXX QXY QYY QZZ UP TO R :VZZ001: -2.02471 1.67854 -0.97993 3.00464 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691235 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3679 0.1679 1.7425 1.7390 1.7390 0.0639 0.0805 0.0675 0.0756 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6387 4.9429 -0.4496 0.0142 -0.6061 0.0048 -0.6015 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: 0.0457 0.4496 0.2776 0.4553 0.3537 0.4334 0.1632 0.4659 QXX QXY QYY QZZ UP TO R :VZZ002: -3.46708 -9.59793 1.72128 1.74580 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732841 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7052 4.0053 0.0169 0.0041 1.3393 1.3301 1.3359 0.0051 0.0024 0.0015 0.0028 0.0051 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: 1.6910 -0.6244 0.0428 -0.8099 0.0065 -1.2715 0.0018 -1.5279 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: 0.0141 0.3963 3.9625 0.4079 0.0104 0.6028 0.0023 0.5734 QXX QXY QYY QZZ UP TO R :VZZ003: -0.54636 0.06534 -0.04030 0.58665 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729130 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0036 0.0159 0.0039 1.3362 1.3355 1.3319 0.0031 0.0026 0.0028 0.0041 0.0033 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: 1.6903 -0.6249 0.0398 -0.8225 0.0061 -1.2963 0.0017 -1.5550 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: 0.0142 0.3926 3.9638 0.4098 0.0098 0.5943 0.0021 0.5614 QXX QXY QYY QZZ UP TO R :VZZ004: 0.03598 -0.45574 -0.40713 0.37114 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.054030 :SUM : SUM OF EIGENVALUES = -75.095760063 :XSUM : SUM OF EIGENVALUES = -107.153252433 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24240841619 Phidc= 5.37827140924 Eimp-TrlogGimp= 2.2819693418 Tr(Sigma*G)/2-Phidc= -4.13586299305 = 8.73475575577 sum_i Sigma_oo(i)*n(i)/2= 4.42786498299 *n/2= 4.69778871479 :EORB -1.21592139946 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638748316 Ry :2S 001: 2S -38.327995882 Ry :2PP001: 2P* -31.796319207 Ry :2P 001: 2P -31.372251721 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 30.941162521 -11.601440180 28.683830356 0.000000000 :1S 002: 1S -2844.609248310 Ry :2S 002: 2S -451.594051915 Ry :2PP002: 2P* -425.808319412 Ry :2P 002: 2P -395.442986030 Ry :3S 002: 3S -95.598278687 Ry :3PP002: 3P* -84.732347286 Ry :3P 002: 3P -78.813825745 Ry :3DD002: 3D* -59.792135551 Ry :3D 002: 3D -58.525963505 Ry :4S 002: 4S -18.303231221 Ry :4PP002: 4P* -14.306383382 Ry :4P 002: 4P -13.048565089 Ry :4DD002: 4D* -6.500038056 Ry :4D 002: 4D -6.281899352 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.554685040 10.184276863 24.524106555 0.000000000 :1S 003: 1S -36.454238056 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 17.322816674 5.678761747 6.897566497 -14.840997910 :1S 004: 1S -36.455756406 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838162 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.610372 0.000000 8473.910048 8571.520419 :RTO002: 2 491.076803 0.000000 537553.517157 538044.593960 :RTO003: 3 14.975892 0.000000 304.059998 319.035890 :RTO004: 4 14.969699 0.000000 304.061343 319.031041 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3620685 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5407204 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6896170 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7328408 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7291302 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.04782 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3189683 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5402386 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6898566 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326252 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7287687 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009470 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013457 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001988 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003506 :DIS : CHARGE DISTANCE ( 0.0013457 for atom 2 spin 1) 0.0006385 :BIG check (qbig,qrms,qtot) 0.449D-03 0.547D-03 0.639D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 9.251135974129468E-009 20 :PLANE: INTERSTITIAL TOTAL 55.61489 DISTAN 0.346D-02 % :CHARG: CLM CHARGE TOTAL 1.27514 DISTAN 0.177D-01 % :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.241D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 65 :INFO : Bounds 0.129D+00 0.200D+00 0.155D+00 0.129D+00 :DIRM : MEMORY 8/8 RESCALE 2.408 RED 0.581 PRED 0.611 NEXT 0.643 :INFO : DMIXM and Projections 0.129D+00 0.643D+00 :DIRP : |BROYD|= 0.570D-02 |PRATT|= 0.122D-02 ANGLE= 31.4 DEGREES :DIRB : |BROYD|= 0.124D-01 |PRATT|= 0.265D-02 ANGLE= 32.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.129 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3195895 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5403629 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6895731 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7325798 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7287934 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.75051989 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.080 0.112 -5.079 0.000 partial forces :FOR003: 3.ATOM 28.917 -28.320 -5.841 0.000 partial forces :FOR004: 4.ATOM 26.771 -11.342 -18.091 16.147 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.079 0.000 0.112 partial forces :FCA003: 3.ATOM -5.841 0.000 -28.320 partial forces :FCA004: 4.ATOM -11.342 -18.091 16.147 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.078919417 0.000000000 0.111879082 partial forces :FGL003: 3.ATOM -5.841159625 0.000000000 -28.320484854 partial forces :FGL004: 4.ATOM -11.342138157 -18.091164164 16.147008323 partial forces ------- LaTiO3.scf0 -------- --------- :ITE088: 88. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23802E+00 :EFG001: EFG = -3.23945 *10**21 V / m**2 V20 TOT/SRF= 2.57724 0.06237 V22 TOT/SRF= -0.49782 -0.01890 V22M TOT/SRF= 1.67467 0.01865 V21 TOT/SRF= -0.20128 -0.00063 V21M TOT/SRF= 0.00612 -0.00483 -1.98579 1.67467 -0.20128 -3.23945 0.00000 0.00000 1.67467 -0.99014 0.00612 0.00000 0.25425 0.00000 -0.20128 0.00612 2.97594 0.00000 0.00000 2.98520 MAIN DIRECTIONS OF THE EFG 1.0000 0.7429 -0.0466 -0.7446 1.0000 -0.0181 0.0331 0.0527 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 36.7 :ETA001: ASYMM. ETA = 0.84303 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25916E+00 :EFG002: EFG = -10.79914 *10**21 V / m**2 V20 TOT/SRF= 1.50302 0.00500 V22 TOT/SRF= -2.57018 -0.00704 V22M TOT/SRF= -9.59303 -0.03066 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.43795 -9.59303 0.00000 -10.79914 0.00000 0.00000 -9.59303 1.70241 0.00000 0.00000 9.06360 0.00000 0.00000 0.00000 1.73554 0.00000 0.00000 1.73554 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7673 0.0000 0.7673 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.67858 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71607E+00 :EFG003: EFG = 1.38732 *10**21 V / m**2 V20 TOT/SRF= 1.20146 0.64641 V22 TOT/SRF= -0.13357 0.10711 V22M TOT/SRF= 0.13797 0.06180 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.82723 0.13797 0.00000 -0.88569 0.00000 0.00000 0.13797 -0.56009 0.00000 0.00000 -0.50163 0.00000 0.00000 0.00000 1.38732 0.00000 0.00000 1.38732 MAIN DIRECTIONS OF THE EFG 1.0000 0.4237 0.0000 -0.4237 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.0 :ETA003: ASYMM. ETA = 0.27684 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71771E+00 :EFG004: EFG = -1.49051 *10**21 V / m**2 V20 TOT/SRF= 0.48067 0.15646 V22 TOT/SRF= 0.53919 0.29656 V22M TOT/SRF= -0.38584 0.05893 V21 TOT/SRF= 0.89106 0.55315 V21M TOT/SRF= 0.77213 -0.02772 0.26167 -0.38584 0.89106 1.37341 0.00000 0.00000 -0.38584 -0.81670 0.77213 0.00000 0.11710 0.00000 0.89106 0.77213 0.55503 0.00000 0.00000 -1.49051 MAIN DIRECTIONS OF THE EFG 0.7234 1.0000 0.5294 0.2251 -0.8526 1.0000 1.0000 -0.5314 -0.6081 :ANG004: ANGLE WITH OLD X-AXIS = 57.4 :ETA004: ASYMM. ETA = 0.84287 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.170670162 -2.768370859 4.367144686 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 51.078738932 -40.221025617 -31.485022936 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.633330603 -17.357149975 -26.279361955 33.023103154 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1727205E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1727205E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5090770E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5090770E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9048277E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9048277E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8248806E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8248806E-03 :DEN : DENSITY INTEGRAL = -29861.87324192 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92190 -0.92190 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31338 -0.31338 :VZERO:v0,v0c,v0x -1.81652 -0.92190 -0.89463 v5,v5c,v5x -1.81652 -0.92190 -0.89463 :VZERY:v0,v0c,v0x -1.23886 -0.31338 -0.92548 v5,v5c,v5x -1.23886 -0.31338 -0.92548 :VZERX:v0,v0c,v0x -1.85490 -0.95746 -0.89744 v5,v5c,v5x -1.85490 -0.95746 -0.89744 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5261 E(BOTTOM)= -3.821 E(TOP)= -3.232 2 3 184 LOCAL ORBITAL :E1_0001: E( 1)= -1.7883 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 177 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6845 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 188 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3676 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 190 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 98 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6029 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 197 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6027 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 190 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4704787 -3.4701560 -3.4698615 -3.4695557 -1.7498939 :EIG00006: -1.7495700 -1.7451943 -1.7448293 -1.7351310 -1.7345049 :EIG00011: -1.7310625 -1.7298982 -1.7184723 -1.7163080 -1.7151516 :EIG00016: -1.7130617 -1.6525461 -1.6464442 -1.6448678 -1.6418192 :EIG00021: -0.7226901 -0.6788665 -0.6740953 -0.6599436 -0.6574754 :EIG00026: -0.6527667 -0.6371980 -0.6343767 -0.6216616 -0.6183867 :EIG00031: -0.6046024 -0.6035670 -0.4583781 -0.4568691 -0.4539182 :EIG00036: -0.4505994 -0.4389752 -0.4321096 -0.4300124 -0.4276972 :EIG00041: -0.4252023 -0.3977789 -0.3785420 -0.3763953 0.2629985 :EIG00046: 0.2642040 0.2754220 0.2873107 0.3230495 0.3235093 :EIG00051: 0.3272338 0.3514904 0.3533268 0.3572106 0.3617325 :EIG00056: 0.3641112 0.3746155 0.3795719 0.3857930 0.3904385 :EIG00061: 0.3947313 0.3984234 0.4062259 0.4250819 0.4458468 :EIG00066: 0.4498058 0.4534500 0.4666646 0.4709786 0.4742995 :EIG00071: 0.4909280 0.5030851 0.5072969 0.5106205 0.5161893 :EIG00076: 0.5205400 0.5321810 0.5423854 0.5466437 0.5505797 :EIG00081: 0.7715191 0.7747744 0.7814634 0.7978976 0.8550044 :EIG00086: 0.8657884 0.8792210 0.8833169 0.8909482 0.8922241 :EIG00091: 0.8949526 0.8960910 0.9012349 0.9030127 0.9047836 :EIG00096: 0.9106475 0.9123043 0.9151837 0.9175401 0.9203718 :EIG00101: 0.9205477 0.9225667 0.9237102 0.9251385 0.9261279 :EIG00106: 0.9294302 0.9318254 0.9320059 0.9339502 0.9349231 :EIG00111: 0.9354504 0.9364740 0.9379695 0.9408676 0.9416072 :EIG00116: 0.9426175 0.9442185 0.9464188 0.9485574 0.9564919 :EIG00121: 0.9574187 0.9702818 0.9789054 0.9807651 0.9870799 :EIG00126: 0.9972593 0.9981009 1.0031051 1.0146258 1.0241134 :EIG00131: 1.0616720 1.0708298 1.0829628 1.0833952 1.0885116 :EIG00136: 1.0958740 1.1122364 1.1206166 1.1399079 1.1684149 :EIG00141: 1.1742150 1.1861883 1.1873539 1.1909222 1.1980425 :EIG00146: 1.2018542 1.2135066 1.2180168 1.2203998 1.3607393 :EIG00151: 1.4332304 1.4347152 1.4931363 1.5252433 1.5649146 :EIG00156: 1.6579286 1.6636183 1.6924599 1.6977475 1.6988453 :EIG00161: 1.7074779 1.7127675 1.7272895 1.7561143 1.7776632 :EIG00166: 1.7823841 1.7871498 1.7910875 1.8017553 1.8268234 :EIG00171: 1.8413755 1.8625354 1.8735286 1.8864285 1.9159194 :EIG00176: 1.9335836 1.9502160 1.9566736 1.9667705 1.9919089 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.540558 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9457 1.4780 0.0375 1.9805 1.9821 1.9831 0.2479 0.2805 0.4869 0.2910 0.1717 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4389 5.7790 -1.7152 0.0502 -0.5980 0.0056 -0.5886 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: 0.0853 0.3587 0.1667 0.3691 1.4278 0.6190 0.0319 0.3991 QXX QXY QYY QZZ UP TO R :VZZ001: -2.00587 1.68481 -0.98041 2.98628 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691599 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2206 0.3680 0.1681 1.7425 1.7391 1.7390 0.0639 0.0805 0.0676 0.0756 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6388 4.9430 -0.4497 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4495 0.2775 0.4553 0.3538 0.4334 0.1633 0.4660 QXX QXY QYY QZZ UP TO R :VZZ002: -3.45354 -9.59141 1.71074 1.74281 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732853 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0054 0.0169 0.0041 1.3393 1.3301 1.3359 0.0051 0.0024 0.0015 0.0028 0.0051 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: 1.6910 -0.6244 0.0428 -0.8100 0.0065 -1.2716 0.0018 -1.5279 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: 0.0141 0.3964 3.9626 0.4079 0.0104 0.6028 0.0023 0.5735 QXX QXY QYY QZZ UP TO R :VZZ003: -0.54639 0.06668 -0.04061 0.58700 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.728898 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0034 0.0159 0.0039 1.3361 1.3354 1.3319 0.0031 0.0026 0.0028 0.0041 0.0033 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: 1.6903 -0.6248 0.0398 -0.8226 0.0061 -1.2963 0.0017 -1.5549 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: 0.0142 0.3927 3.9637 0.4098 0.0098 0.5943 0.0021 0.5615 QXX QXY QYY QZZ UP TO R :VZZ004: 0.03590 -0.45577 -0.40539 0.36949 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.052931 :SUM : SUM OF EIGENVALUES = -75.091751854 :XSUM : SUM OF EIGENVALUES = -107.143831155 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24240841619 Phidc= 5.37827140924 Eimp-TrlogGimp= 2.2819693418 Tr(Sigma*G)/2-Phidc= -4.13586299305 = 8.73475575577 sum_i Sigma_oo(i)*n(i)/2= 4.42786498299 *n/2= 4.69778871479 :EORB -1.21592139946 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638874127 Ry :2S 001: 2S -38.328087944 Ry :2PP001: 2P* -31.796418640 Ry :2P 001: 2P -31.372350663 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 5.518343656 1.419319225 -5.332696283 0.000000000 :1S 002: 1S -2844.609211666 Ry :2S 002: 2S -451.594057186 Ry :2PP002: 2P* -425.808315665 Ry :2P 002: 2P -395.442985433 Ry :3S 002: 3S -95.598365213 Ry :3PP002: 3P* -84.732429422 Ry :3P 002: 3P -78.813912541 Ry :3DD002: 3D* -59.792210347 Ry :3D 002: 3D -58.526039866 Ry :4S 002: 4S -18.303407423 Ry :4PP002: 4P* -14.306558817 Ry :4P 002: 4P -13.048741230 Ry :4DD002: 4D* -6.500211225 Ry :4D 002: 4D -6.282072476 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.045662183 11.034264736 24.692364095 0.000000000 :1S 003: 1S -36.454223098 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.294239324 5.835854669 7.480837793 -15.641581078 :1S 004: 1S -36.455616599 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838173 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.611454 0.000000 8473.910528 8571.521983 :RTO002: 2 491.090289 0.000000 537553.501235 538044.591524 :RTO003: 3 14.975664 0.000000 304.059870 319.035535 :RTO004: 4 14.969370 0.000000 304.061266 319.030635 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3621428 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5405581 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899804 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7328526 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7288977 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.04689 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3195895 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5403629 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6895731 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7325798 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7287934 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005026 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007881 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002384 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004122 :DIS : CHARGE DISTANCE ( 0.0007881 for atom 2 spin 1) 0.0004707 :BIG check (qbig,qrms,qtot) 0.263D-03 0.356D-03 0.471D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.914607054930748E-009 20 :PLANE: INTERSTITIAL TOTAL 55.62262 DISTAN 0.157D-02 % :CHARG: CLM CHARGE TOTAL 1.27514 DISTAN 0.952D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.240D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 66 :INFO : Bounds 0.248D+00 0.200D+00 0.154D+00 0.154D+00 :DIRM : MEMORY 8/8 RESCALE 2.399 RED 0.522 PRED 0.643 NEXT 0.650 :INFO : DMIXM and Projections 0.154D+00 0.650D+00 :DIRP : |BROYD|= 0.564D-02 |PRATT|= 0.660D-03 ANGLE= 54.0 DEGREES :DIRB : |BROYD|= 0.125D-01 |PRATT|= 0.164D-02 ANGLE= 62.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.154 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3201030 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5401596 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6896350 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7325654 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7288071 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.75165360 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1.659 -1.349 -0.966 0.000 partial forces :FOR003: 3.ATOM 29.967 -29.187 -6.793 0.000 partial forces :FOR004: 4.ATOM 28.076 -11.521 -18.799 17.382 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.966 0.000 -1.349 partial forces :FCA003: 3.ATOM -6.793 0.000 -29.187 partial forces :FCA004: 4.ATOM -11.521 -18.799 17.382 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 -0.965551597 0.000000000 -1.349051634 partial forces :FGL003: 3.ATOM -6.792658841 0.000000000 -29.186760881 partial forces :FGL004: 4.ATOM -11.521295306 -18.798524162 17.381522076 partial forces ------- LaTiO3.scf0 -------- --------- :ITE089: 89. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23798E+00 :EFG001: EFG = -3.25863 *10**21 V / m**2 V20 TOT/SRF= 2.59045 0.06259 V22 TOT/SRF= -0.47829 -0.01825 V22M TOT/SRF= 1.69286 0.01904 V21 TOT/SRF= -0.19822 -0.00039 V21M TOT/SRF= -0.00327 -0.00527 -1.97389 1.69286 -0.19822 -3.25863 0.00000 0.00000 1.69286 -1.01730 -0.00327 0.00000 0.25808 0.00000 -0.19822 -0.00327 2.99120 0.00000 0.00000 3.00055 MAIN DIRECTIONS OF THE EFG 1.0000 0.7535 -0.0468 -0.7552 1.0000 -0.0205 0.0313 0.0558 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.1 :ETA001: ASYMM. ETA = 0.84160 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25922E+00 :EFG002: EFG = -10.81626 *10**21 V / m**2 V20 TOT/SRF= 1.51213 0.00507 V22 TOT/SRF= -2.57883 -0.00698 V22M TOT/SRF= -9.60299 -0.03066 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.45186 -9.60299 0.00000 -10.81626 0.00000 0.00000 -9.60299 1.70580 0.00000 0.00000 9.07019 0.00000 0.00000 0.00000 1.74606 0.00000 0.00000 1.74606 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7669 0.0000 0.7669 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.67714 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71624E+00 :EFG003: EFG = 1.40341 *10**21 V / m**2 V20 TOT/SRF= 1.21539 0.64636 V22 TOT/SRF= -0.13339 0.10707 V22M TOT/SRF= 0.13915 0.06190 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83509 0.13915 0.00000 -0.89446 0.00000 0.00000 0.13915 -0.56832 0.00000 0.00000 -0.50895 0.00000 0.00000 0.00000 1.40341 0.00000 0.00000 1.40341 MAIN DIRECTIONS OF THE EFG 1.0000 0.4266 0.0000 -0.4266 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.1 :ETA003: ASYMM. ETA = 0.27470 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71772E+00 :EFG004: EFG = -1.49797 *10**21 V / m**2 V20 TOT/SRF= 0.48844 0.15643 V22 TOT/SRF= 0.54946 0.29684 V22M TOT/SRF= -0.38351 0.05892 V21 TOT/SRF= 0.90436 0.55324 V21M TOT/SRF= 0.76913 -0.02772 0.26745 -0.38351 0.90436 1.39246 0.00000 0.00000 -0.38351 -0.83146 0.76913 0.00000 0.10551 0.00000 0.90436 0.76913 0.56401 0.00000 0.00000 -1.49797 MAIN DIRECTIONS OF THE EFG 0.7288 1.0000 0.5266 0.2202 -0.8534 1.0000 1.0000 -0.5410 -0.6040 :ANG004: ANGLE WITH OLD X-AXIS = 57.2 :ETA004: ASYMM. ETA = 0.85913 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 20.394533958 -6.768736323 19.238534871 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 51.201446818 -40.246825409 -31.650927328 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 46.377155433 -17.286665609 -26.789368575 33.679986186 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1727809E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1727809E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5089991E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5089991E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9045621E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9045621E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8229244E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8229244E-03 :DEN : DENSITY INTEGRAL = -29861.90450204 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92193 -0.92193 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31361 -0.31361 :VZERO:v0,v0c,v0x -1.81655 -0.92193 -0.89462 v5,v5c,v5x -1.81655 -0.92193 -0.89462 :VZERY:v0,v0c,v0x -1.23909 -0.31361 -0.92549 v5,v5c,v5x -1.23909 -0.31361 -0.92549 :VZERX:v0,v0c,v0x -1.85493 -0.95750 -0.89743 v5,v5c,v5x -1.85493 -0.95750 -0.89743 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5262 E(BOTTOM)= -3.821 E(TOP)= -3.232 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= -1.7885 E(BOTTOM)= -2.230 E(TOP)= -1.347 1 2 177 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6844 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 189 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3675 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 191 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 98 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6028 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 194 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6028 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 194 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4706478 -3.4703253 -3.4700306 -3.4697250 -1.7500949 :EIG00006: -1.7497722 -1.7453911 -1.7450312 -1.7352291 -1.7346621 :EIG00011: -1.7312625 -1.7300484 -1.7185816 -1.7163723 -1.7153141 :EIG00016: -1.7131761 -1.6524352 -1.6463353 -1.6447559 -1.6417072 :EIG00021: -0.7226987 -0.6788369 -0.6740443 -0.6598933 -0.6573885 :EIG00026: -0.6527254 -0.6372184 -0.6343733 -0.6216449 -0.6183216 :EIG00031: -0.6046035 -0.6035269 -0.4583055 -0.4567687 -0.4538190 :EIG00036: -0.4504914 -0.4388845 -0.4320191 -0.4299269 -0.4275947 :EIG00041: -0.4250975 -0.3976965 -0.3784714 -0.3763274 0.2629944 :EIG00046: 0.2641818 0.2753845 0.2873940 0.3229452 0.3235484 :EIG00051: 0.3271405 0.3515043 0.3533217 0.3571909 0.3617327 :EIG00056: 0.3641288 0.3746717 0.3795852 0.3857904 0.3904658 :EIG00061: 0.3947938 0.3984296 0.4062293 0.4251777 0.4459213 :EIG00066: 0.4498944 0.4535100 0.4667056 0.4710938 0.4743199 :EIG00071: 0.4909956 0.5031295 0.5073594 0.5105918 0.5161456 :EIG00076: 0.5205061 0.5321940 0.5423973 0.5466824 0.5505789 :EIG00081: 0.7714758 0.7747247 0.7813332 0.7977837 0.8549833 :EIG00086: 0.8657450 0.8792321 0.8833038 0.8910530 0.8922168 :EIG00091: 0.8950005 0.8961151 0.9013397 0.9030230 0.9049096 :EIG00096: 0.9107642 0.9124074 0.9153231 0.9176771 0.9205076 :EIG00101: 0.9206885 0.9226909 0.9238274 0.9252323 0.9262537 :EIG00106: 0.9295538 0.9319510 0.9321270 0.9339984 0.9350610 :EIG00111: 0.9355701 0.9365800 0.9380953 0.9409677 0.9417243 :EIG00116: 0.9427307 0.9443515 0.9465302 0.9485957 0.9564889 :EIG00121: 0.9574943 0.9703468 0.9788709 0.9806422 0.9870294 :EIG00126: 0.9972465 0.9981641 1.0031232 1.0146447 1.0241990 :EIG00131: 1.0617437 1.0709111 1.0830418 1.0834042 1.0885597 :EIG00136: 1.0959308 1.1122672 1.1206540 1.1399358 1.1684937 :EIG00141: 1.1743080 1.1860715 1.1873603 1.1907341 1.1980453 :EIG00146: 1.2018966 1.2135733 1.2180721 1.2204723 1.3607855 :EIG00151: 1.4333152 1.4347832 1.4931949 1.5252889 1.5649676 :EIG00156: 1.6580070 1.6636473 1.6924995 1.6977838 1.6988914 :EIG00161: 1.7075378 1.7128040 1.7273469 1.7561562 1.7776873 :EIG00166: 1.7824399 1.7871889 1.7911457 1.8017887 1.8268531 :EIG00171: 1.8413908 1.8625982 1.8735969 1.8864865 1.9159618 :EIG00176: 1.9336325 1.9502616 1.9567191 1.9667986 1.9919253 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541030 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9457 1.4785 0.0375 1.9805 1.9821 1.9831 0.2480 0.2806 0.4870 0.2911 0.1717 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4390 5.7790 -1.7154 0.0502 -0.5980 0.0056 -0.5886 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: 0.0853 0.3586 0.1667 0.3691 1.4282 0.6190 0.0319 0.3990 QXX QXY QYY QZZ UP TO R :VZZ001: -2.01557 1.67649 -0.97178 2.98735 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691367 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9270 5.2205 0.3680 0.1680 1.7425 1.7391 1.7390 0.0639 0.0805 0.0675 0.0756 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6387 4.9430 -0.4496 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4496 0.2776 0.4553 0.3538 0.4334 0.1632 0.4660 QXX QXY QYY QZZ UP TO R :VZZ002: -3.45355 -9.58970 1.70415 1.74940 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732701 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7052 4.0052 0.0169 0.0041 1.3393 1.3301 1.3359 0.0051 0.0024 0.0015 0.0028 0.0051 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: 1.6910 -0.6243 0.0428 -0.8099 0.0065 -1.2715 0.0018 -1.5279 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: 0.0141 0.3964 3.9624 0.4080 0.0104 0.6028 0.0023 0.5735 QXX QXY QYY QZZ UP TO R :VZZ003: -0.54629 0.06660 -0.04144 0.58773 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729025 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0035 0.0159 0.0039 1.3362 1.3355 1.3319 0.0031 0.0026 0.0028 0.0041 0.0033 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: 1.6903 -0.6248 0.0398 -0.8224 0.0061 -1.2964 0.0017 -1.5551 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: 0.0142 0.3926 3.9638 0.4098 0.0098 0.5943 0.0021 0.5615 QXX QXY QYY QZZ UP TO R :VZZ004: 0.03673 -0.45608 -0.40824 0.37151 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.053811 :SUM : SUM OF EIGENVALUES = -75.091252978 :XSUM : SUM OF EIGENVALUES = -107.143099324 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24240841619 Phidc= 5.37827140924 Eimp-TrlogGimp= 2.2819693418 Tr(Sigma*G)/2-Phidc= -4.13586299305 = 8.73475575577 sum_i Sigma_oo(i)*n(i)/2= 4.42786498299 *n/2= 4.69778871479 :EORB -1.21592139946 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.639258691 Ry :2S 001: 2S -38.328398346 Ry :2PP001: 2P* -31.796739865 Ry :2P 001: 2P -31.372671134 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 19.443651889 5.016839065 -18.785284789 0.000000000 :1S 002: 1S -2844.608857370 Ry :2S 002: 2S -451.593730522 Ry :2PP002: 2P* -425.807983350 Ry :2P 002: 2P -395.442655108 Ry :3S 002: 3S -95.598091857 Ry :3PP002: 3P* -84.732153012 Ry :3P 002: 3P -78.813639671 Ry :3DD002: 3D* -59.791929052 Ry :3D 002: 3D -58.525759691 Ry :4S 002: 4S -18.303226481 Ry :4PP002: 4P* -14.306379887 Ry :4P 002: 4P -13.048565881 Ry :4DD002: 4D* -6.500041380 Ry :4D 002: 4D -6.281903691 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.130749349 11.377308923 24.629949287 0.000000000 :1S 003: 1S -36.454114117 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.758927156 5.899471992 7.786896109 -16.014300711 :1S 004: 1S -36.455752251 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838165 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.613013 0.000000 8473.911686 8571.524699 :RTO002: 2 491.076698 0.000000 537553.485039 538044.561737 :RTO003: 3 14.975884 0.000000 304.059909 319.035794 :RTO004: 4 14.969500 0.000000 304.061435 319.030935 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3615125 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5410304 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6897483 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327013 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7290248 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.04763 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3201030 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5401596 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6896350 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7325654 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7288071 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007844 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002926 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001484 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001939 :DIS : CHARGE DISTANCE ( 0.0007844 for atom 1 spin 1) 0.0003226 :BIG check (qbig,qrms,qtot) 0.261D-03 0.283D-03 0.323D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.722604525639087E-009 20 :PLANE: INTERSTITIAL TOTAL 55.63061 DISTAN 0.188D-02 % :CHARG: CLM CHARGE TOTAL 1.27514 DISTAN 0.124D-01 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.240D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 67 :INFO : Bounds 0.120D+00 0.200D+00 0.609D+00 0.120D+00 :DIRM : MEMORY 8/8 RESCALE 2.401 RED 1.281 PRED 0.650 NEXT 0.164 :INFO : DMIXM and Projections 0.120D+00 0.164D+00 :DIRP : |BROYD|= 0.654D-02 |PRATT|= 0.614D-03 ANGLE= 14.6 DEGREES :DIRB : |BROYD|= 0.160D-01 |PRATT|= 0.164D-02 ANGLE= 20.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.120 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3143737 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5406899 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6898508 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7328690 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7289984 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.75113720 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1.810 -1.752 0.453 0.000 partial forces :FOR003: 3.ATOM 29.711 -28.870 -7.021 0.000 partial forces :FOR004: 4.ATOM 28.334 -11.387 -19.002 17.666 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.453 0.000 -1.752 partial forces :FCA003: 3.ATOM -7.021 0.000 -28.870 partial forces :FCA004: 4.ATOM -11.387 -19.002 17.666 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 0.453250082 0.000000000 -1.751897258 partial forces :FGL003: 3.ATOM -7.020978041 0.000000000 -28.869516486 partial forces :FGL004: 4.ATOM -11.387193617 -19.002472466 17.665685475 partial forces ------- LaTiO3.scf0 -------- --------- :ITE090: 90. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23799E+00 :EFG001: EFG = -3.23870 *10**21 V / m**2 V20 TOT/SRF= 2.59165 0.06254 V22 TOT/SRF= -0.52754 -0.01933 V22M TOT/SRF= 1.65327 0.01808 V21 TOT/SRF= -0.22679 -0.00098 V21M TOT/SRF= 0.04391 -0.00422 -2.02383 1.65327 -0.22679 -3.23870 0.00000 0.00000 1.65327 -0.96875 0.04391 0.00000 0.23562 0.00000 -0.22679 0.04391 2.99258 0.00000 0.00000 3.00308 MAIN DIRECTIONS OF THE EFG 1.0000 0.7273 -0.0481 -0.7291 1.0000 -0.0089 0.0415 0.0439 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 36.1 :ETA001: ASYMM. ETA = 0.85450 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25910E+00 :EFG002: EFG = -10.82029 *10**21 V / m**2 V20 TOT/SRF= 1.50909 0.00499 V22 TOT/SRF= -2.58324 -0.00693 V22M TOT/SRF= -9.60780 -0.03067 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.45451 -9.60780 0.00000 -10.82029 0.00000 0.00000 -9.60780 1.71196 0.00000 0.00000 9.07774 0.00000 0.00000 0.00000 1.74255 0.00000 0.00000 1.74255 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7666 0.0000 0.7666 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.67791 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71601E+00 :EFG003: EFG = 1.42207 *10**21 V / m**2 V20 TOT/SRF= 1.23155 0.64676 V22 TOT/SRF= -0.13061 0.10718 V22M TOT/SRF= 0.13676 0.06183 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84165 0.13676 0.00000 -0.90014 0.00000 0.00000 0.13676 -0.58043 0.00000 0.00000 -0.52193 0.00000 0.00000 0.00000 1.42207 0.00000 0.00000 1.42207 MAIN DIRECTIONS OF THE EFG 1.0000 0.4277 0.0000 -0.4277 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.2 :ETA003: ASYMM. ETA = 0.26596 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71774E+00 :EFG004: EFG = -1.50943 *10**21 V / m**2 V20 TOT/SRF= 0.49263 0.15604 V22 TOT/SRF= 0.55057 0.29656 V22M TOT/SRF= -0.38639 0.05891 V21 TOT/SRF= 0.92153 0.55304 V21M TOT/SRF= 0.77136 -0.02760 0.26615 -0.38639 0.92153 1.41086 0.00000 0.00000 -0.38639 -0.83499 0.77136 0.00000 0.09858 0.00000 0.92153 0.77136 0.56883 0.00000 0.00000 -1.50943 MAIN DIRECTIONS OF THE EFG 0.7316 1.0000 0.5329 0.2176 -0.8632 1.0000 1.0000 -0.5438 -0.6074 :ANG004: ANGLE WITH OLD X-AXIS = 57.2 :ETA004: ASYMM. ETA = 0.86938 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 16.324470224 -5.806582140 15.256865076 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.578420569 -39.798330790 -31.213290335 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 46.120166599 -17.080052055 -26.636124208 33.553814628 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1727299E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1727299E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5089210E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5089210E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9002657E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9002657E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8215431E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8215431E-03 :DEN : DENSITY INTEGRAL = -29861.90443065 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92178 -0.92178 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31328 -0.31328 :VZERO:v0,v0c,v0x -1.81635 -0.92178 -0.89458 v5,v5c,v5x -1.81635 -0.92178 -0.89458 :VZERY:v0,v0c,v0x -1.23879 -0.31328 -0.92551 v5,v5c,v5x -1.23879 -0.31328 -0.92551 :VZERX:v0,v0c,v0x -1.85480 -0.95743 -0.89737 v5,v5c,v5x -1.85480 -0.95743 -0.89737 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5260 E(BOTTOM)= -3.821 E(TOP)= -3.231 2 3 183 LOCAL ORBITAL :E1_0001: E( 1)= -1.7883 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 182 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6845 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 180 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3676 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 193 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 104 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6029 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 190 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6027 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 194 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4703883 -3.4700656 -3.4697711 -3.4694652 -1.7498232 :EIG00006: -1.7494977 -1.7451317 -1.7447591 -1.7350469 -1.7343670 :EIG00011: -1.7308942 -1.7297726 -1.7184352 -1.7163085 -1.7150672 :EIG00016: -1.7130206 -1.6525237 -1.6464221 -1.6448447 -1.6417957 :EIG00021: -0.7226882 -0.6788673 -0.6740995 -0.6599447 -0.6574808 :EIG00026: -0.6527656 -0.6371922 -0.6343709 -0.6216573 -0.6183853 :EIG00031: -0.6045956 -0.6035605 -0.4583743 -0.4568575 -0.4539119 :EIG00036: -0.4505843 -0.4389675 -0.4321125 -0.4300132 -0.4276952 :EIG00041: -0.4251916 -0.3977605 -0.3785397 -0.3763917 0.2629854 :EIG00046: 0.2642073 0.2754212 0.2872640 0.3230796 0.3234733 :EIG00051: 0.3272544 0.3514810 0.3533190 0.3572103 0.3617474 :EIG00056: 0.3641169 0.3746219 0.3795677 0.3857932 0.3904430 :EIG00061: 0.3947041 0.3984338 0.4062184 0.4250886 0.4458486 :EIG00066: 0.4497780 0.4534513 0.4666688 0.4709821 0.4742925 :EIG00071: 0.4909342 0.5030859 0.5073026 0.5106228 0.5161898 :EIG00076: 0.5205423 0.5321941 0.5423968 0.5466259 0.5505728 :EIG00081: 0.7715386 0.7747874 0.7815731 0.7980086 0.8550429 :EIG00086: 0.8658851 0.8792575 0.8833442 0.8909901 0.8922687 :EIG00091: 0.8949816 0.8961681 0.9012870 0.9030968 0.9048471 :EIG00096: 0.9107051 0.9123477 0.9152499 0.9176047 0.9204341 :EIG00101: 0.9206097 0.9226180 0.9237575 0.9251698 0.9261914 :EIG00106: 0.9294978 0.9318938 0.9320628 0.9340327 0.9349942 :EIG00111: 0.9355209 0.9365344 0.9380313 0.9409235 0.9416642 :EIG00116: 0.9426785 0.9442910 0.9464769 0.9486097 0.9565742 :EIG00121: 0.9574532 0.9703243 0.9789523 0.9808497 0.9871150 :EIG00126: 0.9972857 0.9981195 1.0031104 1.0146315 1.0241107 :EIG00131: 1.0616776 1.0708258 1.0829613 1.0833957 1.0884803 :EIG00136: 1.0958694 1.1122560 1.1206223 1.1399418 1.1684127 :EIG00141: 1.1742083 1.1862500 1.1873715 1.1910385 1.1980579 :EIG00146: 1.2018579 1.2135059 1.2180191 1.2203966 1.3607361 :EIG00151: 1.4332467 1.4347122 1.4931460 1.5252382 1.5649180 :EIG00156: 1.6579214 1.6636211 1.6924746 1.6977469 1.6988485 :EIG00161: 1.7074952 1.7127736 1.7272741 1.7561478 1.7776806 :EIG00166: 1.7823613 1.7871426 1.7911106 1.8017566 1.8268058 :EIG00171: 1.8414084 1.8625528 1.8735459 1.8864397 1.9159139 :EIG00176: 1.9335659 1.9502198 1.9566624 1.9667478 1.9919167 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.540078 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9455 1.4777 0.0375 1.9804 1.9821 1.9830 0.2479 0.2805 0.4868 0.2909 0.1717 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4388 5.7788 -1.7151 0.0502 -0.5980 0.0056 -0.5887 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: 0.0853 0.3590 0.1667 0.3691 1.4275 0.6190 0.0319 0.3991 QXX QXY QYY QZZ UP TO R :VZZ001: -1.99956 1.69252 -0.98572 2.98528 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691467 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3681 0.1681 1.7425 1.7390 1.7390 0.0639 0.0805 0.0676 0.0756 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6388 4.9429 -0.4497 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4496 0.2775 0.4552 0.3539 0.4334 0.1633 0.4660 QXX QXY QYY QZZ UP TO R :VZZ002: -3.45305 -9.58946 1.70940 1.74365 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732744 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0053 0.0169 0.0041 1.3393 1.3300 1.3359 0.0051 0.0024 0.0015 0.0028 0.0051 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: 1.6910 -0.6245 0.0428 -0.8100 0.0065 -1.2716 0.0018 -1.5280 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: 0.0141 0.3964 3.9625 0.4079 0.0104 0.6028 0.0023 0.5734 QXX QXY QYY QZZ UP TO R :VZZ003: -0.54588 0.06703 -0.03897 0.58486 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.728943 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0035 0.0159 0.0039 1.3362 1.3354 1.3319 0.0031 0.0026 0.0028 0.0041 0.0033 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: 1.6903 -0.6248 0.0398 -0.8225 0.0061 -1.2963 0.0017 -1.5549 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: 0.0142 0.3928 3.9637 0.4098 0.0098 0.5943 0.0021 0.5615 QXX QXY QYY QZZ UP TO R :VZZ004: 0.03487 -0.45537 -0.40384 0.36898 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.051950 :SUM : SUM OF EIGENVALUES = -75.089471237 :XSUM : SUM OF EIGENVALUES = -107.140604122 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24240841619 Phidc= 5.37827140924 Eimp-TrlogGimp= 2.2819693418 Tr(Sigma*G)/2-Phidc= -4.13586299305 = 8.73475575577 sum_i Sigma_oo(i)*n(i)/2= 4.42786498299 *n/2= 4.69778871479 :EORB -1.21592139946 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.639017776 Ry :2S 001: 2S -38.328067027 Ry :2PP001: 2P* -31.796418641 Ry :2P 001: 2P -31.372349288 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 15.952445703 4.347047748 -15.348736097 0.000000000 :1S 002: 1S -2844.608993644 Ry :2S 002: 2S -451.593841671 Ry :2PP002: 2P* -425.808099818 Ry :2P 002: 2P -395.442769688 Ry :3S 002: 3S -95.598164528 Ry :3PP002: 3P* -84.732227364 Ry :3P 002: 3P -78.813712654 Ry :3DD002: 3D* -59.792006228 Ry :3D 002: 3D -58.525836293 Ry :4S 002: 4S -18.303292998 Ry :4PP002: 4P* -14.306446786 Ry :4P 002: 4P -13.048633079 Ry :4DD002: 4D* -6.500109483 Ry :4D 002: 4D -6.281971932 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.112597770 11.434737509 24.583322313 0.000000000 :1S 003: 1S -36.454177013 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.836851103 5.902220068 7.843029141 -16.077240174 :1S 004: 1S -36.455742647 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838161 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.610492 0.000000 8473.912713 8571.523205 :RTO002: 2 491.075579 0.000000 537553.491283 538044.566862 :RTO003: 3 14.975258 0.000000 304.059929 319.035187 :RTO004: 4 14.969376 0.000000 304.061531 319.030907 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3626151 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5400781 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6898482 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327441 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7289431 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.04484 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3143737 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5406899 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6898508 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7328690 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7289984 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005521 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000952 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002048 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000633 :DIS : CHARGE DISTANCE ( 0.0005521 for atom 1 spin 1) 0.0001957 :BIG check (qbig,qrms,qtot) 0.184D-03 0.191D-03 0.196D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.376986626026112E-009 20 :PLANE: INTERSTITIAL TOTAL 55.62177 DISTAN 0.133D-02 % :CHARG: CLM CHARGE TOTAL 1.27514 DISTAN 0.626D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.235D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 68 :INFO : Bounds 0.223D+00 0.200D+00 0.334D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.354 RED 0.539 PRED 0.164 NEXT 0.299 :INFO : DMIXM and Projections 0.200D+00 0.299D+00 :DIRP : |BROYD|= 0.102D-02 |PRATT|= 0.714D-03 ANGLE= 16.3 DEGREES :DIRB : |BROYD|= 0.212D-02 |PRATT|= 0.147D-02 ANGLE= 24.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3152216 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5405879 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6898232 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7328177 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7289829 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.75236789 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1.462 -1.460 -0.092 0.000 partial forces :FOR003: 3.ATOM 29.128 -28.364 -6.630 0.000 partial forces :FOR004: 4.ATOM 27.992 -11.178 -18.793 17.477 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.092 0.000 -1.460 partial forces :FCA003: 3.ATOM -6.630 0.000 -28.364 partial forces :FCA004: 4.ATOM -11.178 -18.793 17.477 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 -0.091871021 0.000000000 -1.459534392 partial forces :FGL003: 3.ATOM -6.629968022 0.000000000 -28.363593281 partial forces :FGL004: 4.ATOM -11.177831987 -18.793095067 17.476574454 partial forces ------- LaTiO3.scf0 -------- --------- :ITE091: 91. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23798E+00 :EFG001: EFG = -3.24279 *10**21 V / m**2 V20 TOT/SRF= 2.59314 0.06255 V22 TOT/SRF= -0.52337 -0.01923 V22M TOT/SRF= 1.65832 0.01822 V21 TOT/SRF= -0.22413 -0.00092 V21M TOT/SRF= 0.03961 -0.00433 -2.02052 1.65832 -0.22413 -3.24279 0.00000 0.00000 1.65832 -0.97378 0.03961 0.00000 0.23815 0.00000 -0.22413 0.03961 2.99430 0.00000 0.00000 3.00464 MAIN DIRECTIONS OF THE EFG 1.0000 0.7297 -0.0479 -0.7316 1.0000 -0.0100 0.0406 0.0450 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 36.2 :ETA001: ASYMM. ETA = 0.85312 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25912E+00 :EFG002: EFG = -10.82080 *10**21 V / m**2 V20 TOT/SRF= 1.51034 0.00500 V22 TOT/SRF= -2.58308 -0.00693 V22M TOT/SRF= -9.60762 -0.03067 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.45508 -9.60762 0.00000 -10.82080 0.00000 0.00000 -9.60762 1.71108 0.00000 0.00000 9.07680 0.00000 0.00000 0.00000 1.74399 0.00000 0.00000 1.74399 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7667 0.0000 0.7667 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.67766 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71604E+00 :EFG003: EFG = 1.42204 *10**21 V / m**2 V20 TOT/SRF= 1.23152 0.64674 V22 TOT/SRF= -0.13069 0.10718 V22M TOT/SRF= 0.13703 0.06182 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84171 0.13703 0.00000 -0.90038 0.00000 0.00000 0.13703 -0.58033 0.00000 0.00000 -0.52166 0.00000 0.00000 0.00000 1.42204 0.00000 0.00000 1.42204 MAIN DIRECTIONS OF THE EFG 1.0000 0.4281 0.0000 -0.4281 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.2 :ETA003: ASYMM. ETA = 0.26633 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71775E+00 :EFG004: EFG = -1.50929 *10**21 V / m**2 V20 TOT/SRF= 0.49304 0.15607 V22 TOT/SRF= 0.55129 0.29660 V22M TOT/SRF= -0.38597 0.05892 V21 TOT/SRF= 0.92146 0.55308 V21M TOT/SRF= 0.77104 -0.02764 0.26663 -0.38597 0.92146 1.41123 0.00000 0.00000 -0.38597 -0.83595 0.77104 0.00000 0.09807 0.00000 0.92146 0.77104 0.56931 0.00000 0.00000 -1.50929 MAIN DIRECTIONS OF THE EFG 0.7317 1.0000 0.5322 0.2174 -0.8625 1.0000 1.0000 -0.5442 -0.6069 :ANG004: ANGLE WITH OLD X-AXIS = 57.1 :ETA004: ASYMM. ETA = 0.87005 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 15.186985323 -5.510544453 14.151975941 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.533854555 -39.781598570 -31.162395149 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 46.024037910 -17.063904064 -26.561807568 33.488888043 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1727400E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1727400E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5089212E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5089212E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9005261E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9005261E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8214735E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8214735E-03 :DEN : DENSITY INTEGRAL = -29861.90242154 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92180 -0.92180 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31332 -0.31332 :VZERO:v0,v0c,v0x -1.81639 -0.92180 -0.89458 v5,v5c,v5x -1.81639 -0.92180 -0.89458 :VZERY:v0,v0c,v0x -1.23883 -0.31332 -0.92551 v5,v5c,v5x -1.23883 -0.31332 -0.92551 :VZERX:v0,v0c,v0x -1.85484 -0.95746 -0.89738 v5,v5c,v5x -1.85484 -0.95746 -0.89738 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5261 E(BOTTOM)= -3.821 E(TOP)= -3.231 2 3 180 LOCAL ORBITAL :E1_0001: E( 1)= -1.7883 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 179 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6844 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 182 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3676 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 192 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 97 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6029 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 190 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6027 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 196 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4704512 -3.4701285 -3.4698340 -3.4695282 -1.7498866 :EIG00006: -1.7495615 -1.7451943 -1.7448230 -1.7351000 -1.7344333 :EIG00011: -1.7309686 -1.7298370 -1.7184775 -1.7163420 -1.7151207 :EIG00016: -1.7130642 -1.6525058 -1.6464054 -1.6448267 -1.6417778 :EIG00021: -0.7226819 -0.6788636 -0.6740945 -0.6599394 -0.6574759 :EIG00026: -0.6527604 -0.6371886 -0.6343685 -0.6216554 -0.6183839 :EIG00031: -0.6045949 -0.6035603 -0.4583576 -0.4568400 -0.4538934 :EIG00036: -0.4505659 -0.4389494 -0.4320951 -0.4299958 -0.4276781 :EIG00041: -0.4251758 -0.3977464 -0.3785253 -0.3763773 0.2629848 :EIG00046: 0.2642108 0.2754181 0.2872664 0.3230621 0.3234693 :EIG00051: 0.3272387 0.3514864 0.3533231 0.3572120 0.3617494 :EIG00056: 0.3641198 0.3746255 0.3795697 0.3857991 0.3904454 :EIG00061: 0.3947101 0.3984348 0.4062228 0.4250899 0.4458526 :EIG00066: 0.4497782 0.4534554 0.4666739 0.4709849 0.4743001 :EIG00071: 0.4909388 0.5030915 0.5073066 0.5106246 0.5161892 :EIG00076: 0.5205451 0.5321964 0.5423974 0.5466295 0.5505732 :EIG00081: 0.7715189 0.7747646 0.7815315 0.7979648 0.8550192 :EIG00086: 0.8658584 0.8792488 0.8833252 0.8910016 0.8922543 :EIG00091: 0.8949780 0.8961604 0.9012969 0.9030848 0.9048613 :EIG00096: 0.9107180 0.9123586 0.9152644 0.9176204 0.9204490 :EIG00101: 0.9206255 0.9226337 0.9237720 0.9251744 0.9262050 :EIG00106: 0.9295097 0.9319073 0.9320776 0.9340301 0.9350084 :EIG00111: 0.9355318 0.9365415 0.9380461 0.9409339 0.9416758 :EIG00116: 0.9426897 0.9443034 0.9464874 0.9486046 0.9565584 :EIG00121: 0.9574620 0.9703226 0.9789354 0.9808105 0.9870881 :EIG00126: 0.9972723 0.9981291 1.0031107 1.0146191 1.0241265 :EIG00131: 1.0616897 1.0708421 1.0829739 1.0833813 1.0884898 :EIG00136: 1.0958801 1.1122568 1.1206253 1.1399401 1.1684289 :EIG00141: 1.1742277 1.1862207 1.1873688 1.1909871 1.1980433 :EIG00146: 1.2018570 1.2135192 1.2180308 1.2204117 1.3607458 :EIG00151: 1.4332579 1.4347239 1.4931565 1.5252504 1.5649299 :EIG00156: 1.6579346 1.6636317 1.6924787 1.6977537 1.6988561 :EIG00161: 1.7075017 1.7127809 1.7272887 1.7561491 1.7776804 :EIG00166: 1.7823736 1.7871474 1.7911174 1.8017587 1.8268133 :EIG00171: 1.8414107 1.8625591 1.8735527 1.8864454 1.9159234 :EIG00176: 1.9335773 1.9502289 1.9566739 1.9667606 1.9919215 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.540426 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9457 1.4779 0.0375 1.9805 1.9821 1.9830 0.2479 0.2805 0.4869 0.2909 0.1717 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4389 5.7789 -1.7152 0.0502 -0.5980 0.0056 -0.5887 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: 0.0853 0.3590 0.1667 0.3691 1.4277 0.6190 0.0319 0.3991 QXX QXY QYY QZZ UP TO R :VZZ001: -2.00171 1.69067 -0.98381 2.98552 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691453 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3680 0.1680 1.7425 1.7390 1.7390 0.0639 0.0805 0.0676 0.0756 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6387 4.9430 -0.4497 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4496 0.2775 0.4552 0.3538 0.4334 0.1633 0.4660 QXX QXY QYY QZZ UP TO R :VZZ002: -3.45306 -9.58970 1.70950 1.74356 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732794 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0053 0.0169 0.0041 1.3393 1.3301 1.3359 0.0051 0.0024 0.0015 0.0028 0.0051 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: 1.6910 -0.6245 0.0428 -0.8100 0.0065 -1.2716 0.0018 -1.5280 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: 0.0141 0.3964 3.9625 0.4079 0.0104 0.6028 0.0023 0.5734 QXX QXY QYY QZZ UP TO R :VZZ003: -0.54617 0.06693 -0.03964 0.58581 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.728926 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0035 0.0159 0.0039 1.3362 1.3354 1.3319 0.0031 0.0026 0.0028 0.0041 0.0033 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: 1.6903 -0.6248 0.0398 -0.8225 0.0061 -1.2963 0.0017 -1.5549 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: 0.0142 0.3928 3.9637 0.4098 0.0098 0.5943 0.0021 0.5614 QXX QXY QYY QZZ UP TO R :VZZ004: 0.03518 -0.45543 -0.40452 0.36934 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.052397 :SUM : SUM OF EIGENVALUES = -75.090331861 :XSUM : SUM OF EIGENVALUES = -107.141859138 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24240841619 Phidc= 5.37827140924 Eimp-TrlogGimp= 2.2819693418 Tr(Sigma*G)/2-Phidc= -4.13586299305 = 8.73475575577 sum_i Sigma_oo(i)*n(i)/2= 4.42786498299 *n/2= 4.69778871479 :EORB -1.21592139946 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.639115048 Ry :2S 001: 2S -38.328163795 Ry :2PP001: 2P* -31.796515858 Ry :2P 001: 2P -31.372446462 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 14.939890714 4.060688036 -14.377452738 0.000000000 :1S 002: 1S -2844.608972076 Ry :2S 002: 2S -451.593820351 Ry :2PP002: 2P* -425.808078394 Ry :2P 002: 2P -395.442748296 Ry :3S 002: 3S -95.598144703 Ry :3PP002: 3P* -84.732207448 Ry :3P 002: 3P -78.813692854 Ry :3DD002: 3D* -59.791986143 Ry :3D 002: 3D -58.525816244 Ry :4S 002: 4S -18.303276749 Ry :4PP002: 4P* -14.306430583 Ry :4P 002: 4P -13.048616988 Ry :4DD002: 4D* -6.500093401 Ry :4D 002: 4D -6.281955884 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.097182484 11.430689714 24.568203663 0.000000000 :1S 003: 1S -36.454219881 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.814947374 5.900644615 7.825711230 -16.060600286 :1S 004: 1S -36.455746072 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838161 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.611005 0.000000 8473.912769 8571.523773 :RTO002: 2 491.078326 0.000000 537553.490837 538044.569163 :RTO003: 3 14.975492 0.000000 304.059969 319.035461 :RTO004: 4 14.969267 0.000000 304.061535 319.030803 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3623416 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5404261 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6898351 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327942 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7289262 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.04597 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3152216 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5405879 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6898232 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7328177 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7289829 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001573 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000813 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000597 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000698 :DIS : CHARGE DISTANCE ( 0.0001573 for atom 1 spin 1) 0.0000876 :BIG check (qbig,qrms,qtot) 0.524D-04 0.668D-04 0.876D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.724295497872693E-010 20 :PLANE: INTERSTITIAL TOTAL 55.62399 DISTAN 0.694D-03 % :CHARG: CLM CHARGE TOTAL 1.27514 DISTAN 0.295D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.229D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 69 :INFO : Bounds 0.400D+00 0.200D+00 0.313D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.294 RED 0.483 PRED 0.299 NEXT 0.319 :INFO : DMIXM and Projections 0.200D+00 0.319D+00 :DIRP : |BROYD|= 0.144D-02 |PRATT|= 0.362D-03 ANGLE= 23.3 DEGREES :DIRB : |BROYD|= 0.338D-02 |PRATT|= 0.707D-03 ANGLE= 22.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3159391 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5405061 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6898115 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327816 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7289581 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.75204842 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1.467 -1.450 -0.225 0.000 partial forces :FOR003: 3.ATOM 29.108 -28.351 -6.594 0.000 partial forces :FOR004: 4.ATOM 27.918 -11.163 -18.736 17.428 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.225 0.000 -1.450 partial forces :FCA003: 3.ATOM -6.594 0.000 -28.351 partial forces :FCA004: 4.ATOM -11.163 -18.736 17.428 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -0.225476797 0.000000000 -1.449856417 partial forces :FGL003: 3.ATOM -6.594191486 0.000000000 -28.350908856 partial forces :FGL004: 4.ATOM -11.163259449 -18.736096338 17.428287757 partial forces ------- LaTiO3.scf0 -------- --------- :ITE092: 92. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23798E+00 :EFG001: EFG = -3.24657 *10**21 V / m**2 V20 TOT/SRF= 2.59266 0.06252 V22 TOT/SRF= -0.51408 -0.01898 V22M TOT/SRF= 1.66612 0.01842 V21 TOT/SRF= -0.21889 -0.00080 V21M TOT/SRF= 0.03104 -0.00455 -2.01096 1.66612 -0.21889 -3.24657 0.00000 0.00000 1.66612 -0.98279 0.03104 0.00000 0.24276 0.00000 -0.21889 0.03104 2.99375 0.00000 0.00000 3.00381 MAIN DIRECTIONS OF THE EFG 1.0000 0.7347 -0.0477 -0.7365 1.0000 -0.0121 0.0387 0.0472 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 36.4 :ETA001: ASYMM. ETA = 0.85045 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25914E+00 :EFG002: EFG = -10.82168 *10**21 V / m**2 V20 TOT/SRF= 1.51185 0.00501 V22 TOT/SRF= -2.58291 -0.00694 V22M TOT/SRF= -9.60768 -0.03067 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.45577 -9.60768 0.00000 -10.82168 0.00000 0.00000 -9.60768 1.71004 0.00000 0.00000 9.07595 0.00000 0.00000 0.00000 1.74574 0.00000 0.00000 1.74574 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7667 0.0000 0.7667 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.67736 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71609E+00 :EFG003: EFG = 1.42299 *10**21 V / m**2 V20 TOT/SRF= 1.23235 0.64667 V22 TOT/SRF= -0.13122 0.10716 V22M TOT/SRF= 0.13764 0.06182 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84272 0.13764 0.00000 -0.90166 0.00000 0.00000 0.13764 -0.58027 0.00000 0.00000 -0.52133 0.00000 0.00000 0.00000 1.42299 0.00000 0.00000 1.42299 MAIN DIRECTIONS OF THE EFG 1.0000 0.4283 0.0000 -0.4283 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.2 :ETA003: ASYMM. ETA = 0.26728 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71775E+00 :EFG004: EFG = -1.50955 *10**21 V / m**2 V20 TOT/SRF= 0.49387 0.15615 V22 TOT/SRF= 0.55273 0.29666 V22M TOT/SRF= -0.38528 0.05892 V21 TOT/SRF= 0.92193 0.55312 V21M TOT/SRF= 0.77067 -0.02769 0.26760 -0.38528 0.92193 1.41257 0.00000 0.00000 -0.38528 -0.83787 0.77067 0.00000 0.09697 0.00000 0.92193 0.77067 0.57027 0.00000 0.00000 -1.50955 MAIN DIRECTIONS OF THE EFG 0.7321 1.0000 0.5312 0.2171 -0.8615 1.0000 1.0000 -0.5451 -0.6060 :ANG004: ANGLE WITH OLD X-AXIS = 57.1 :ETA004: ASYMM. ETA = 0.87152 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 13.386691169 -5.119877203 12.368927111 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.440554973 -39.740199373 -31.063904129 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.893116513 -17.034248683 -26.468484755 33.398081230 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1727547E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1727547E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5089355E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5089355E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9009132E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9009132E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8213011E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8213011E-03 :DEN : DENSITY INTEGRAL = -29861.90503502 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92184 -0.92184 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31338 -0.31338 :VZERO:v0,v0c,v0x -1.81642 -0.92184 -0.89458 v5,v5c,v5x -1.81642 -0.92184 -0.89458 :VZERY:v0,v0c,v0x -1.23890 -0.31338 -0.92551 v5,v5c,v5x -1.23890 -0.31338 -0.92551 :VZERX:v0,v0c,v0x -1.85485 -0.95747 -0.89739 v5,v5c,v5x -1.85485 -0.95747 -0.89739 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5261 E(BOTTOM)= -3.821 E(TOP)= -3.232 2 3 182 LOCAL ORBITAL :E1_0001: E( 1)= -1.7883 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 184 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6844 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 184 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3676 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 191 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 99 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6029 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 191 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6027 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 188 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4704862 -3.4701635 -3.4698690 -3.4695632 -1.7499168 :EIG00006: -1.7495924 -1.7452217 -1.7448531 -1.7351221 -1.7344788 :EIG00011: -1.7310297 -1.7298783 -1.7184989 -1.7163457 -1.7151630 :EIG00016: -1.7130874 -1.6524811 -1.6463808 -1.6448019 -1.6417530 :EIG00021: -0.7226865 -0.6788568 -0.6740811 -0.6599264 -0.6574532 :EIG00026: -0.6527502 -0.6371981 -0.6343714 -0.6216530 -0.6183683 :EIG00031: -0.6045974 -0.6035525 -0.4583390 -0.4568173 -0.4538683 :EIG00036: -0.4505412 -0.4389276 -0.4320706 -0.4299731 -0.4276527 :EIG00041: -0.4251518 -0.3977303 -0.3785077 -0.3763607 0.2629867 :EIG00046: 0.2642056 0.2754076 0.2872970 0.3230315 0.3234874 :EIG00051: 0.3272126 0.3514921 0.3533233 0.3572067 0.3617454 :EIG00056: 0.3641229 0.3746395 0.3795734 0.3857985 0.3904501 :EIG00061: 0.3947312 0.3984341 0.4062228 0.4251160 0.4458725 :EIG00066: 0.4498059 0.4534710 0.4666833 0.4710143 0.4743051 :EIG00071: 0.4909543 0.5031015 0.5073199 0.5106143 0.5161748 :EIG00076: 0.5205343 0.5321940 0.5423956 0.5466405 0.5505727 :EIG00081: 0.7715187 0.7747642 0.7814955 0.7979295 0.8550195 :EIG00086: 0.8658381 0.8792540 0.8833281 0.8910211 0.8922541 :EIG00091: 0.8949918 0.8961599 0.9013149 0.9030776 0.9048829 :EIG00096: 0.9107383 0.9123804 0.9152858 0.9176433 0.9204702 :EIG00101: 0.9206482 0.9226578 0.9237955 0.9251964 0.9262259 :EIG00106: 0.9295301 0.9319290 0.9320994 0.9340330 0.9350304 :EIG00111: 0.9355504 0.9365609 0.9380682 0.9409533 0.9416960 :EIG00116: 0.9427091 0.9443228 0.9465075 0.9486112 0.9565489 :EIG00121: 0.9574786 0.9703351 0.9789283 0.9807789 0.9870822 :EIG00126: 0.9972716 0.9981441 1.0031203 1.0146327 1.0241484 :EIG00131: 1.0617063 1.0708632 1.0829962 1.0833929 1.0885124 :EIG00136: 1.0958973 1.1122621 1.1206377 1.1399456 1.1684496 :EIG00141: 1.1742520 1.1861931 1.1873688 1.1909336 1.1980481 :EIG00146: 1.2018702 1.2135359 1.2180439 1.2204302 1.3607579 :EIG00151: 1.4332708 1.4347394 1.4931692 1.5252677 1.5649453 :EIG00156: 1.6579552 1.6636367 1.6924877 1.6977661 1.6988701 :EIG00161: 1.7075158 1.7127906 1.7273084 1.7561530 1.7776852 :EIG00166: 1.7823930 1.7871607 1.7911285 1.8017693 1.8268297 :EIG00171: 1.8414137 1.8625734 1.8735683 1.8864617 1.9159392 :EIG00176: 1.9335955 1.9502402 1.9566916 1.9667745 1.9919271 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.540378 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9455 1.4780 0.0375 1.9804 1.9821 1.9830 0.2479 0.2805 0.4869 0.2909 0.1717 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4389 5.7788 -1.7152 0.0502 -0.5980 0.0056 -0.5886 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: 0.0853 0.3587 0.1667 0.3691 1.4278 0.6190 0.0319 0.3991 QXX QXY QYY QZZ UP TO R :VZZ001: -2.00536 1.68753 -0.98129 2.98665 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691485 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3680 0.1680 1.7425 1.7391 1.7390 0.0639 0.0805 0.0676 0.0756 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6387 4.9430 -0.4496 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4496 0.2775 0.4553 0.3538 0.4334 0.1632 0.4660 QXX QXY QYY QZZ UP TO R :VZZ002: -3.45383 -9.59017 1.70897 1.74485 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732785 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7052 4.0053 0.0169 0.0041 1.3393 1.3301 1.3359 0.0051 0.0024 0.0015 0.0028 0.0051 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: 1.6910 -0.6244 0.0428 -0.8100 0.0065 -1.2715 0.0018 -1.5280 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: 0.0141 0.3964 3.9625 0.4079 0.0104 0.6028 0.0023 0.5734 QXX QXY QYY QZZ UP TO R :VZZ003: -0.54613 0.06678 -0.03980 0.58594 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.728981 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0035 0.0159 0.0039 1.3362 1.3354 1.3319 0.0031 0.0026 0.0028 0.0041 0.0033 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: 1.6903 -0.6248 0.0398 -0.8225 0.0061 -1.2963 0.0017 -1.5549 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: 0.0142 0.3927 3.9637 0.4098 0.0098 0.5943 0.0021 0.5615 QXX QXY QYY QZZ UP TO R :VZZ004: 0.03543 -0.45555 -0.40529 0.36987 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.052580 :SUM : SUM OF EIGENVALUES = -75.090079962 :XSUM : SUM OF EIGENVALUES = -107.141502257 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24240841619 Phidc= 5.37827140924 Eimp-TrlogGimp= 2.2819693418 Tr(Sigma*G)/2-Phidc= -4.13586299305 = 8.73475575577 sum_i Sigma_oo(i)*n(i)/2= 4.42786498299 *n/2= 4.69778871479 :EORB -1.21592139946 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.639143840 Ry :2S 001: 2S -38.328207219 Ry :2PP001: 2P* -31.796557824 Ry :2P 001: 2P -31.372488521 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 13.328104832 3.670182640 -12.812811471 0.000000000 :1S 002: 1S -2844.608947456 Ry :2S 002: 2S -451.593796514 Ry :2PP002: 2P* -425.808054465 Ry :2P 002: 2P -395.442724398 Ry :3S 002: 3S -95.598120849 Ry :3PP002: 3P* -84.732183572 Ry :3P 002: 3P -78.813669005 Ry :3DD002: 3D* -59.791962307 Ry :3D 002: 3D -58.525792412 Ry :4S 002: 4S -18.303253776 Ry :4PP002: 4P* -14.306407496 Ry :4P 002: 4P -13.048593806 Ry :4DD002: 4D* -6.500069945 Ry :4D 002: 4D -6.281932391 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.072039713 11.431236552 24.540215263 0.000000000 :1S 003: 1S -36.454206352 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.793592361 5.901210577 7.809662229 -16.043191809 :1S 004: 1S -36.455773067 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838162 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.611443 0.000000 8473.912601 8571.524043 :RTO002: 2 491.085190 0.000000 537553.490934 538044.576124 :RTO003: 3 14.975704 0.000000 304.059986 319.035690 :RTO004: 4 14.969458 0.000000 304.061551 319.031010 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3620449 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5403775 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6898669 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327852 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7289813 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.04601 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3159391 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5405061 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6898115 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327816 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7289581 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001263 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000636 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000227 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000296 :DIS : CHARGE DISTANCE ( 0.0001263 for atom 1 spin 1) 0.0000544 :BIG check (qbig,qrms,qtot) 0.421D-04 0.472D-04 0.544D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.068185351081547E-011 20 :PLANE: INTERSTITIAL TOTAL 55.62640 DISTAN 0.229D-03 % :CHARG: CLM CHARGE TOTAL 1.27514 DISTAN 0.128D-02 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.226D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 70 :INFO : Bounds 0.400D+00 0.200D+00 0.280D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.263 RED 0.410 PRED 0.319 NEXT 0.357 :INFO : DMIXM and Projections 0.200D+00 0.357D+00 :DIRP : |BROYD|= 0.317D-03 |PRATT|= 0.118D-03 ANGLE= 23.9 DEGREES :DIRB : |BROYD|= 0.739D-03 |PRATT|= 0.289D-03 ANGLE= 40.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3158463 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5404916 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6898393 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327848 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7289614 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.75196334 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1.516 -1.450 -0.444 0.000 partial forces :FOR003: 3.ATOM 29.051 -28.309 -6.524 0.000 partial forces :FOR004: 4.ATOM 27.808 -11.133 -18.659 17.355 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.444 0.000 -1.450 partial forces :FCA003: 3.ATOM -6.524 0.000 -28.309 partial forces :FCA004: 4.ATOM -11.133 -18.659 17.355 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 -0.443884360 0.000000000 -1.449694563 partial forces :FGL003: 3.ATOM -6.523688866 0.000000000 -28.308962821 partial forces :FGL004: 4.ATOM -11.133038106 -18.658822526 17.354889421 partial forces ------- LaTiO3.scf0 -------- --------- :ITE093: 93. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23797E+00 :EFG001: EFG = -3.24659 *10**21 V / m**2 V20 TOT/SRF= 2.59305 0.06252 V22 TOT/SRF= -0.51615 -0.01903 V22M TOT/SRF= 1.66516 0.01840 V21 TOT/SRF= -0.21970 -0.00082 V21M TOT/SRF= 0.03246 -0.00452 -2.01325 1.66516 -0.21970 -3.24659 0.00000 0.00000 1.66516 -0.98095 0.03246 0.00000 0.24229 0.00000 -0.21970 0.03246 2.99420 0.00000 0.00000 3.00430 MAIN DIRECTIONS OF THE EFG 1.0000 0.7337 -0.0477 -0.7355 1.0000 -0.0118 0.0390 0.0468 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 36.3 :ETA001: ASYMM. ETA = 0.85074 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25915E+00 :EFG002: EFG = -10.82175 *10**21 V / m**2 V20 TOT/SRF= 1.51208 0.00501 V22 TOT/SRF= -2.58259 -0.00694 V22M TOT/SRF= -9.60770 -0.03067 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.45559 -9.60770 0.00000 -10.82175 0.00000 0.00000 -9.60770 1.70959 0.00000 0.00000 9.07575 0.00000 0.00000 0.00000 1.74600 0.00000 0.00000 1.74600 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7667 0.0000 0.7667 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.67732 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71609E+00 :EFG003: EFG = 1.42403 *10**21 V / m**2 V20 TOT/SRF= 1.23325 0.64670 V22 TOT/SRF= -0.13091 0.10717 V22M TOT/SRF= 0.13755 0.06181 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84292 0.13755 0.00000 -0.90191 0.00000 0.00000 0.13755 -0.58111 0.00000 0.00000 -0.52213 0.00000 0.00000 0.00000 1.42403 0.00000 0.00000 1.42403 MAIN DIRECTIONS OF THE EFG 1.0000 0.4288 0.0000 -0.4288 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.2 :ETA003: ASYMM. ETA = 0.26669 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71775E+00 :EFG004: EFG = -1.51015 *10**21 V / m**2 V20 TOT/SRF= 0.49419 0.15614 V22 TOT/SRF= 0.55291 0.29666 V22M TOT/SRF= -0.38532 0.05892 V21 TOT/SRF= 0.92283 0.55313 V21M TOT/SRF= 0.77080 -0.02770 0.26759 -0.38532 0.92283 1.41365 0.00000 0.00000 -0.38532 -0.83823 0.77080 0.00000 0.09650 0.00000 0.92283 0.77080 0.57064 0.00000 0.00000 -1.51015 MAIN DIRECTIONS OF THE EFG 0.7323 1.0000 0.5314 0.2170 -0.8618 1.0000 1.0000 -0.5452 -0.6061 :ANG004: ANGLE WITH OLD X-AXIS = 57.1 :ETA004: ASYMM. ETA = 0.87220 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 12.039915532 -4.770724779 11.054399627 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.398613142 -39.736853448 -31.000043300 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.818909834 -17.023220261 -26.411452491 33.346928609 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1727584E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1727584E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5089350E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5089350E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9007328E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9007328E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8212296E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8212296E-03 :DEN : DENSITY INTEGRAL = -29861.90948993 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92184 -0.92184 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31338 -0.31338 :VZERO:v0,v0c,v0x -1.81642 -0.92184 -0.89458 v5,v5c,v5x -1.81642 -0.92184 -0.89458 :VZERY:v0,v0c,v0x -1.23890 -0.31338 -0.92552 v5,v5c,v5x -1.23890 -0.31338 -0.92552 :VZERX:v0,v0c,v0x -1.85486 -0.95747 -0.89738 v5,v5c,v5x -1.85486 -0.95747 -0.89738 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5261 E(BOTTOM)= -3.821 E(TOP)= -3.232 2 3 179 LOCAL ORBITAL :E1_0001: E( 1)= -1.7884 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 182 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6844 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 187 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3676 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 193 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6029 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 189 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6027 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 193 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4704991 -3.4701765 -3.4698819 -3.4695761 -1.7499286 :EIG00006: -1.7496041 -1.7452340 -1.7448651 -1.7351368 -1.7344905 :EIG00011: -1.7310389 -1.7298908 -1.7185112 -1.7163612 -1.7151719 :EIG00016: -1.7130998 -1.6524657 -1.6463662 -1.6447863 -1.6417374 :EIG00021: -0.7226796 -0.6788539 -0.6740784 -0.6599233 -0.6574526 :EIG00026: -0.6527464 -0.6371919 -0.6343674 -0.6216498 -0.6183681 :EIG00031: -0.6045941 -0.6035516 -0.4583261 -0.4568053 -0.4538558 :EIG00036: -0.4505287 -0.4389136 -0.4320582 -0.4299603 -0.4276410 :EIG00041: -0.4251410 -0.3977193 -0.3784961 -0.3763488 0.2629876 :EIG00046: 0.2642110 0.2754095 0.2872910 0.3230342 0.3234812 :EIG00051: 0.3272145 0.3514956 0.3533276 0.3572112 0.3617496 :EIG00056: 0.3641260 0.3746407 0.3795748 0.3858033 0.3904521 :EIG00061: 0.3947305 0.3984375 0.4062265 0.4251142 0.4458727 :EIG00066: 0.4498013 0.4534725 0.4666863 0.4710126 0.4743092 :EIG00071: 0.4909559 0.5031044 0.5073214 0.5106198 0.5161799 :EIG00076: 0.5205406 0.5321981 0.5423989 0.5466414 0.5505757 :EIG00081: 0.7715136 0.7747575 0.7814933 0.7979248 0.8550134 :EIG00086: 0.8658383 0.8792559 0.8833244 0.8910325 0.8922577 :EIG00091: 0.8949967 0.8961703 0.9013280 0.9030860 0.9049006 :EIG00096: 0.9107545 0.9123948 0.9153023 0.9176616 0.9204873 :EIG00101: 0.9206660 0.9226760 0.9238128 0.9252047 0.9262438 :EIG00106: 0.9295472 0.9319472 0.9321172 0.9340474 0.9350486 :EIG00111: 0.9355673 0.9365748 0.9380869 0.9409696 0.9417115 :EIG00116: 0.9427256 0.9443396 0.9465235 0.9486177 0.9565537 :EIG00121: 0.9574906 0.9703406 0.9789296 0.9807784 0.9870761 :EIG00126: 0.9972716 0.9981528 1.0031245 1.0146274 1.0241563 :EIG00131: 1.0617123 1.0708716 1.0830021 1.0833860 1.0885166 :EIG00136: 1.0959034 1.1122666 1.1206413 1.1399513 1.1684594 :EIG00141: 1.1742623 1.1861941 1.1873756 1.1909340 1.1980443 :EIG00146: 1.2018710 1.2135444 1.2180529 1.2204397 1.3607635 :EIG00151: 1.4332751 1.4347444 1.4931754 1.5252747 1.5649519 :EIG00156: 1.6579600 1.6636441 1.6924914 1.6977695 1.6988740 :EIG00161: 1.7075193 1.7127946 1.7273143 1.7561557 1.7776883 :EIG00166: 1.7823972 1.7871625 1.7911322 1.8017703 1.8268337 :EIG00171: 1.8414188 1.8625767 1.8735717 1.8864659 1.9159433 :EIG00176: 1.9335991 1.9502422 1.9566956 1.9667786 1.9919314 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542901 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9456 1.4804 0.0375 1.9805 1.9821 1.9830 0.2501 0.2816 0.4832 0.2915 0.1741 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4389 5.7788 -1.7152 0.0502 -0.5980 0.0056 -0.5886 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: 0.0853 0.3553 0.1667 0.3701 1.4302 0.6203 0.0319 0.3991 QXX QXY QYY QZZ UP TO R :VZZ001: -1.96994 1.60758 -0.92507 2.89501 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691238 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3681 0.1678 1.7425 1.7390 1.7390 0.0639 0.0805 0.0675 0.0756 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6387 4.9429 -0.4496 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4495 0.2776 0.4550 0.3538 0.4339 0.1631 0.4650 QXX QXY QYY QZZ UP TO R :VZZ002: -3.45716 -9.59032 1.71130 1.74586 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732945 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0055 0.0169 0.0041 1.3394 1.3301 1.3359 0.0051 0.0024 0.0015 0.0028 0.0051 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: 1.6910 -0.6244 0.0428 -0.8100 0.0065 -1.2715 0.0018 -1.5280 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: 0.0141 0.3954 3.9627 0.4083 0.0104 0.6029 0.0023 0.5740 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55264 0.06636 -0.03785 0.59049 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729332 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0038 0.0159 0.0039 1.3363 1.3355 1.3320 0.0031 0.0026 0.0028 0.0041 0.0033 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: 1.6903 -0.6248 0.0398 -0.8225 0.0061 -1.2963 0.0017 -1.5549 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: 0.0142 0.3915 3.9640 0.4096 0.0098 0.5954 0.0021 0.5629 QXX QXY QYY QZZ UP TO R :VZZ004: 0.03375 -0.46002 -0.40443 0.37068 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.066019 :SUM : SUM OF EIGENVALUES = -75.077264739 :XSUM : SUM OF EIGENVALUES = -107.177515404 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24377692413 Phidc= 5.3728825197 Eimp-TrlogGimp= 2.40848642632 Tr(Sigma*G)/2-Phidc= -4.12910559557 = 8.74066321601 sum_i Sigma_oo(i)*n(i)/2= 4.44530705962 *n/2= 4.69625566039 :EORB -1.21393476107 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.639157699 Ry :2S 001: 2S -38.328222138 Ry :2PP001: 2P* -31.796572707 Ry :2P 001: 2P -31.372503410 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 12.121133504 3.351761049 -11.648500989 0.000000000 :1S 002: 1S -2844.608918775 Ry :2S 002: 2S -451.593769052 Ry :2PP002: 2P* -425.808026840 Ry :2P 002: 2P -395.442696834 Ry :3S 002: 3S -95.598094148 Ry :3PP002: 3P* -84.732156805 Ry :3P 002: 3P -78.813642327 Ry :3DD002: 3D* -59.791935512 Ry :3D 002: 3D -58.525765639 Ry :4S 002: 4S -18.303230572 Ry :4PP002: 4P* -14.306384370 Ry :4P 002: 4P -13.048570824 Ry :4DD002: 4D* -6.500047321 Ry :4D 002: 4D -6.281909795 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.071021329 11.437676016 24.536091033 0.000000000 :1S 003: 1S -36.454212166 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.784125564 5.905281838 7.803179101 -16.033758622 :1S 004: 1S -36.455761911 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838161 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.611571 0.000000 8473.912575 8571.524146 :RTO002: 2 491.075227 0.000000 537553.490470 538044.565697 :RTO003: 3 14.975513 0.000000 304.059986 319.035500 :RTO004: 4 14.969569 0.000000 304.061544 319.031113 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3627702 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5429011 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6896192 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7329452 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293324 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05929 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3158463 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5404916 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6898393 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327848 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7289614 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021817 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002006 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001836 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004076 :DIS : CHARGE DISTANCE ( 0.0021817 for atom 1 spin 1) 0.0006762 :BIG check (qbig,qrms,qtot) 0.727D-03 0.719D-03 0.676D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.391786533836840E-008 20 :PLANE: INTERSTITIAL TOTAL 55.62701 DISTAN 0.424D-02 % :CHARG: CLM CHARGE TOTAL 1.27514 DISTAN 0.243D-01 % :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.224D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 71 :INFO : Bounds 0.100D+00 0.200D+00 0.456D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.238 RED 9.999 PRED 0.357 NEXT 0.022 :INFO : DMIXM and Projections 0.100D+00 0.219D-01 :DIRP : |BROYD|= 0.322D-03 |PRATT|= 0.108D-02 ANGLE= 24.3 DEGREES :DIRB : |BROYD|= 0.557D-03 |PRATT|= 0.272D-02 ANGLE= 34.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3155340 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5405251 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6898452 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327982 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7289740 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73739225 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1.538 -1.419 -0.594 0.000 partial forces :FOR003: 3.ATOM 29.028 -28.299 -6.464 0.000 partial forces :FOR004: 4.ATOM 27.742 -11.118 -18.608 17.313 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.594 0.000 -1.419 partial forces :FCA003: 3.ATOM -6.464 0.000 -28.299 partial forces :FCA004: 4.ATOM -11.118 -18.608 17.313 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 -0.594101362 0.000000000 -1.418963730 partial forces :FGL003: 3.ATOM -6.463952267 0.000000000 -28.299177432 partial forces :FGL004: 4.ATOM -11.117938423 -18.608273390 17.313169987 partial forces ------- LaTiO3.scf0 -------- --------- :ITE094: 94. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23797E+00 :EFG001: EFG = -3.24525 *10**21 V / m**2 V20 TOT/SRF= 2.59236 0.06250 V22 TOT/SRF= -0.51673 -0.01904 V22M TOT/SRF= 1.66393 0.01837 V21 TOT/SRF= -0.22026 -0.00083 V21M TOT/SRF= 0.03340 -0.00449 -2.01343 1.66393 -0.22026 -3.24525 0.00000 0.00000 1.66393 -0.97997 0.03340 0.00000 0.24172 0.00000 -0.22026 0.03340 2.99340 0.00000 0.00000 3.00353 MAIN DIRECTIONS OF THE EFG 1.0000 0.7333 -0.0477 -0.7351 1.0000 -0.0116 0.0392 0.0466 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 36.3 :ETA001: ASYMM. ETA = 0.85103 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25914E+00 :EFG002: EFG = -10.82196 *10**21 V / m**2 V20 TOT/SRF= 1.51180 0.00501 V22 TOT/SRF= -2.58301 -0.00694 V22M TOT/SRF= -9.60796 -0.03067 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.45585 -9.60796 0.00000 -10.82196 0.00000 0.00000 -9.60796 1.71017 0.00000 0.00000 9.07628 0.00000 0.00000 0.00000 1.74568 0.00000 0.00000 1.74568 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7667 0.0000 0.7667 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.67738 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71608E+00 :EFG003: EFG = 1.42468 *10**21 V / m**2 V20 TOT/SRF= 1.23381 0.64670 V22 TOT/SRF= -0.13106 0.10717 V22M TOT/SRF= 0.13754 0.06182 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84340 0.13754 0.00000 -0.90233 0.00000 0.00000 0.13754 -0.58128 0.00000 0.00000 -0.52235 0.00000 0.00000 0.00000 1.42468 0.00000 0.00000 1.42468 MAIN DIRECTIONS OF THE EFG 1.0000 0.4284 0.0000 -0.4284 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.2 :ETA003: ASYMM. ETA = 0.26671 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71775E+00 :EFG004: EFG = -1.51055 *10**21 V / m**2 V20 TOT/SRF= 0.49431 0.15614 V22 TOT/SRF= 0.55301 0.29665 V22M TOT/SRF= -0.38542 0.05892 V21 TOT/SRF= 0.92340 0.55312 V21M TOT/SRF= 0.77085 -0.02769 0.26762 -0.38542 0.92340 1.41427 0.00000 0.00000 -0.38542 -0.83840 0.77085 0.00000 0.09628 0.00000 0.92340 0.77085 0.57078 0.00000 0.00000 -1.51055 MAIN DIRECTIONS OF THE EFG 0.7324 1.0000 0.5315 0.2169 -0.8622 1.0000 1.0000 -0.5454 -0.6062 :ANG004: ANGLE WITH OLD X-AXIS = 57.1 :ETA004: ASYMM. ETA = 0.87252 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 12.469016468 -4.790022253 11.512256881 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.382619525 -39.705557940 -31.014142240 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.845247491 -17.020175275 -26.439503406 33.362449112 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1727543E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1727543E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5089330E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5089330E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9006315E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9006315E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8211857E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8211857E-03 :DEN : DENSITY INTEGRAL = -29861.90908999 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92183 -0.92183 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31337 -0.31337 :VZERO:v0,v0c,v0x -1.81641 -0.92183 -0.89458 v5,v5c,v5x -1.81641 -0.92183 -0.89458 :VZERY:v0,v0c,v0x -1.23888 -0.31337 -0.92552 v5,v5c,v5x -1.23888 -0.31337 -0.92552 :VZERX:v0,v0c,v0x -1.85485 -0.95746 -0.89738 v5,v5c,v5x -1.85485 -0.95746 -0.89738 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5261 E(BOTTOM)= -3.821 E(TOP)= -3.232 2 3 183 LOCAL ORBITAL :E1_0001: E( 1)= -1.7883 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 177 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6844 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 181 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3676 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 188 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 99 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6029 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 195 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6027 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 192 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4704813 -3.4701587 -3.4698641 -3.4695583 -1.7499083 :EIG00006: -1.7495837 -1.7452139 -1.7448446 -1.7351217 -1.7344726 :EIG00011: -1.7310196 -1.7298732 -1.7185015 -1.7163528 -1.7151600 :EIG00016: -1.7130897 -1.6524741 -1.6463742 -1.6447947 -1.6417458 :EIG00021: -0.7226816 -0.6788567 -0.6740824 -0.6599272 -0.6574578 :EIG00026: -0.6527501 -0.6371928 -0.6343689 -0.6216517 -0.6183717 :EIG00031: -0.6045953 -0.6035540 -0.4583336 -0.4568133 -0.4538641 :EIG00036: -0.4505370 -0.4389219 -0.4320664 -0.4299683 -0.4276492 :EIG00041: -0.4251487 -0.3977257 -0.3785028 -0.3763554 0.2629859 :EIG00046: 0.2642097 0.2754100 0.2872867 0.3230383 0.3234799 :EIG00051: 0.3272181 0.3514929 0.3533257 0.3572103 0.3617480 :EIG00056: 0.3641239 0.3746372 0.3795734 0.3858015 0.3904499 :EIG00061: 0.3947261 0.3984354 0.4062248 0.4251096 0.4458684 :EIG00066: 0.4497965 0.4534686 0.4666829 0.4710071 0.4743064 :EIG00071: 0.4909518 0.5031010 0.5073178 0.5106193 0.5161800 :EIG00076: 0.5205401 0.5321966 0.5423973 0.5466383 0.5505741 :EIG00081: 0.7715183 0.7747636 0.7815038 0.7979359 0.8550197 :EIG00086: 0.8658439 0.8792561 0.8833299 0.8910268 0.8922602 :EIG00091: 0.8949963 0.8961702 0.9013224 0.9030868 0.9048935 :EIG00096: 0.9107479 0.9123893 0.9152955 0.9176543 0.9204801 :EIG00101: 0.9206585 0.9226686 0.9238059 0.9252017 0.9262371 :EIG00106: 0.9295410 0.9319404 0.9321100 0.9340454 0.9350416 :EIG00111: 0.9355614 0.9365703 0.9380797 0.9409639 0.9417056 :EIG00116: 0.9427197 0.9443335 0.9465178 0.9486176 0.9565560 :EIG00121: 0.9574854 0.9703385 0.9789328 0.9807879 0.9870833 :EIG00126: 0.9972734 0.9981479 1.0031224 1.0146303 1.0241493 :EIG00131: 1.0617063 1.0708647 1.0829962 1.0833893 1.0885121 :EIG00136: 1.0958988 1.1122642 1.1206384 1.1399489 1.1684519 :EIG00141: 1.1742538 1.1862014 1.1873738 1.1909468 1.1980472 :EIG00146: 1.2018696 1.2135383 1.2180472 1.2204328 1.3607585 :EIG00151: 1.4332695 1.4347385 1.4931704 1.5252690 1.5649462 :EIG00156: 1.6579538 1.6636396 1.6924878 1.6977658 1.6988696 :EIG00161: 1.7075149 1.7127906 1.7273085 1.7561532 1.7776859 :EIG00166: 1.7823914 1.7871593 1.7911281 1.8017677 1.8268297 :EIG00171: 1.8414158 1.8625726 1.8735675 1.8864619 1.9159385 :EIG00176: 1.9335937 1.9502383 1.9566903 1.9667735 1.9919279 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542920 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9456 1.4804 0.0375 1.9805 1.9821 1.9830 0.2501 0.2815 0.4832 0.2915 0.1741 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4389 5.7789 -1.7152 0.0502 -0.5980 0.0056 -0.5886 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: 0.0853 0.3553 0.1667 0.3701 1.4302 0.6203 0.0319 0.3991 QXX QXY QYY QZZ UP TO R :VZZ001: -1.96989 1.60800 -0.92535 2.89524 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691230 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9270 5.2205 0.3681 0.1678 1.7425 1.7390 1.7390 0.0639 0.0805 0.0675 0.0756 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6387 4.9429 -0.4496 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4495 0.2775 0.4550 0.3539 0.4339 0.1631 0.4650 QXX QXY QYY QZZ UP TO R :VZZ002: -3.45728 -9.59024 1.71148 1.74580 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732968 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7052 4.0055 0.0169 0.0041 1.3394 1.3301 1.3359 0.0051 0.0024 0.0015 0.0028 0.0051 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: 1.6910 -0.6244 0.0428 -0.8100 0.0065 -1.2715 0.0018 -1.5280 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: 0.0141 0.3954 3.9627 0.4083 0.0104 0.6029 0.0023 0.5740 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55251 0.06639 -0.03762 0.59014 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729328 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0038 0.0159 0.0039 1.3363 1.3355 1.3320 0.0031 0.0026 0.0028 0.0041 0.0033 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: 1.6903 -0.6248 0.0398 -0.8225 0.0061 -1.2963 0.0017 -1.5549 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: 0.0142 0.3915 3.9640 0.4096 0.0098 0.5954 0.0021 0.5629 QXX QXY QYY QZZ UP TO R :VZZ004: 0.03360 -0.46001 -0.40418 0.37059 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.065915 :SUM : SUM OF EIGENVALUES = -75.077270984 :XSUM : SUM OF EIGENVALUES = -107.177550901 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24377692413 Phidc= 5.3728825197 Eimp-TrlogGimp= 2.40848642632 Tr(Sigma*G)/2-Phidc= -4.12910559557 = 8.74066321601 sum_i Sigma_oo(i)*n(i)/2= 4.44530705962 *n/2= 4.69625566039 :EORB -1.21393476107 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.639141193 Ry :2S 001: 2S -38.328198120 Ry :2PP001: 2P* -31.796549426 Ry :2P 001: 2P -31.372480082 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 12.522489216 3.383893569 -12.056616461 0.000000000 :1S 002: 1S -2844.608927194 Ry :2S 002: 2S -451.593776550 Ry :2PP002: 2P* -425.808034490 Ry :2P 002: 2P -395.442704429 Ry :3S 002: 3S -95.598100952 Ry :3PP002: 3P* -84.732163647 Ry :3P 002: 3P -78.813649139 Ry :3DD002: 3D* -59.791942379 Ry :3D 002: 3D -58.525772496 Ry :4S 002: 4S -18.303237319 Ry :4PP002: 4P* -14.306391205 Ry :4P 002: 4P -13.048577744 Ry :4DD002: 4D* -6.500054447 Ry :4D 002: 4D -6.281916948 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.069155416 11.433185504 24.536125288 0.000000000 :1S 003: 1S -36.454215507 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.790817139 5.903274064 7.809407171 -16.039305586 :1S 004: 1S -36.455762171 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838160 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.611328 0.000000 8473.912667 8571.523995 :RTO002: 2 491.073165 0.000000 537553.490478 538044.563643 :RTO003: 3 14.975727 0.000000 304.059990 319.035717 :RTO004: 4 14.969560 0.000000 304.061550 319.031111 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3628542 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5429203 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6896114 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7329681 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293278 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05948 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3155340 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5405251 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6898452 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327982 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7289740 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021694 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002076 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001974 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003966 :DIS : CHARGE DISTANCE ( 0.0021694 for atom 1 spin 1) 0.0006735 :BIG check (qbig,qrms,qtot) 0.723D-03 0.714D-03 0.674D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.335416226031624E-008 20 :PLANE: INTERSTITIAL TOTAL 55.62608 DISTAN 0.415D-02 % :CHARG: CLM CHARGE TOTAL 1.27514 DISTAN 0.240D-01 % :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.223D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 72 :INFO : Bounds 0.101D+00 0.200D+00 0.523D+01 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 2.229 RED 0.987 PRED 0.022 NEXT 0.019 :INFO : DMIXM and Projections 0.101D+00 0.191D-01 :DIRP : |BROYD|= 0.283D-03 |PRATT|= 0.107D-02 ANGLE= 156.5 DEGREES :DIRB : |BROYD|= 0.486D-03 |PRATT|= 0.272D-02 ANGLE= 152.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3158638 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5404913 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6898341 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327840 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7289623 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73745347 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1.508 -1.406 -0.544 0.000 partial forces :FOR003: 3.ATOM 29.005 -28.272 -6.478 0.000 partial forces :FOR004: 4.ATOM 27.763 -11.117 -18.630 17.323 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.544 0.000 -1.406 partial forces :FCA003: 3.ATOM -6.478 0.000 -28.272 partial forces :FCA004: 4.ATOM -11.117 -18.630 17.323 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 -0.544359580 0.000000000 -1.406128684 partial forces :FGL003: 3.ATOM -6.478016952 0.000000000 -28.272372436 partial forces :FGL004: 4.ATOM -11.116901211 -18.630096235 17.323143526 partial forces ------- LaTiO3.scf0 -------- --------- :ITE095: 95. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23797E+00 :EFG001: EFG = -3.24670 *10**21 V / m**2 V20 TOT/SRF= 2.59331 0.06252 V22 TOT/SRF= -0.51673 -0.01904 V22M TOT/SRF= 1.66491 0.01839 V21 TOT/SRF= -0.22003 -0.00082 V21M TOT/SRF= 0.03302 -0.00450 -2.01397 1.66491 -0.22003 -3.24670 0.00000 0.00000 1.66491 -0.98052 0.03302 0.00000 0.24209 0.00000 -0.22003 0.03302 2.99449 0.00000 0.00000 3.00461 MAIN DIRECTIONS OF THE EFG 1.0000 0.7334 -0.0477 -0.7352 1.0000 -0.0116 0.0391 0.0466 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 36.3 :ETA001: ASYMM. ETA = 0.85087 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25915E+00 :EFG002: EFG = -10.82182 *10**21 V / m**2 V20 TOT/SRF= 1.51203 0.00501 V22 TOT/SRF= -2.58274 -0.00694 V22M TOT/SRF= -9.60776 -0.03067 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.45571 -9.60776 0.00000 -10.82182 0.00000 0.00000 -9.60776 1.70978 0.00000 0.00000 9.07588 0.00000 0.00000 0.00000 1.74594 0.00000 0.00000 1.74594 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7667 0.0000 0.7667 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.67733 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71608E+00 :EFG003: EFG = 1.42418 *10**21 V / m**2 V20 TOT/SRF= 1.23338 0.64670 V22 TOT/SRF= -0.13090 0.10717 V22M TOT/SRF= 0.13752 0.06181 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84299 0.13752 0.00000 -0.90195 0.00000 0.00000 0.13752 -0.58119 0.00000 0.00000 -0.52223 0.00000 0.00000 0.00000 1.42418 0.00000 0.00000 1.42418 MAIN DIRECTIONS OF THE EFG 1.0000 0.4287 0.0000 -0.4287 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.2 :ETA003: ASYMM. ETA = 0.26662 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71775E+00 :EFG004: EFG = -1.51024 *10**21 V / m**2 V20 TOT/SRF= 0.49423 0.15614 V22 TOT/SRF= 0.55293 0.29665 V22M TOT/SRF= -0.38535 0.05892 V21 TOT/SRF= 0.92299 0.55313 V21M TOT/SRF= 0.77078 -0.02770 0.26758 -0.38535 0.92299 1.41382 0.00000 0.00000 -0.38535 -0.83827 0.77078 0.00000 0.09642 0.00000 0.92299 0.77078 0.57069 0.00000 0.00000 -1.51024 MAIN DIRECTIONS OF THE EFG 0.7323 1.0000 0.5314 0.2170 -0.8619 1.0000 1.0000 -0.5453 -0.6061 :ANG004: ANGLE WITH OLD X-AXIS = 57.1 :ETA004: ASYMM. ETA = 0.87231 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 12.178310422 -4.791029409 11.196306620 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.389047459 -39.721455939 -31.004226195 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.819089741 -17.019032221 -26.412800748 33.348245585 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1727574E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1727574E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5089318E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5089318E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9006939E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9006939E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8212121E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8212121E-03 :DEN : DENSITY INTEGRAL = -29861.90739062 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92184 -0.92184 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31338 -0.31338 :VZERO:v0,v0c,v0x -1.81642 -0.92184 -0.89458 v5,v5c,v5x -1.81642 -0.92184 -0.89458 :VZERY:v0,v0c,v0x -1.23890 -0.31338 -0.92552 v5,v5c,v5x -1.23890 -0.31338 -0.92552 :VZERX:v0,v0c,v0x -1.85486 -0.95747 -0.89739 v5,v5c,v5x -1.85486 -0.95747 -0.89739 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5261 E(BOTTOM)= -3.821 E(TOP)= -3.232 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= -1.7884 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 180 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6844 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 183 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3676 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 193 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6029 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 195 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6027 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 192 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4705019 -3.4701793 -3.4698847 -3.4695790 -1.7499317 :EIG00006: -1.7496072 -1.7452374 -1.7448682 -1.7351400 -1.7344927 :EIG00011: -1.7310404 -1.7298933 -1.7185134 -1.7163642 -1.7151732 :EIG00016: -1.7131019 -1.6524692 -1.6463698 -1.6447898 -1.6417409 :EIG00021: -0.7226803 -0.6788557 -0.6740808 -0.6599255 -0.6574557 :EIG00026: -0.6527485 -0.6371924 -0.6343685 -0.6216514 -0.6183708 :EIG00031: -0.6045953 -0.6035537 -0.4583286 -0.4568082 -0.4538587 :EIG00036: -0.4505316 -0.4389164 -0.4320613 -0.4299632 -0.4276442 :EIG00041: -0.4251440 -0.3977218 -0.3784988 -0.3763514 0.2629862 :EIG00046: 0.2642106 0.2754090 0.2872874 0.3230343 0.3234782 :EIG00051: 0.3272143 0.3514942 0.3533266 0.3572105 0.3617489 :EIG00056: 0.3641247 0.3746385 0.3795734 0.3858025 0.3904505 :EIG00061: 0.3947277 0.3984363 0.4062254 0.4251110 0.4458701 :EIG00066: 0.4497975 0.4534701 0.4666846 0.4710090 0.4743079 :EIG00071: 0.4909535 0.5031025 0.5073192 0.5106192 0.5161794 :EIG00076: 0.5205401 0.5321969 0.5423975 0.5466391 0.5505741 :EIG00081: 0.7715113 0.7747549 0.7814927 0.7979238 0.8550105 :EIG00086: 0.8658367 0.8792534 0.8833212 0.8910293 0.8922545 :EIG00091: 0.8949929 0.8961673 0.9013244 0.9030836 0.9048964 :EIG00096: 0.9107505 0.9123905 0.9152983 0.9176573 0.9204832 :EIG00101: 0.9206617 0.9226716 0.9238084 0.9252003 0.9262395 :EIG00106: 0.9295429 0.9319428 0.9321130 0.9340440 0.9350441 :EIG00111: 0.9355631 0.9365704 0.9380825 0.9409655 0.9417074 :EIG00116: 0.9427214 0.9443355 0.9465192 0.9486144 0.9565515 :EIG00121: 0.9574873 0.9703372 0.9789275 0.9807770 0.9870734 :EIG00126: 0.9972692 0.9981504 1.0031222 1.0146239 1.0241540 :EIG00131: 1.0617104 1.0708693 1.0829996 1.0833828 1.0885138 :EIG00136: 1.0959011 1.1122646 1.1206391 1.1399492 1.1684571 :EIG00141: 1.1742598 1.1861926 1.1873736 1.1909332 1.1980412 :EIG00146: 1.2018681 1.2135421 1.2180507 1.2204373 1.3607618 :EIG00151: 1.4332737 1.4347426 1.4931738 1.5252729 1.5649502 :EIG00156: 1.6579579 1.6636431 1.6924899 1.6977680 1.6988723 :EIG00161: 1.7075175 1.7127934 1.7273126 1.7561544 1.7776864 :EIG00166: 1.7823951 1.7871605 1.7911307 1.8017685 1.8268316 :EIG00171: 1.8414179 1.8625749 1.8735698 1.8864636 1.9159416 :EIG00176: 1.9335973 1.9502415 1.9566941 1.9667779 1.9919304 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542957 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9456 1.4805 0.0375 1.9805 1.9821 1.9830 0.2501 0.2816 0.4832 0.2915 0.1741 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4389 5.7789 -1.7152 0.0502 -0.5980 0.0056 -0.5886 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: 0.0853 0.3553 0.1667 0.3701 1.4302 0.6203 0.0319 0.3991 QXX QXY QYY QZZ UP TO R :VZZ001: -1.96983 1.60770 -0.92515 2.89498 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691304 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3681 0.1678 1.7425 1.7390 1.7390 0.0639 0.0805 0.0675 0.0756 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6387 4.9430 -0.4496 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4495 0.2775 0.4550 0.3538 0.4339 0.1631 0.4650 QXX QXY QYY QZZ UP TO R :VZZ002: -3.45711 -9.59024 1.71136 1.74575 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732968 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7052 4.0055 0.0169 0.0041 1.3394 1.3301 1.3359 0.0051 0.0024 0.0015 0.0028 0.0051 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: 1.6910 -0.6244 0.0428 -0.8100 0.0065 -1.2716 0.0018 -1.5280 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: 0.0141 0.3954 3.9627 0.4083 0.0104 0.6029 0.0023 0.5740 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55265 0.06637 -0.03787 0.59053 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729333 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0038 0.0159 0.0039 1.3363 1.3355 1.3320 0.0031 0.0026 0.0028 0.0041 0.0033 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: 1.6903 -0.6248 0.0398 -0.8225 0.0061 -1.2963 0.0017 -1.5549 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: 0.0142 0.3915 3.9640 0.4096 0.0098 0.5954 0.0021 0.5629 QXX QXY QYY QZZ UP TO R :VZZ004: 0.03374 -0.46001 -0.40441 0.37066 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.066053 :SUM : SUM OF EIGENVALUES = -75.077582130 :XSUM : SUM OF EIGENVALUES = -107.177985380 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24377692413 Phidc= 5.3728825197 Eimp-TrlogGimp= 2.40848642632 Tr(Sigma*G)/2-Phidc= -4.12910559557 = 8.74066321601 sum_i Sigma_oo(i)*n(i)/2= 4.44530705962 *n/2= 4.69625566039 :EORB -1.21393476107 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.639170582 Ry :2S 001: 2S -38.328230481 Ry :2PP001: 2P* -31.796581615 Ry :2P 001: 2P -31.372512279 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 12.251419293 3.375141505 -11.777338176 0.000000000 :1S 002: 1S -2844.608928336 Ry :2S 002: 2S -451.593777315 Ry :2PP002: 2P* -425.808035346 Ry :2P 002: 2P -395.442705253 Ry :3S 002: 3S -95.598100819 Ry :3PP002: 3P* -84.732163556 Ry :3P 002: 3P -78.813649003 Ry :3DD002: 3D* -59.791942368 Ry :3D 002: 3D -58.525772469 Ry :4S 002: 4S -18.303236030 Ry :4PP002: 4P* -14.306389817 Ry :4P 002: 4P -13.048576238 Ry :4DD002: 4D* -6.500052654 Ry :4D 002: 4D -6.281915113 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.069358855 11.435026344 24.535491871 0.000000000 :1S 003: 1S -36.454221078 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.784915568 5.903927611 7.803650419 -16.034953440 :1S 004: 1S -36.455766541 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838161 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.611528 0.000000 8473.912643 8571.524171 :RTO002: 2 491.081339 0.000000 537553.490830 538044.572169 :RTO003: 3 14.975705 0.000000 304.059994 319.035699 :RTO004: 4 14.969594 0.000000 304.061550 319.031144 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3627449 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5429565 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6896855 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7329684 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293334 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05985 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3158638 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5404913 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6898341 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327840 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7289623 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022407 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001648 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002154 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004148 :DIS : CHARGE DISTANCE ( 0.0022407 for atom 1 spin 1) 0.0006901 :BIG check (qbig,qrms,qtot) 0.747D-03 0.737D-03 0.690D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.459153636145061E-008 20 :PLANE: INTERSTITIAL TOTAL 55.62692 DISTAN 0.434D-02 % :CHARG: CLM CHARGE TOTAL 1.27514 DISTAN 0.246D-01 % :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.221D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 73 :INFO : Bounds 0.987D-01 0.200D+00 0.462D+01 0.987D-01 :DIRM : MEMORY 8/8 RESCALE 2.212 RED 1.026 PRED 0.019 NEXT 0.022 :INFO : DMIXM and Projections 0.987D-01 0.217D-01 :DIRP : |BROYD|= 0.384D-04 |PRATT|= 0.108D-02 ANGLE= 114.6 DEGREES :DIRB : |BROYD|= 0.111D-03 |PRATT|= 0.271D-02 ANGLE= 123.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3159032 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5404859 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6898297 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327841 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7289623 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73735866 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1.530 -1.416 -0.581 0.000 partial forces :FOR003: 3.ATOM 29.017 -28.286 -6.469 0.000 partial forces :FOR004: 4.ATOM 27.742 -11.115 -18.609 17.313 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.581 0.000 -1.416 partial forces :FCA003: 3.ATOM -6.469 0.000 -28.286 partial forces :FCA004: 4.ATOM -11.115 -18.609 17.313 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 -0.581031556 0.000000000 -1.415887904 partial forces :FGL003: 3.ATOM -6.468734324 0.000000000 -28.286429595 partial forces :FGL004: 4.ATOM -11.115104610 -18.609150329 17.313292145 partial forces ------- LaTiO3.scf0 -------- --------- :ITE096: 96. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23797E+00 :EFG001: EFG = -3.24713 *10**21 V / m**2 V20 TOT/SRF= 2.59362 0.06253 V22 TOT/SRF= -0.51693 -0.01904 V22M TOT/SRF= 1.66509 0.01840 V21 TOT/SRF= -0.22007 -0.00082 V21M TOT/SRF= 0.03313 -0.00450 -2.01436 1.66509 -0.22007 -3.24713 0.00000 0.00000 1.66509 -0.98050 0.03313 0.00000 0.24216 0.00000 -0.22007 0.03313 2.99486 0.00000 0.00000 3.00497 MAIN DIRECTIONS OF THE EFG 1.0000 0.7334 -0.0477 -0.7352 1.0000 -0.0116 0.0392 0.0466 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 36.3 :ETA001: ASYMM. ETA = 0.85085 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25915E+00 :EFG002: EFG = -10.82189 *10**21 V / m**2 V20 TOT/SRF= 1.51204 0.00501 V22 TOT/SRF= -2.58287 -0.00694 V22M TOT/SRF= -9.60779 -0.03067 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.45585 -9.60779 0.00000 -10.82189 0.00000 0.00000 -9.60779 1.70990 0.00000 0.00000 9.07594 0.00000 0.00000 0.00000 1.74595 0.00000 0.00000 1.74595 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7667 0.0000 0.7667 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.67733 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71608E+00 :EFG003: EFG = 1.42432 *10**21 V / m**2 V20 TOT/SRF= 1.23350 0.64670 V22 TOT/SRF= -0.13090 0.10717 V22M TOT/SRF= 0.13752 0.06181 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84306 0.13752 0.00000 -0.90202 0.00000 0.00000 0.13752 -0.58126 0.00000 0.00000 -0.52230 0.00000 0.00000 0.00000 1.42432 0.00000 0.00000 1.42432 MAIN DIRECTIONS OF THE EFG 1.0000 0.4287 0.0000 -0.4287 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.2 :ETA003: ASYMM. ETA = 0.26659 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71775E+00 :EFG004: EFG = -1.51031 *10**21 V / m**2 V20 TOT/SRF= 0.49430 0.15614 V22 TOT/SRF= 0.55298 0.29666 V22M TOT/SRF= -0.38534 0.05892 V21 TOT/SRF= 0.92313 0.55313 V21M TOT/SRF= 0.77076 -0.02770 0.26760 -0.38534 0.92313 1.41399 0.00000 0.00000 -0.38534 -0.83837 0.77076 0.00000 0.09632 0.00000 0.92313 0.77076 0.57077 0.00000 0.00000 -1.51031 MAIN DIRECTIONS OF THE EFG 0.7323 1.0000 0.5314 0.2169 -0.8620 1.0000 1.0000 -0.5454 -0.6061 :ANG004: ANGLE WITH OLD X-AXIS = 57.1 :ETA004: ASYMM. ETA = 0.87246 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 12.210901563 -4.807746150 11.224602173 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.382050819 -39.710628241 -31.006725874 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.807955719 -17.014377019 -26.403709408 33.342524069 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1727574E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1727574E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5089290E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5089290E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9006715E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9006715E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8211892E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8211892E-03 :DEN : DENSITY INTEGRAL = -29861.90579883 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92184 -0.92184 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31338 -0.31338 :VZERO:v0,v0c,v0x -1.81642 -0.92184 -0.89458 v5,v5c,v5x -1.81642 -0.92184 -0.89458 :VZERY:v0,v0c,v0x -1.23890 -0.31338 -0.92552 v5,v5c,v5x -1.23890 -0.31338 -0.92552 :VZERX:v0,v0c,v0x -1.85486 -0.95748 -0.89739 v5,v5c,v5x -1.85486 -0.95748 -0.89739 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5261 E(BOTTOM)= -3.821 E(TOP)= -3.232 2 3 180 LOCAL ORBITAL :E1_0001: E( 1)= -1.7884 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 181 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 105 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6844 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 186 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3676 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 196 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 99 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6029 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 193 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6027 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 190 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4705070 -3.4701844 -3.4698898 -3.4695840 -1.7499372 :EIG00006: -1.7496127 -1.7452429 -1.7448738 -1.7351449 -1.7344977 :EIG00011: -1.7310454 -1.7298983 -1.7185166 -1.7163674 -1.7151765 :EIG00016: -1.7131052 -1.6524710 -1.6463717 -1.6447917 -1.6417428 :EIG00021: -0.7226812 -0.6788564 -0.6740815 -0.6599263 -0.6574564 :EIG00026: -0.6527493 -0.6371933 -0.6343693 -0.6216523 -0.6183716 :EIG00031: -0.6045962 -0.6035545 -0.4583299 -0.4568095 -0.4538600 :EIG00036: -0.4505329 -0.4389178 -0.4320627 -0.4299646 -0.4276456 :EIG00041: -0.4251453 -0.3977231 -0.3785002 -0.3763528 0.2629852 :EIG00046: 0.2642100 0.2754078 0.2872864 0.3230327 0.3234768 :EIG00051: 0.3272128 0.3514935 0.3533257 0.3572095 0.3617481 :EIG00056: 0.3641238 0.3746379 0.3795724 0.3858018 0.3904498 :EIG00061: 0.3947270 0.3984356 0.4062246 0.4251104 0.4458695 :EIG00066: 0.4497967 0.4534696 0.4666841 0.4710085 0.4743073 :EIG00071: 0.4909531 0.5031019 0.5073186 0.5106182 0.5161784 :EIG00076: 0.5205392 0.5321961 0.5423967 0.5466383 0.5505732 :EIG00081: 0.7715088 0.7747520 0.7814899 0.7979207 0.8550075 :EIG00086: 0.8658340 0.8792514 0.8833178 0.8910275 0.8922515 :EIG00091: 0.8949900 0.8961645 0.9013221 0.9030810 0.9048940 :EIG00096: 0.9107482 0.9123879 0.9152959 0.9176549 0.9204808 :EIG00101: 0.9206593 0.9226691 0.9238059 0.9251974 0.9262369 :EIG00106: 0.9295403 0.9319402 0.9321106 0.9340412 0.9350415 :EIG00111: 0.9355605 0.9365674 0.9380800 0.9409630 0.9417049 :EIG00116: 0.9427188 0.9443330 0.9465166 0.9486117 0.9565489 :EIG00121: 0.9574854 0.9703350 0.9789250 0.9807739 0.9870702 :EIG00126: 0.9972669 0.9981489 1.0031204 1.0146211 1.0241531 :EIG00131: 1.0617097 1.0708683 1.0829983 1.0833800 1.0885121 :EIG00136: 1.0958998 1.1122631 1.1206375 1.1399476 1.1684561 :EIG00141: 1.1742589 1.1861896 1.1873719 1.1909297 1.1980386 :EIG00146: 1.2018661 1.2135409 1.2180495 1.2204361 1.3607611 :EIG00151: 1.4332731 1.4347419 1.4931730 1.5252722 1.5649496 :EIG00156: 1.6579573 1.6636425 1.6924892 1.6977671 1.6988715 :EIG00161: 1.7075168 1.7127928 1.7273119 1.7561534 1.7776851 :EIG00166: 1.7823943 1.7871593 1.7911300 1.8017673 1.8268304 :EIG00171: 1.8414171 1.8625741 1.8735690 1.8864625 1.9159408 :EIG00176: 1.9335966 1.9502413 1.9566935 1.9667777 1.9919297 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542865 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9455 1.4805 0.0375 1.9804 1.9821 1.9830 0.2501 0.2816 0.4833 0.2915 0.1741 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4389 5.7788 -1.7152 0.0502 -0.5980 0.0056 -0.5886 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: 0.0853 0.3553 0.1667 0.3701 1.4302 0.6203 0.0319 0.3991 QXX QXY QYY QZZ UP TO R :VZZ001: -1.96975 1.60764 -0.92515 2.89490 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691338 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3681 0.1678 1.7425 1.7390 1.7390 0.0639 0.0805 0.0675 0.0756 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6387 4.9430 -0.4496 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4495 0.2775 0.4550 0.3538 0.4339 0.1631 0.4650 QXX QXY QYY QZZ UP TO R :VZZ002: -3.45709 -9.59022 1.71134 1.74575 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732969 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7052 4.0055 0.0169 0.0041 1.3394 1.3301 1.3359 0.0051 0.0024 0.0015 0.0028 0.0051 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: 1.6910 -0.6244 0.0428 -0.8100 0.0065 -1.2716 0.0018 -1.5280 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: 0.0141 0.3954 3.9627 0.4083 0.0104 0.6029 0.0023 0.5740 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55266 0.06637 -0.03791 0.59057 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729304 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0038 0.0159 0.0039 1.3363 1.3355 1.3320 0.0031 0.0026 0.0028 0.0041 0.0033 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: 1.6903 -0.6248 0.0398 -0.8225 0.0061 -1.2963 0.0017 -1.5549 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: 0.0142 0.3915 3.9640 0.4096 0.0098 0.5954 0.0021 0.5629 QXX QXY QYY QZZ UP TO R :VZZ004: 0.03376 -0.46001 -0.40444 0.37067 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.066099 :SUM : SUM OF EIGENVALUES = -75.077829465 :XSUM : SUM OF EIGENVALUES = -107.178342667 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24377692413 Phidc= 5.3728825197 Eimp-TrlogGimp= 2.40848642632 Tr(Sigma*G)/2-Phidc= -4.12910559557 = 8.74066321601 sum_i Sigma_oo(i)*n(i)/2= 4.44530705962 *n/2= 4.69625566039 :EORB -1.21393476107 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.639182792 Ry :2S 001: 2S -38.328240552 Ry :2PP001: 2P* -31.796591988 Ry :2P 001: 2P -31.372522629 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 12.283009368 3.390575789 -11.805774645 0.000000000 :1S 002: 1S -2844.608934999 Ry :2S 002: 2S -451.593782921 Ry :2PP002: 2P* -425.808041152 Ry :2P 002: 2P -395.442710987 Ry :3S 002: 3S -95.598105082 Ry :3PP002: 3P* -84.732167886 Ry :3P 002: 3P -78.813653271 Ry :3DD002: 3D* -59.791946790 Ry :3D 002: 3D -58.525776868 Ry :4S 002: 4S -18.303239355 Ry :4PP002: 4P* -14.306393131 Ry :4P 002: 4P -13.048579527 Ry :4DD002: 4D* -6.500055874 Ry :4D 002: 4D -6.281918322 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.068213116 11.432659926 24.535330613 0.000000000 :1S 003: 1S -36.454224061 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.782692228 5.902898687 7.801558591 -16.033745601 :1S 004: 1S -36.455770949 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838161 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.611720 0.000000 8473.912680 8571.524400 :RTO002: 2 491.084542 0.000000 537553.491128 538044.575671 :RTO003: 3 14.975727 0.000000 304.059998 319.035725 :RTO004: 4 14.969267 0.000000 304.061554 319.030822 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3627256 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5428652 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6897192 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7329694 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293037 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05937 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3159032 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5404859 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6898297 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327841 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7289623 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021633 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001509 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002202 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003884 :DIS : CHARGE DISTANCE ( 0.0021633 for atom 1 spin 1) 0.0006623 :BIG check (qbig,qrms,qtot) 0.721D-03 0.711D-03 0.662D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.394920123521727E-008 20 :PLANE: INTERSTITIAL TOTAL 55.62695 DISTAN 0.425D-02 % :CHARG: CLM CHARGE TOTAL 1.27514 DISTAN 0.241D-01 % :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.222D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 74 :INFO : Bounds 0.101D+00 0.200D+00 0.535D+01 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 2.225 RED 0.982 PRED 0.022 NEXT 0.019 :INFO : DMIXM and Projections 0.101D+00 0.187D-01 :DIRP : |BROYD|= 0.754D-04 |PRATT|= 0.108D-02 ANGLE= 117.5 DEGREES :DIRB : |BROYD|= 0.198D-03 |PRATT|= 0.272D-02 ANGLE= 95.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3159389 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5404941 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6898191 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327789 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7289616 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73731940 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1.532 -1.417 -0.581 0.000 partial forces :FOR003: 3.ATOM 29.009 -28.278 -6.471 0.000 partial forces :FOR004: 4.ATOM 27.733 -11.111 -18.602 17.309 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.581 0.000 -1.417 partial forces :FCA003: 3.ATOM -6.471 0.000 -28.278 partial forces :FCA004: 4.ATOM -11.111 -18.602 17.309 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 -0.581172472 0.000000000 -1.417170361 partial forces :FGL003: 3.ATOM -6.471395261 0.000000000 -28.277968315 partial forces :FGL004: 4.ATOM -11.111478332 -18.602150817 17.308778468 partial forces ------- LaTiO3.scf0 -------- --------- :ITE097: 97. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23798E+00 :EFG001: EFG = -3.24701 *10**21 V / m**2 V20 TOT/SRF= 2.59359 0.06253 V22 TOT/SRF= -0.51650 -0.01904 V22M TOT/SRF= 1.66514 0.01840 V21 TOT/SRF= -0.21998 -0.00082 V21M TOT/SRF= 0.03283 -0.00451 -2.01391 1.66514 -0.21998 -3.24701 0.00000 0.00000 1.66514 -0.98091 0.03283 0.00000 0.24208 0.00000 -0.21998 0.03283 2.99481 0.00000 0.00000 3.00493 MAIN DIRECTIONS OF THE EFG 1.0000 0.7335 -0.0477 -0.7354 1.0000 -0.0117 0.0391 0.0467 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 36.3 :ETA001: ASYMM. ETA = 0.85089 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25915E+00 :EFG002: EFG = -10.82177 *10**21 V / m**2 V20 TOT/SRF= 1.51210 0.00501 V22 TOT/SRF= -2.58266 -0.00694 V22M TOT/SRF= -9.60769 -0.03067 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.45567 -9.60769 0.00000 -10.82177 0.00000 0.00000 -9.60769 1.70965 0.00000 0.00000 9.07575 0.00000 0.00000 0.00000 1.74602 0.00000 0.00000 1.74602 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7667 0.0000 0.7667 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.67731 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71609E+00 :EFG003: EFG = 1.42355 *10**21 V / m**2 V20 TOT/SRF= 1.23283 0.64669 V22 TOT/SRF= -0.13084 0.10717 V22M TOT/SRF= 0.13751 0.06181 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84262 0.13751 0.00000 -0.90159 0.00000 0.00000 0.13751 -0.58093 0.00000 0.00000 -0.52197 0.00000 0.00000 0.00000 1.42355 0.00000 0.00000 1.42355 MAIN DIRECTIONS OF THE EFG 1.0000 0.4288 0.0000 -0.4288 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.2 :ETA003: ASYMM. ETA = 0.26667 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71776E+00 :EFG004: EFG = -1.50990 *10**21 V / m**2 V20 TOT/SRF= 0.49406 0.15613 V22 TOT/SRF= 0.55275 0.29665 V22M TOT/SRF= -0.38533 0.05892 V21 TOT/SRF= 0.92248 0.55312 V21M TOT/SRF= 0.77075 -0.02770 0.26750 -0.38533 0.92248 1.41319 0.00000 0.00000 -0.38533 -0.83799 0.77075 0.00000 0.09670 0.00000 0.92248 0.77075 0.57049 0.00000 0.00000 -1.50990 MAIN DIRECTIONS OF THE EFG 0.7322 1.0000 0.5314 0.2171 -0.8618 1.0000 1.0000 -0.5451 -0.6061 :ANG004: ANGLE WITH OLD X-AXIS = 57.1 :ETA004: ASYMM. ETA = 0.87191 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 12.459276701 -4.942996452 11.436798590 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.421506348 -39.752055745 -31.017775008 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.836172959 -17.026220718 -26.418337019 33.363663299 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1727572E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1727572E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5089323E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5089323E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9007526E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9007526E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8212481E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8212481E-03 :DEN : DENSITY INTEGRAL = -29861.90605672 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92184 -0.92184 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31338 -0.31338 :VZERO:v0,v0c,v0x -1.81642 -0.92184 -0.89458 v5,v5c,v5x -1.81642 -0.92184 -0.89458 :VZERY:v0,v0c,v0x -1.23890 -0.31338 -0.92552 v5,v5c,v5x -1.23890 -0.31338 -0.92552 :VZERX:v0,v0c,v0x -1.85486 -0.95748 -0.89739 v5,v5c,v5x -1.85486 -0.95748 -0.89739 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5261 E(BOTTOM)= -3.821 E(TOP)= -3.232 2 3 182 LOCAL ORBITAL :E1_0001: E( 1)= -1.7884 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 182 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6844 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 183 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3676 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 192 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6029 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 193 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6027 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 193 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4704954 -3.4701728 -3.4698782 -3.4695724 -1.7499275 :EIG00006: -1.7496029 -1.7452330 -1.7448640 -1.7351333 -1.7344862 :EIG00011: -1.7310341 -1.7298866 -1.7185052 -1.7163556 -1.7151655 :EIG00016: -1.7130937 -1.6524753 -1.6463757 -1.6447961 -1.6417472 :EIG00021: -0.7226788 -0.6788539 -0.6740796 -0.6599246 -0.6574550 :EIG00026: -0.6527474 -0.6371901 -0.6343662 -0.6216495 -0.6183693 :EIG00031: -0.6045927 -0.6035516 -0.4583325 -0.4568122 -0.4538633 :EIG00036: -0.4505363 -0.4389214 -0.4320656 -0.4299675 -0.4276486 :EIG00041: -0.4251480 -0.3977248 -0.3785020 -0.3763547 0.2629892 :EIG00046: 0.2642124 0.2754126 0.2872902 0.3230382 0.3234818 :EIG00051: 0.3272184 0.3514960 0.3533285 0.3572126 0.3617510 :EIG00056: 0.3641264 0.3746399 0.3795758 0.3858046 0.3904525 :EIG00061: 0.3947298 0.3984386 0.4062275 0.4251118 0.4458712 :EIG00066: 0.4497998 0.4534712 0.4666860 0.4710092 0.4743098 :EIG00071: 0.4909546 0.5031039 0.5073204 0.5106218 0.5161826 :EIG00076: 0.5205426 0.5321989 0.5423997 0.5466414 0.5505766 :EIG00081: 0.7715151 0.7747587 0.7814961 0.7979280 0.8550132 :EIG00086: 0.8658389 0.8792540 0.8833229 0.8910246 0.8922536 :EIG00091: 0.8949908 0.8961638 0.9013193 0.9030813 0.9048890 :EIG00096: 0.9107440 0.9123845 0.9152908 0.9176491 0.9204759 :EIG00101: 0.9206539 0.9226637 0.9238010 0.9251963 0.9262316 :EIG00106: 0.9295355 0.9319350 0.9321057 0.9340386 0.9350362 :EIG00111: 0.9355558 0.9365644 0.9380746 0.9409586 0.9417007 :EIG00116: 0.9427142 0.9443279 0.9465122 0.9486126 0.9565510 :EIG00121: 0.9574832 0.9703354 0.9789285 0.9807795 0.9870771 :EIG00126: 0.9972710 0.9981482 1.0031222 1.0146263 1.0241518 :EIG00131: 1.0617098 1.0708674 1.0829982 1.0833865 1.0885131 :EIG00136: 1.0959002 1.1122649 1.1206392 1.1399482 1.1684544 :EIG00141: 1.1742568 1.1861953 1.1873735 1.1909370 1.1980442 :EIG00146: 1.2018693 1.2135404 1.2180492 1.2204352 1.3607621 :EIG00151: 1.4332738 1.4347428 1.4931733 1.5252723 1.5649499 :EIG00156: 1.6579575 1.6636432 1.6924904 1.6977688 1.6988729 :EIG00161: 1.7075182 1.7127940 1.7273119 1.7561559 1.7776885 :EIG00166: 1.7823957 1.7871621 1.7911316 1.8017706 1.8268321 :EIG00171: 1.8414189 1.8625749 1.8735696 1.8864631 1.9159425 :EIG00176: 1.9335983 1.9502427 1.9566949 1.9667784 1.9919315 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.543005 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9457 1.4804 0.0375 1.9805 1.9821 1.9831 0.2501 0.2815 0.4832 0.2915 0.1741 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4389 5.7790 -1.7152 0.0502 -0.5980 0.0056 -0.5886 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: 0.0853 0.3553 0.1667 0.3701 1.4302 0.6203 0.0319 0.3991 QXX QXY QYY QZZ UP TO R :VZZ001: -1.96980 1.60755 -0.92494 2.89474 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691253 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3681 0.1679 1.7425 1.7390 1.7390 0.0639 0.0805 0.0675 0.0756 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6387 4.9429 -0.4496 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4495 0.2775 0.4550 0.3538 0.4339 0.1631 0.4650 QXX QXY QYY QZZ UP TO R :VZZ002: -3.45696 -9.59026 1.71127 1.74569 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732966 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7052 4.0055 0.0169 0.0041 1.3394 1.3301 1.3359 0.0051 0.0024 0.0015 0.0028 0.0051 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: 1.6910 -0.6244 0.0428 -0.8100 0.0065 -1.2716 0.0018 -1.5280 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: 0.0141 0.3954 3.9627 0.4083 0.0104 0.6029 0.0023 0.5740 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55260 0.06639 -0.03780 0.59040 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729314 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0038 0.0159 0.0039 1.3363 1.3355 1.3320 0.0031 0.0026 0.0028 0.0041 0.0033 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: 1.6903 -0.6248 0.0398 -0.8225 0.0061 -1.2963 0.0017 -1.5549 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: 0.0142 0.3915 3.9640 0.4096 0.0098 0.5954 0.0021 0.5629 QXX QXY QYY QZZ UP TO R :VZZ004: 0.03371 -0.46003 -0.40433 0.37062 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.065992 :SUM : SUM OF EIGENVALUES = -75.077365708 :XSUM : SUM OF EIGENVALUES = -107.177543923 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24377692413 Phidc= 5.3728825197 Eimp-TrlogGimp= 2.40848642632 Tr(Sigma*G)/2-Phidc= -4.12910559557 = 8.74066321601 sum_i Sigma_oo(i)*n(i)/2= 4.44530705962 *n/2= 4.69625566039 :EORB -1.21393476107 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.639155471 Ry :2S 001: 2S -38.328220720 Ry :2PP001: 2P* -31.796571241 Ry :2P 001: 2P -31.372501946 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 12.490311719 3.506874203 -11.987898905 0.000000000 :1S 002: 1S -2844.608940695 Ry :2S 002: 2S -451.593789722 Ry :2PP002: 2P* -425.808047725 Ry :2P 002: 2P -395.442717640 Ry :3S 002: 3S -95.598113358 Ry :3PP002: 3P* -84.732176096 Ry :3P 002: 3P -78.813661529 Ry :3DD002: 3D* -59.791954900 Ry :3D 002: 3D -58.525784999 Ry :4S 002: 4S -18.303247302 Ry :4PP002: 4P* -14.306400982 Ry :4P 002: 4P -13.048587274 Ry :4DD002: 4D* -6.500063338 Ry :4D 002: 4D -6.281925778 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.074098625 11.440706753 24.538073383 0.000000000 :1S 003: 1S -36.454220383 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.788196727 5.904699094 7.804377394 -16.038159444 :1S 004: 1S -36.455758990 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838162 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.611690 0.000000 8473.912571 8571.524261 :RTO002: 2 491.076476 0.000000 537553.491047 538044.567524 :RTO003: 3 14.975680 0.000000 304.059991 319.035671 :RTO004: 4 14.969455 0.000000 304.061542 319.030996 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3627583 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5430047 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6896350 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7329662 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293136 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05969 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3159389 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5404941 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6898191 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327789 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7289616 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022901 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001733 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002163 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003874 :DIS : CHARGE DISTANCE ( 0.0022901 for atom 1 spin 1) 0.0006909 :BIG check (qbig,qrms,qtot) 0.763D-03 0.750D-03 0.691D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.448451926294853E-008 20 :PLANE: INTERSTITIAL TOTAL 55.62702 DISTAN 0.433D-02 % :CHARG: CLM CHARGE TOTAL 1.27514 DISTAN 0.249D-01 % :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.222D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 75 :INFO : Bounds 0.977D-01 0.200D+00 0.598D+01 0.977D-01 :DIRM : MEMORY 8/8 RESCALE 2.219 RED 1.029 PRED 0.019 NEXT 0.017 :INFO : DMIXM and Projections 0.977D-01 0.167D-01 :DIRP : |BROYD|= 0.104D-03 |PRATT|= 0.107D-02 ANGLE= 154.3 DEGREES :DIRB : |BROYD|= 0.166D-03 |PRATT|= 0.272D-02 ANGLE= 132.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3160435 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5404911 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6898081 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327743 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7289578 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73741527 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1.538 -1.436 -0.551 0.000 partial forces :FOR003: 3.ATOM 29.043 -28.311 -6.480 0.000 partial forces :FOR004: 4.ATOM 27.755 -11.122 -18.614 17.326 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.551 0.000 -1.436 partial forces :FCA003: 3.ATOM -6.480 0.000 -28.311 partial forces :FCA004: 4.ATOM -11.122 -18.614 17.326 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -0.551100315 0.000000000 -1.436122249 partial forces :FGL003: 3.ATOM -6.479701625 0.000000000 -28.311348992 partial forces :FGL004: 4.ATOM -11.121521624 -18.613959625 17.325503855 partial forces ------- LaTiO3.scf0 -------- --------- :ITE098: 98. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23798E+00 :EFG001: EFG = -3.24750 *10**21 V / m**2 V20 TOT/SRF= 2.59395 0.06254 V22 TOT/SRF= -0.51646 -0.01903 V22M TOT/SRF= 1.66545 0.01841 V21 TOT/SRF= -0.21994 -0.00082 V21M TOT/SRF= 0.03271 -0.00451 -2.01408 1.66545 -0.21994 -3.24750 0.00000 0.00000 1.66545 -0.98115 0.03271 0.00000 0.24215 0.00000 -0.21994 0.03271 2.99523 0.00000 0.00000 3.00534 MAIN DIRECTIONS OF THE EFG 1.0000 0.7336 -0.0477 -0.7354 1.0000 -0.0117 0.0391 0.0467 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 36.3 :ETA001: ASYMM. ETA = 0.85087 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25915E+00 :EFG002: EFG = -10.82176 *10**21 V / m**2 V20 TOT/SRF= 1.51221 0.00501 V22 TOT/SRF= -2.58255 -0.00694 V22M TOT/SRF= -9.60764 -0.03067 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.45563 -9.60764 0.00000 -10.82176 0.00000 0.00000 -9.60764 1.70948 0.00000 0.00000 9.07561 0.00000 0.00000 0.00000 1.74615 0.00000 0.00000 1.74615 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7667 0.0000 0.7667 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.67729 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71609E+00 :EFG003: EFG = 1.42327 *10**21 V / m**2 V20 TOT/SRF= 1.23258 0.64669 V22 TOT/SRF= -0.13076 0.10717 V22M TOT/SRF= 0.13750 0.06181 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84240 0.13750 0.00000 -0.90138 0.00000 0.00000 0.13750 -0.58087 0.00000 0.00000 -0.52188 0.00000 0.00000 0.00000 1.42327 0.00000 0.00000 1.42327 MAIN DIRECTIONS OF THE EFG 1.0000 0.4290 0.0000 -0.4290 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.2 :ETA003: ASYMM. ETA = 0.26664 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71776E+00 :EFG004: EFG = -1.50973 *10**21 V / m**2 V20 TOT/SRF= 0.49400 0.15613 V22 TOT/SRF= 0.55268 0.29665 V22M TOT/SRF= -0.38531 0.05892 V21 TOT/SRF= 0.92224 0.55312 V21M TOT/SRF= 0.77073 -0.02770 0.26746 -0.38531 0.92224 1.41293 0.00000 0.00000 -0.38531 -0.83789 0.77073 0.00000 0.09681 0.00000 0.92224 0.77073 0.57043 0.00000 0.00000 -1.50973 MAIN DIRECTIONS OF THE EFG 0.7321 1.0000 0.5313 0.2171 -0.8617 1.0000 1.0000 -0.5450 -0.6061 :ANG004: ANGLE WITH OLD X-AXIS = 57.1 :ETA004: ASYMM. ETA = 0.87176 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 12.399206638 -4.994759444 11.348687297 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.429977595 -39.766380237 -31.013184988 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.830386882 -17.026495858 -26.409109539 33.362879581 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1727580E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1727580E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5089327E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5089327E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9007753E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9007753E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8212558E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8212558E-03 :DEN : DENSITY INTEGRAL = -29861.90499633 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92184 -0.92184 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31338 -0.31338 :VZERO:v0,v0c,v0x -1.81643 -0.92184 -0.89459 v5,v5c,v5x -1.81643 -0.92184 -0.89459 :VZERY:v0,v0c,v0x -1.23890 -0.31338 -0.92552 v5,v5c,v5x -1.23890 -0.31338 -0.92552 :VZERX:v0,v0c,v0x -1.85487 -0.95748 -0.89739 v5,v5c,v5x -1.85487 -0.95748 -0.89739 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5261 E(BOTTOM)= -3.821 E(TOP)= -3.232 2 3 185 LOCAL ORBITAL :E1_0001: E( 1)= -1.7884 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 181 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6844 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 182 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3676 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 190 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6029 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 187 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6027 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 193 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4704931 -3.4701705 -3.4698760 -3.4695702 -1.7499272 :EIG00006: -1.7496026 -1.7452326 -1.7448636 -1.7351308 -1.7344841 :EIG00011: -1.7310323 -1.7298845 -1.7185006 -1.7163507 -1.7151614 :EIG00016: -1.7130890 -1.6524780 -1.6463782 -1.6447988 -1.6417499 :EIG00021: -0.7226783 -0.6788528 -0.6740786 -0.6599236 -0.6574536 :EIG00026: -0.6527465 -0.6371895 -0.6343653 -0.6216485 -0.6183679 :EIG00031: -0.6045916 -0.6035502 -0.4583339 -0.4568136 -0.4538648 :EIG00036: -0.4505379 -0.4389233 -0.4320671 -0.4299690 -0.4276501 :EIG00041: -0.4251493 -0.3977259 -0.3785032 -0.3763560 0.2629911 :EIG00046: 0.2642134 0.2754143 0.2872928 0.3230395 0.3234843 :EIG00051: 0.3272198 0.3514971 0.3533295 0.3572136 0.3617521 :EIG00056: 0.3641275 0.3746413 0.3795771 0.3858057 0.3904537 :EIG00061: 0.3947317 0.3984401 0.4062284 0.4251136 0.4458728 :EIG00066: 0.4498022 0.4534725 0.4666871 0.4710106 0.4743108 :EIG00071: 0.4909558 0.5031049 0.5073215 0.5106225 0.5161835 :EIG00076: 0.5205432 0.5321997 0.5424007 0.5466429 0.5505777 :EIG00081: 0.7715176 0.7747608 0.7814976 0.7979296 0.8550143 :EIG00086: 0.8658399 0.8792549 0.8833232 0.8910225 0.8922529 :EIG00091: 0.8949896 0.8961618 0.9013169 0.9030799 0.9048853 :EIG00096: 0.9107407 0.9123814 0.9152869 0.9176447 0.9204720 :EIG00101: 0.9206497 0.9226596 0.9237972 0.9251941 0.9262274 :EIG00106: 0.9295315 0.9319310 0.9321020 0.9340355 0.9350319 :EIG00111: 0.9355518 0.9365611 0.9380705 0.9409551 0.9416972 :EIG00116: 0.9427104 0.9443236 0.9465085 0.9486115 0.9565506 :EIG00121: 0.9574814 0.9703346 0.9789290 0.9807802 0.9870787 :EIG00126: 0.9972721 0.9981477 1.0031227 1.0146276 1.0241516 :EIG00131: 1.0617105 1.0708672 1.0829986 1.0833886 1.0885136 :EIG00136: 1.0959002 1.1122654 1.1206401 1.1399484 1.1684540 :EIG00141: 1.1742564 1.1861961 1.1873735 1.1909377 1.1980456 :EIG00146: 1.2018701 1.2135402 1.2180489 1.2204348 1.3607630 :EIG00151: 1.4332747 1.4347438 1.4931738 1.5252732 1.5649509 :EIG00156: 1.6579583 1.6636436 1.6924915 1.6977702 1.6988743 :EIG00161: 1.7075197 1.7127953 1.7273126 1.7561572 1.7776901 :EIG00166: 1.7823971 1.7871637 1.7911330 1.8017725 1.8268332 :EIG00171: 1.8414206 1.8625759 1.8735705 1.8864636 1.9159442 :EIG00176: 1.9336001 1.9502444 1.9566968 1.9667800 1.9919331 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542948 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9456 1.4804 0.0375 1.9805 1.9821 1.9830 0.2501 0.2815 0.4832 0.2915 0.1741 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4389 5.7789 -1.7152 0.0502 -0.5980 0.0056 -0.5886 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: 0.0853 0.3553 0.1667 0.3701 1.4302 0.6203 0.0319 0.3991 QXX QXY QYY QZZ UP TO R :VZZ001: -1.96968 1.60740 -0.92484 2.89452 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691306 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3681 0.1679 1.7425 1.7390 1.7390 0.0639 0.0805 0.0675 0.0756 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6387 4.9430 -0.4496 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4495 0.2775 0.4550 0.3539 0.4339 0.1631 0.4650 QXX QXY QYY QZZ UP TO R :VZZ002: -3.45687 -9.59026 1.71119 1.74568 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732959 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7052 4.0055 0.0169 0.0041 1.3394 1.3301 1.3359 0.0051 0.0024 0.0015 0.0028 0.0051 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: 1.6910 -0.6244 0.0428 -0.8100 0.0065 -1.2716 0.0018 -1.5280 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: 0.0141 0.3954 3.9627 0.4083 0.0104 0.6029 0.0023 0.5740 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55258 0.06639 -0.03777 0.59035 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729312 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0038 0.0159 0.0039 1.3363 1.3355 1.3320 0.0031 0.0026 0.0028 0.0041 0.0033 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: 1.6903 -0.6248 0.0398 -0.8225 0.0061 -1.2963 0.0017 -1.5549 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: 0.0142 0.3915 3.9640 0.4096 0.0098 0.5954 0.0021 0.5629 QXX QXY QYY QZZ UP TO R :VZZ004: 0.03372 -0.46005 -0.40432 0.37060 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.065958 :SUM : SUM OF EIGENVALUES = -75.077246546 :XSUM : SUM OF EIGENVALUES = -107.177291583 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24377692413 Phidc= 5.3728825197 Eimp-TrlogGimp= 2.40848642632 Tr(Sigma*G)/2-Phidc= -4.12910559557 = 8.74066321601 sum_i Sigma_oo(i)*n(i)/2= 4.44530705962 *n/2= 4.69625566039 :EORB -1.21393476107 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.639147510 Ry :2S 001: 2S -38.328217579 Ry :2PP001: 2P* -31.796567590 Ry :2P 001: 2P -31.372498328 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 12.427323634 3.548207629 -11.910020795 0.000000000 :1S 002: 1S -2844.608949912 Ry :2S 002: 2S -451.593798526 Ry :2PP002: 2P* -425.808056610 Ry :2P 002: 2P -395.442726495 Ry :3S 002: 3S -95.598121419 Ry :3PP002: 3P* -84.732184193 Ry :3P 002: 3P -78.813669584 Ry :3DD002: 3D* -59.791963060 Ry :3D 002: 3D -58.525793145 Ry :4S 002: 4S -18.303254063 Ry :4PP002: 4P* -14.306407648 Ry :4P 002: 4P -13.048593823 Ry :4DD002: 4D* -6.500069601 Ry :4D 002: 4D -6.281931998 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.075295313 11.444477822 24.537635250 0.000000000 :1S 003: 1S -36.454219701 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.788017599 5.905244426 7.803010925 -16.038413702 :1S 004: 1S -36.455758647 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838162 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.611761 0.000000 8473.912509 8571.524270 :RTO002: 2 491.081429 0.000000 537553.491387 538044.572816 :RTO003: 3 14.975610 0.000000 304.059990 319.035600 :RTO004: 4 14.969431 0.000000 304.061539 319.030970 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3627280 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5429483 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6896876 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7329586 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293116 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05960 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3160435 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5404911 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6898081 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327743 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7289578 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022412 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001400 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002128 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003883 :DIS : CHARGE DISTANCE ( 0.0022412 for atom 1 spin 1) 0.0006741 :BIG check (qbig,qrms,qtot) 0.747D-03 0.734D-03 0.674D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.460632236763205E-008 20 :PLANE: INTERSTITIAL TOTAL 55.62732 DISTAN 0.435D-02 % :CHARG: CLM CHARGE TOTAL 1.27514 DISTAN 0.247D-01 % :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.220D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 76 :INFO : Bounds 0.983D-01 0.200D+00 0.401D+01 0.983D-01 :DIRM : MEMORY 8/8 RESCALE 2.203 RED 0.994 PRED 0.017 NEXT 0.025 :INFO : DMIXM and Projections 0.983D-01 0.249D-01 :DIRP : |BROYD|= 0.149D-03 |PRATT|= 0.107D-02 ANGLE= 95.3 DEGREES :DIRB : |BROYD|= 0.418D-03 |PRATT|= 0.271D-02 ANGLE= 129.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3161922 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5404624 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6898200 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327700 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7289498 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73745169 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1.552 -1.447 -0.561 0.000 partial forces :FOR003: 3.ATOM 29.053 -28.322 -6.476 0.000 partial forces :FOR004: 4.ATOM 27.749 -11.121 -18.606 17.324 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.561 0.000 -1.447 partial forces :FCA003: 3.ATOM -6.476 0.000 -28.322 partial forces :FCA004: 4.ATOM -11.121 -18.606 17.324 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 -0.561333498 0.000000000 -1.446551815 partial forces :FGL003: 3.ATOM -6.475549738 0.000000000 -28.321902415 partial forces :FGL004: 4.ATOM -11.121251432 -18.606098614 17.324465879 partial forces ------- LaTiO3.scf0 -------- --------- :ITE099: 99. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23797E+00 :EFG001: EFG = -3.24777 *10**21 V / m**2 V20 TOT/SRF= 2.59377 0.06254 V22 TOT/SRF= -0.51558 -0.01902 V22M TOT/SRF= 1.66620 0.01842 V21 TOT/SRF= -0.21922 -0.00081 V21M TOT/SRF= 0.03167 -0.00453 -2.01310 1.66620 -0.21922 -3.24777 0.00000 0.00000 1.66620 -0.98193 0.03167 0.00000 0.24267 0.00000 -0.21922 0.03167 2.99503 0.00000 0.00000 3.00510 MAIN DIRECTIONS OF THE EFG 1.0000 0.7341 -0.0477 -0.7359 1.0000 -0.0120 0.0388 0.0470 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 36.3 :ETA001: ASYMM. ETA = 0.85056 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25915E+00 :EFG002: EFG = -10.82120 *10**21 V / m**2 V20 TOT/SRF= 1.51188 0.00501 V22 TOT/SRF= -2.58238 -0.00694 V22M TOT/SRF= -9.60730 -0.03067 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.45527 -9.60730 0.00000 -10.82120 0.00000 0.00000 -9.60730 1.70950 0.00000 0.00000 9.07543 0.00000 0.00000 0.00000 1.74577 0.00000 0.00000 1.74577 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7667 0.0000 0.7667 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.67734 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71609E+00 :EFG003: EFG = 1.42245 *10**21 V / m**2 V20 TOT/SRF= 1.23187 0.64669 V22 TOT/SRF= -0.13090 0.10717 V22M TOT/SRF= 0.13753 0.06182 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84212 0.13753 0.00000 -0.90109 0.00000 0.00000 0.13753 -0.58032 0.00000 0.00000 -0.52136 0.00000 0.00000 0.00000 1.42245 0.00000 0.00000 1.42245 MAIN DIRECTIONS OF THE EFG 1.0000 0.4288 0.0000 -0.4288 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.2 :ETA003: ASYMM. ETA = 0.26695 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71775E+00 :EFG004: EFG = -1.50924 *10**21 V / m**2 V20 TOT/SRF= 0.49368 0.15615 V22 TOT/SRF= 0.55245 0.29666 V22M TOT/SRF= -0.38528 0.05892 V21 TOT/SRF= 0.92150 0.55313 V21M TOT/SRF= 0.77069 -0.02770 0.26742 -0.38528 0.92150 1.41200 0.00000 0.00000 -0.38528 -0.83747 0.77069 0.00000 0.09724 0.00000 0.92150 0.77069 0.57005 0.00000 0.00000 -1.50924 MAIN DIRECTIONS OF THE EFG 0.7320 1.0000 0.5312 0.2172 -0.8614 1.0000 1.0000 -0.5448 -0.6061 :ANG004: ANGLE WITH OLD X-AXIS = 57.1 :ETA004: ASYMM. ETA = 0.87114 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 12.853307890 -5.001915192 11.840116896 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.460843554 -39.770222876 -31.058430491 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.860446523 -17.040274115 -26.436170139 33.375717547 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1727584E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1727584E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5089328E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5089328E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9009263E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9009263E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8213685E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8213685E-03 :DEN : DENSITY INTEGRAL = -29861.90571498 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92184 -0.92184 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31339 -0.31339 :VZERO:v0,v0c,v0x -1.81643 -0.92184 -0.89459 v5,v5c,v5x -1.81643 -0.92184 -0.89459 :VZERY:v0,v0c,v0x -1.23891 -0.31339 -0.92552 v5,v5c,v5x -1.23891 -0.31339 -0.92552 :VZERX:v0,v0c,v0x -1.85487 -0.95748 -0.89739 v5,v5c,v5x -1.85487 -0.95748 -0.89739 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5261 E(BOTTOM)= -3.821 E(TOP)= -3.232 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= -1.7884 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 182 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6844 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 185 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3676 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 195 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6029 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 188 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6027 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 189 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4705194 -3.4701968 -3.4699023 -3.4695965 -1.7499528 :EIG00006: -1.7496284 -1.7452583 -1.7448895 -1.7351543 -1.7345098 :EIG00011: -1.7310591 -1.7299100 -1.7185228 -1.7163719 -1.7151849 :EIG00016: -1.7131116 -1.6524675 -1.6463684 -1.6447881 -1.6417392 :EIG00021: -0.7226809 -0.6788550 -0.6740794 -0.6599243 -0.6574529 :EIG00026: -0.6527476 -0.6371934 -0.6343687 -0.6216515 -0.6183691 :EIG00031: -0.6045959 -0.6035530 -0.4583271 -0.4568059 -0.4538566 :EIG00036: -0.4505294 -0.4389144 -0.4320591 -0.4299612 -0.4276416 :EIG00041: -0.4251416 -0.3977203 -0.3784973 -0.3763500 0.2629860 :EIG00046: 0.2642091 0.2754073 0.2872906 0.3230296 0.3234791 :EIG00051: 0.3272101 0.3514943 0.3533260 0.3572092 0.3617483 :EIG00056: 0.3641244 0.3746394 0.3795730 0.3858016 0.3904509 :EIG00061: 0.3947300 0.3984361 0.4062254 0.4251130 0.4458718 :EIG00066: 0.4498010 0.4534716 0.4666855 0.4710122 0.4743083 :EIG00071: 0.4909553 0.5031036 0.5073208 0.5106180 0.5161781 :EIG00076: 0.5205386 0.5321969 0.5423976 0.5466407 0.5505743 :EIG00081: 0.7715041 0.7747470 0.7814800 0.7979118 0.8550027 :EIG00086: 0.8658288 0.8792493 0.8833138 0.8910295 0.8922485 :EIG00091: 0.8949891 0.8961620 0.9013239 0.9030785 0.9048961 :EIG00096: 0.9107502 0.9123892 0.9152987 0.9176574 0.9204838 :EIG00101: 0.9206624 0.9226714 0.9238080 0.9251984 0.9262392 :EIG00106: 0.9295420 0.9319419 0.9321128 0.9340398 0.9350438 :EIG00111: 0.9355621 0.9365683 0.9380821 0.9409640 0.9417069 :EIG00116: 0.9427204 0.9443353 0.9465180 0.9486102 0.9565458 :EIG00121: 0.9574864 0.9703353 0.9789214 0.9807655 0.9870648 :EIG00126: 0.9972648 0.9981502 1.0031201 1.0146190 1.0241562 :EIG00131: 1.0617122 1.0708713 1.0830007 1.0833779 1.0885139 :EIG00136: 1.0959014 1.1122638 1.1206381 1.1399474 1.1684592 :EIG00141: 1.1742626 1.1861833 1.1873716 1.1909192 1.1980368 :EIG00146: 1.2018668 1.2135435 1.2180518 1.2204391 1.3607630 :EIG00151: 1.4332764 1.4347449 1.4931747 1.5252731 1.5649509 :EIG00156: 1.6579603 1.6636440 1.6924899 1.6977678 1.6988725 :EIG00161: 1.7075178 1.7127937 1.7273137 1.7561539 1.7776853 :EIG00166: 1.7823967 1.7871604 1.7911311 1.8017679 1.8268309 :EIG00171: 1.8414161 1.8625752 1.8735703 1.8864634 1.9159417 :EIG00176: 1.9335984 1.9502423 1.9566946 1.9667789 1.9919299 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542932 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9455 1.4805 0.0375 1.9804 1.9821 1.9830 0.2501 0.2816 0.4833 0.2915 0.1741 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4389 5.7788 -1.7153 0.0502 -0.5980 0.0056 -0.5886 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: 0.0853 0.3553 0.1667 0.3701 1.4303 0.6203 0.0319 0.3991 QXX QXY QYY QZZ UP TO R :VZZ001: -1.96988 1.60721 -0.92480 2.89468 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691267 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3680 0.1678 1.7425 1.7390 1.7390 0.0639 0.0805 0.0675 0.0756 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6387 4.9429 -0.4496 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4495 0.2775 0.4550 0.3538 0.4339 0.1631 0.4650 QXX QXY QYY QZZ UP TO R :VZZ002: -3.45693 -9.59017 1.71099 1.74594 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732947 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0055 0.0169 0.0041 1.3394 1.3301 1.3359 0.0051 0.0024 0.0015 0.0028 0.0051 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: 1.6910 -0.6244 0.0428 -0.8100 0.0065 -1.2716 0.0018 -1.5280 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: 0.0141 0.3954 3.9627 0.4083 0.0104 0.6029 0.0023 0.5740 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55273 0.06636 -0.03809 0.59082 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729305 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0038 0.0159 0.0039 1.3363 1.3355 1.3320 0.0031 0.0026 0.0028 0.0041 0.0033 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: 1.6903 -0.6248 0.0398 -0.8225 0.0061 -1.2963 0.0017 -1.5549 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: 0.0142 0.3915 3.9640 0.4096 0.0098 0.5954 0.0021 0.5629 QXX QXY QYY QZZ UP TO R :VZZ004: 0.03388 -0.46003 -0.40463 0.37075 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.066194 :SUM : SUM OF EIGENVALUES = -75.077928730 :XSUM : SUM OF EIGENVALUES = -107.178479764 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24377692413 Phidc= 5.3728825197 Eimp-TrlogGimp= 2.40848642632 Tr(Sigma*G)/2-Phidc= -4.12910559557 = 8.74066321601 sum_i Sigma_oo(i)*n(i)/2= 4.44530705962 *n/2= 4.69625566039 :EORB -1.21393476107 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.639192574 Ry :2S 001: 2S -38.328255557 Ry :2PP001: 2P* -31.796606355 Ry :2P 001: 2P -31.372537037 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 12.840597836 3.555723466 -12.338467628 0.000000000 :1S 002: 1S -2844.608928355 Ry :2S 002: 2S -451.593778552 Ry :2PP002: 2P* -425.808036328 Ry :2P 002: 2P -395.442706327 Ry :3S 002: 3S -95.598103741 Ry :3PP002: 3P* -84.732166418 Ry :3P 002: 3P -78.813651894 Ry :3DD002: 3D* -59.791945121 Ry :3D 002: 3D -58.525775240 Ry :4S 002: 4S -18.303237528 Ry :4PP002: 4P* -14.306391238 Ry :4P 002: 4P -13.048577556 Ry :4DD002: 4D* -6.500053773 Ry :4D 002: 4D -6.281916198 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.077165621 11.431617740 24.545692370 0.000000000 :1S 003: 1S -36.454215099 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.782730745 5.903857109 7.801490750 -16.033470851 :1S 004: 1S -36.455764929 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838161 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.611783 0.000000 8473.912612 8571.524395 :RTO002: 2 491.078961 0.000000 537553.490720 538044.569681 :RTO003: 3 14.975550 0.000000 304.059985 319.035535 :RTO004: 4 14.969289 0.000000 304.061540 319.030829 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3627086 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5429317 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6896486 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7329470 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293054 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05926 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3161922 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5404624 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6898200 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327700 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7289498 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022465 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001737 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001964 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003857 :DIS : CHARGE DISTANCE ( 0.0022465 for atom 1 spin 1) 0.0006776 :BIG check (qbig,qrms,qtot) 0.749D-03 0.736D-03 0.678D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.420431947956586E-008 20 :PLANE: INTERSTITIAL TOTAL 55.62716 DISTAN 0.429D-02 % :CHARG: CLM CHARGE TOTAL 1.27514 DISTAN 0.248D-01 % :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.223D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 77 :INFO : Bounds 0.980D-01 0.200D+00 0.746D+01 0.980D-01 :DIRM : MEMORY 8/8 RESCALE 2.230 RED 1.003 PRED 0.025 NEXT 0.013 :INFO : DMIXM and Projections 0.980D-01 0.134D-01 :DIRP : |BROYD|= 0.260D-03 |PRATT|= 0.106D-02 ANGLE= 86.4 DEGREES :DIRB : |BROYD|= 0.649D-03 |PRATT|= 0.272D-02 ANGLE= 54.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3159584 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5404915 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6898165 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327809 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7289608 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73725314 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1.530 -1.446 -0.498 0.000 partial forces :FOR003: 3.ATOM 29.077 -28.339 -6.513 0.000 partial forces :FOR004: 4.ATOM 27.785 -11.136 -18.635 17.342 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.498 0.000 -1.446 partial forces :FCA003: 3.ATOM -6.513 0.000 -28.339 partial forces :FCA004: 4.ATOM -11.136 -18.635 17.342 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 -0.498350732 0.000000000 -1.446191726 partial forces :FGL003: 3.ATOM -6.512738121 0.000000000 -28.338605136 partial forces :FGL004: 4.ATOM -11.136417006 -18.634679389 17.342246696 partial forces ------- LaTiO3.scf0 -------- --------- :ITE100:100. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23798E+00 :EFG001: EFG = -3.24740 *10**21 V / m**2 V20 TOT/SRF= 2.59393 0.06253 V22 TOT/SRF= -0.51705 -0.01904 V22M TOT/SRF= 1.66514 0.01840 V21 TOT/SRF= -0.22021 -0.00083 V21M TOT/SRF= 0.03322 -0.00451 -2.01466 1.66514 -0.22021 -3.24740 0.00000 0.00000 1.66514 -0.98056 0.03322 0.00000 0.24206 0.00000 -0.22021 0.03322 2.99521 0.00000 0.00000 3.00534 MAIN DIRECTIONS OF THE EFG 1.0000 0.7333 -0.0477 -0.7351 1.0000 -0.0116 0.0392 0.0466 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 36.3 :ETA001: ASYMM. ETA = 0.85092 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25915E+00 :EFG002: EFG = -10.82207 *10**21 V / m**2 V20 TOT/SRF= 1.51237 0.00501 V22 TOT/SRF= -2.58268 -0.00694 V22M TOT/SRF= -9.60783 -0.03067 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.45585 -9.60783 0.00000 -10.82207 0.00000 0.00000 -9.60783 1.70952 0.00000 0.00000 9.07573 0.00000 0.00000 0.00000 1.74633 0.00000 0.00000 1.74633 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7667 0.0000 0.7667 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.67726 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71609E+00 :EFG003: EFG = 1.42408 *10**21 V / m**2 V20 TOT/SRF= 1.23329 0.64669 V22 TOT/SRF= -0.13072 0.10717 V22M TOT/SRF= 0.13750 0.06181 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84276 0.13750 0.00000 -0.90176 0.00000 0.00000 0.13750 -0.58132 0.00000 0.00000 -0.52232 0.00000 0.00000 0.00000 1.42408 0.00000 0.00000 1.42408 MAIN DIRECTIONS OF THE EFG 1.0000 0.4291 0.0000 -0.4291 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.2 :ETA003: ASYMM. ETA = 0.26645 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71776E+00 :EFG004: EFG = -1.51020 *10**21 V / m**2 V20 TOT/SRF= 0.49430 0.15613 V22 TOT/SRF= 0.55291 0.29665 V22M TOT/SRF= -0.38531 0.05892 V21 TOT/SRF= 0.92294 0.55312 V21M TOT/SRF= 0.77078 -0.02770 0.26753 -0.38531 0.92294 1.41381 0.00000 0.00000 -0.38531 -0.83830 0.77078 0.00000 0.09639 0.00000 0.92294 0.77078 0.57077 0.00000 0.00000 -1.51020 MAIN DIRECTIONS OF THE EFG 0.7322 1.0000 0.5314 0.2170 -0.8619 1.0000 1.0000 -0.5452 -0.6061 :ANG004: ANGLE WITH OLD X-AXIS = 57.1 :ETA004: ASYMM. ETA = 0.87235 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 11.971854577 -4.892817131 10.926373714 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.402131034 -39.750185028 -30.988668945 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.792726097 -17.015322234 -26.380280731 33.339666483 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1727588E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1727588E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5089309E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5089309E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9006592E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9006592E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8211722E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8211722E-03 :DEN : DENSITY INTEGRAL = -29861.90607952 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92184 -0.92184 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31338 -0.31338 :VZERO:v0,v0c,v0x -1.81642 -0.92184 -0.89458 v5,v5c,v5x -1.81642 -0.92184 -0.89458 :VZERY:v0,v0c,v0x -1.23890 -0.31338 -0.92552 v5,v5c,v5x -1.23890 -0.31338 -0.92552 :VZERX:v0,v0c,v0x -1.85487 -0.95748 -0.89739 v5,v5c,v5x -1.85487 -0.95748 -0.89739 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5261 E(BOTTOM)= -3.821 E(TOP)= -3.232 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= -1.7884 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 179 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6844 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 184 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3676 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 193 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 99 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6029 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 190 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6027 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 192 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4704940 -3.4701713 -3.4698768 -3.4695710 -1.7499261 :EIG00006: -1.7496015 -1.7452317 -1.7448626 -1.7351324 -1.7344850 :EIG00011: -1.7310327 -1.7298855 -1.7185032 -1.7163540 -1.7151633 :EIG00016: -1.7130917 -1.6524750 -1.6463753 -1.6447958 -1.6417469 :EIG00021: -0.7226777 -0.6788521 -0.6740776 -0.6599226 -0.6574525 :EIG00026: -0.6527456 -0.6371892 -0.6343649 -0.6216479 -0.6183670 :EIG00031: -0.6045912 -0.6035496 -0.4583316 -0.4568114 -0.4538623 :EIG00036: -0.4505355 -0.4389207 -0.4320646 -0.4299665 -0.4276477 :EIG00041: -0.4251471 -0.3977241 -0.3785011 -0.3763538 0.2629911 :EIG00046: 0.2642142 0.2754139 0.2872926 0.3230393 0.3234836 :EIG00051: 0.3272195 0.3514978 0.3533301 0.3572140 0.3617525 :EIG00056: 0.3641280 0.3746421 0.3795773 0.3858062 0.3904542 :EIG00061: 0.3947320 0.3984406 0.4062287 0.4251149 0.4458738 :EIG00066: 0.4498024 0.4534736 0.4666880 0.4710120 0.4743113 :EIG00071: 0.4909568 0.5031057 0.5073224 0.5106227 0.5161835 :EIG00076: 0.5205436 0.5322001 0.5424011 0.5466431 0.5505781 :EIG00081: 0.7715175 0.7747606 0.7814986 0.7979299 0.8550145 :EIG00086: 0.8658403 0.8792560 0.8833234 0.8910249 0.8922544 :EIG00091: 0.8949912 0.8961646 0.9013197 0.9030821 0.9048892 :EIG00096: 0.9107442 0.9123847 0.9152903 0.9176486 0.9204755 :EIG00101: 0.9206534 0.9226635 0.9238010 0.9251962 0.9262312 :EIG00106: 0.9295354 0.9319350 0.9321058 0.9340389 0.9350359 :EIG00111: 0.9355555 0.9365644 0.9380745 0.9409589 0.9417006 :EIG00116: 0.9427140 0.9443271 0.9465121 0.9486131 0.9565519 :EIG00121: 0.9574841 0.9703362 0.9789300 0.9807813 0.9870785 :EIG00126: 0.9972726 0.9981495 1.0031239 1.0146275 1.0241532 :EIG00131: 1.0617118 1.0708688 1.0830000 1.0833879 1.0885145 :EIG00136: 1.0959014 1.1122662 1.1206408 1.1399499 1.1684559 :EIG00141: 1.1742583 1.1861968 1.1873749 1.1909386 1.1980454 :EIG00146: 1.2018704 1.2135417 1.2180503 1.2204364 1.3607641 :EIG00151: 1.4332754 1.4347448 1.4931751 1.5252750 1.5649524 :EIG00156: 1.6579595 1.6636447 1.6924927 1.6977712 1.6988754 :EIG00161: 1.7075209 1.7127962 1.7273141 1.7561580 1.7776910 :EIG00166: 1.7823981 1.7871644 1.7911340 1.8017730 1.8268345 :EIG00171: 1.8414218 1.8625769 1.8735716 1.8864651 1.9159453 :EIG00176: 1.9336010 1.9502448 1.9566979 1.9667808 1.9919341 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542971 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9457 1.4804 0.0375 1.9805 1.9821 1.9830 0.2501 0.2815 0.4832 0.2915 0.1741 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4389 5.7789 -1.7152 0.0502 -0.5980 0.0056 -0.5886 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: 0.0853 0.3552 0.1667 0.3701 1.4302 0.6203 0.0319 0.3991 QXX QXY QYY QZZ UP TO R :VZZ001: -1.96967 1.60757 -0.92504 2.89471 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691249 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3681 0.1679 1.7425 1.7390 1.7390 0.0639 0.0805 0.0675 0.0756 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6387 4.9429 -0.4496 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4495 0.2775 0.4551 0.3538 0.4339 0.1631 0.4650 QXX QXY QYY QZZ UP TO R :VZZ002: -3.45694 -9.59035 1.71128 1.74565 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732949 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0055 0.0169 0.0041 1.3394 1.3301 1.3359 0.0051 0.0024 0.0015 0.0028 0.0051 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: 1.6910 -0.6244 0.0428 -0.8100 0.0065 -1.2716 0.0018 -1.5280 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: 0.0141 0.3954 3.9627 0.4083 0.0104 0.6029 0.0023 0.5740 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55260 0.06638 -0.03777 0.59037 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729313 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0038 0.0159 0.0039 1.3363 1.3355 1.3320 0.0031 0.0026 0.0028 0.0041 0.0033 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: 1.6903 -0.6248 0.0398 -0.8225 0.0061 -1.2963 0.0017 -1.5549 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: 0.0142 0.3915 3.9640 0.4096 0.0098 0.5954 0.0021 0.5629 QXX QXY QYY QZZ UP TO R :VZZ004: 0.03372 -0.46003 -0.40433 0.37061 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.065957 :SUM : SUM OF EIGENVALUES = -75.077147429 :XSUM : SUM OF EIGENVALUES = -107.177160209 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24377692413 Phidc= 5.3728825197 Eimp-TrlogGimp= 2.40848642632 Tr(Sigma*G)/2-Phidc= -4.12910559557 = 8.74066321601 sum_i Sigma_oo(i)*n(i)/2= 4.44530705962 *n/2= 4.69625566039 :EORB -1.21393476107 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.639147885 Ry :2S 001: 2S -38.328218507 Ry :2PP001: 2P* -31.796568518 Ry :2P 001: 2P -31.372499257 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 12.047332314 3.454959829 -11.541294055 0.000000000 :1S 002: 1S -2844.608944745 Ry :2S 002: 2S -451.593792899 Ry :2PP002: 2P* -425.808051091 Ry :2P 002: 2P -395.442720937 Ry :3S 002: 3S -95.598115036 Ry :3PP002: 3P* -84.732177832 Ry :3P 002: 3P -78.813663220 Ry :3DD002: 3D* -59.791956751 Ry :3D 002: 3D -58.525786829 Ry :4S 002: 4S -18.303248859 Ry :4PP002: 4P* -14.306402484 Ry :4P 002: 4P -13.048588722 Ry :4DD002: 4D* -6.500064613 Ry :4D 002: 4D -6.281927031 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.074384077 11.447095527 24.535408640 0.000000000 :1S 003: 1S -36.454218113 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.785334962 5.906167185 7.800567105 -16.036120219 :1S 004: 1S -36.455760997 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838162 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.611730 0.000000 8473.912503 8571.524233 :RTO002: 2 491.076119 0.000000 537553.491397 538044.567516 :RTO003: 3 14.975539 0.000000 304.059991 319.035531 :RTO004: 4 14.969427 0.000000 304.061544 319.030971 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3627294 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5429708 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6896302 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7329495 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293133 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05944 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3159584 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5404915 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6898165 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7289608 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022607 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001716 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002000 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003930 :DIS : CHARGE DISTANCE ( 0.0022607 for atom 1 spin 1) 0.0006837 :BIG check (qbig,qrms,qtot) 0.754D-03 0.741D-03 0.684D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.439890629830230E-008 20 :PLANE: INTERSTITIAL TOTAL 55.62749 DISTAN 0.431D-02 % :CHARG: CLM CHARGE TOTAL 1.27514 DISTAN 0.247D-01 % :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.227D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 78 :INFO : Bounds 0.984D-01 0.200D+00 0.452D+01 0.984D-01 :DIRM : MEMORY 8/8 RESCALE 2.271 RED 0.996 PRED 0.013 NEXT 0.022 :INFO : DMIXM and Projections 0.984D-01 0.221D-01 :DIRP : |BROYD|= 0.165D-03 |PRATT|= 0.110D-02 ANGLE= 80.6 DEGREES :DIRB : |BROYD|= 0.502D-03 |PRATT|= 0.272D-02 ANGLE= 78.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3158902 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5405165 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6897953 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327863 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7289647 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73745405 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1.564 -1.438 -0.615 0.000 partial forces :FOR003: 3.ATOM 29.029 -28.303 -6.453 0.000 partial forces :FOR004: 4.ATOM 27.713 -11.109 -18.580 17.304 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.615 0.000 -1.438 partial forces :FCA003: 3.ATOM -6.453 0.000 -28.303 partial forces :FCA004: 4.ATOM -11.109 -18.580 17.304 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 -0.614920341 0.000000000 -1.437857302 partial forces :FGL003: 3.ATOM -6.453260305 0.000000000 -28.303089501 partial forces :FGL004: 4.ATOM -11.109155049 -18.579713626 17.303546264 partial forces ------- LaTiO3.scf0 -------- --------- :ITE101:101. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23799E+00 :EFG001: EFG = -3.24723 *10**21 V / m**2 V20 TOT/SRF= 2.59360 0.06252 V22 TOT/SRF= -0.51616 -0.01901 V22M TOT/SRF= 1.66547 0.01841 V21 TOT/SRF= -0.21993 -0.00081 V21M TOT/SRF= 0.03273 -0.00453 -2.01358 1.66547 -0.21993 -3.24723 0.00000 0.00000 1.66547 -0.98126 0.03273 0.00000 0.24228 0.00000 -0.21993 0.03273 2.99483 0.00000 0.00000 3.00494 MAIN DIRECTIONS OF THE EFG 1.0000 0.7337 -0.0477 -0.7356 1.0000 -0.0117 0.0391 0.0467 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 36.3 :ETA001: ASYMM. ETA = 0.85077 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25914E+00 :EFG002: EFG = -10.82254 *10**21 V / m**2 V20 TOT/SRF= 1.51248 0.00501 V22 TOT/SRF= -2.58311 -0.00694 V22M TOT/SRF= -9.60814 -0.03067 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.45634 -9.60814 0.00000 -10.82254 0.00000 0.00000 -9.60814 1.70988 0.00000 0.00000 9.07608 0.00000 0.00000 0.00000 1.74646 0.00000 0.00000 1.74646 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7667 0.0000 0.7667 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.67725 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71609E+00 :EFG003: EFG = 1.42433 *10**21 V / m**2 V20 TOT/SRF= 1.23351 0.64667 V22 TOT/SRF= -0.13089 0.10717 V22M TOT/SRF= 0.13757 0.06182 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84306 0.13757 0.00000 -0.90206 0.00000 0.00000 0.13757 -0.58127 0.00000 0.00000 -0.52227 0.00000 0.00000 0.00000 1.42433 0.00000 0.00000 1.42433 MAIN DIRECTIONS OF THE EFG 1.0000 0.4289 0.0000 -0.4289 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.2 :ETA003: ASYMM. ETA = 0.26664 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71776E+00 :EFG004: EFG = -1.51036 *10**21 V / m**2 V20 TOT/SRF= 0.49448 0.15613 V22 TOT/SRF= 0.55309 0.29665 V22M TOT/SRF= -0.38527 0.05892 V21 TOT/SRF= 0.92317 0.55311 V21M TOT/SRF= 0.77075 -0.02770 0.26760 -0.38527 0.92317 1.41417 0.00000 0.00000 -0.38527 -0.83858 0.77075 0.00000 0.09619 0.00000 0.92317 0.77075 0.57097 0.00000 0.00000 -1.51036 MAIN DIRECTIONS OF THE EFG 0.7323 1.0000 0.5313 0.2169 -0.8618 1.0000 1.0000 -0.5454 -0.6060 :ANG004: ANGLE WITH OLD X-AXIS = 57.1 :ETA004: ASYMM. ETA = 0.87263 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 12.392302503 -5.031116862 11.325061785 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.401844247 -39.738279587 -31.003468176 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.795724501 -17.008721826 -26.380568958 33.346924084 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1727568E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1727568E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5089296E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5089296E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9006257E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9006257E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8210902E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8210902E-03 :DEN : DENSITY INTEGRAL = -29861.90348973 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92184 -0.92184 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31337 -0.31337 :VZERO:v0,v0c,v0x -1.81642 -0.92184 -0.89458 v5,v5c,v5x -1.81642 -0.92184 -0.89458 :VZERY:v0,v0c,v0x -1.23889 -0.31337 -0.92552 v5,v5c,v5x -1.23889 -0.31337 -0.92552 :VZERX:v0,v0c,v0x -1.85486 -0.95747 -0.89739 v5,v5c,v5x -1.85486 -0.95747 -0.89739 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5261 E(BOTTOM)= -3.821 E(TOP)= -3.232 2 3 183 LOCAL ORBITAL :E1_0001: E( 1)= -1.7883 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 177 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 105 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6844 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 186 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3676 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 190 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 101 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6029 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 193 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6027 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 191 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4704705 -3.4701478 -3.4698533 -3.4695475 -1.7499017 :EIG00006: -1.7495771 -1.7452068 -1.7448378 -1.7351095 -1.7344634 :EIG00011: -1.7310125 -1.7298634 -1.7184840 -1.7163328 -1.7151459 :EIG00016: -1.7130722 -1.6524894 -1.6463888 -1.6448104 -1.6417615 :EIG00021: -0.7226811 -0.6788521 -0.6740778 -0.6599233 -0.6574515 :EIG00026: -0.6527466 -0.6371918 -0.6343657 -0.6216480 -0.6183650 :EIG00031: -0.6045909 -0.6035477 -0.4583427 -0.4568225 -0.4538737 :EIG00036: -0.4505471 -0.4389336 -0.4320756 -0.4299779 -0.4276585 :EIG00041: -0.4251572 -0.3977337 -0.3785109 -0.3763639 0.2629935 :EIG00046: 0.2642129 0.2754157 0.2872997 0.3230419 0.3234917 :EIG00051: 0.3272226 0.3514975 0.3533294 0.3572134 0.3617516 :EIG00056: 0.3641280 0.3746435 0.3795788 0.3858052 0.3904549 :EIG00061: 0.3947347 0.3984405 0.4062280 0.4251187 0.4458758 :EIG00066: 0.4498081 0.4534746 0.4666878 0.4710150 0.4743102 :EIG00071: 0.4909574 0.5031055 0.5073231 0.5106210 0.5161823 :EIG00076: 0.5205414 0.5321991 0.5424009 0.5466446 0.5505784 :EIG00081: 0.7715290 0.7747735 0.7815100 0.7979428 0.8550261 :EIG00086: 0.8658460 0.8792588 0.8833322 0.8910150 0.8922557 :EIG00091: 0.8949899 0.8961590 0.9013088 0.9030782 0.9048736 :EIG00096: 0.9107302 0.9123729 0.9152746 0.9176315 0.9204596 :EIG00101: 0.9206367 0.9226473 0.9237860 0.9251902 0.9262150 :EIG00106: 0.9295205 0.9319191 0.9320901 0.9340287 0.9350195 :EIG00111: 0.9355407 0.9365533 0.9380579 0.9409454 0.9416869 :EIG00116: 0.9426997 0.9443114 0.9464984 0.9486107 0.9565517 :EIG00121: 0.9574749 0.9703336 0.9789341 0.9807903 0.9870909 :EIG00126: 0.9972773 0.9981434 1.0031236 1.0146369 1.0241465 :EIG00131: 1.0617078 1.0708619 1.0829959 1.0833993 1.0885129 :EIG00136: 1.0958976 1.1122645 1.1206400 1.1399475 1.1684476 :EIG00141: 1.1742491 1.1862032 1.1873721 1.1909481 1.1980534 :EIG00146: 1.2018725 1.2135350 1.2180434 1.2204286 1.3607612 :EIG00151: 1.4332721 1.4347417 1.4931713 1.5252715 1.5649489 :EIG00156: 1.6579563 1.6636399 1.6924921 1.6977711 1.6988747 :EIG00161: 1.7075205 1.7127950 1.7273108 1.7561585 1.7776923 :EIG00166: 1.7823966 1.7871658 1.7911331 1.8017757 1.8268344 :EIG00171: 1.8414212 1.8625760 1.8735703 1.8864639 1.9159448 :EIG00176: 1.9336004 1.9502448 1.9566973 1.9667793 1.9919334 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542850 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9456 1.4804 0.0375 1.9805 1.9821 1.9830 0.2500 0.2815 0.4832 0.2915 0.1741 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4389 5.7789 -1.7152 0.0502 -0.5980 0.0056 -0.5886 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: 0.0853 0.3552 0.1667 0.3701 1.4301 0.6203 0.0319 0.3991 QXX QXY QYY QZZ UP TO R :VZZ001: -1.96999 1.60729 -0.92483 2.89482 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691360 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3681 0.1679 1.7425 1.7390 1.7390 0.0639 0.0805 0.0675 0.0756 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6387 4.9430 -0.4496 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4495 0.2775 0.4551 0.3539 0.4339 0.1631 0.4650 QXX QXY QYY QZZ UP TO R :VZZ002: -3.45698 -9.59029 1.71111 1.74587 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732952 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7052 4.0055 0.0169 0.0041 1.3394 1.3301 1.3359 0.0051 0.0024 0.0015 0.0028 0.0051 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: 1.6910 -0.6244 0.0428 -0.8100 0.0065 -1.2716 0.0018 -1.5280 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: 0.0141 0.3954 3.9627 0.4083 0.0104 0.6029 0.0023 0.5740 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55238 0.06641 -0.03741 0.58978 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729324 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0038 0.0159 0.0039 1.3363 1.3355 1.3320 0.0031 0.0026 0.0028 0.0041 0.0033 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: 1.6903 -0.6248 0.0398 -0.8225 0.0061 -1.2963 0.0017 -1.5549 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: 0.0142 0.3915 3.9640 0.4096 0.0098 0.5954 0.0021 0.5629 QXX QXY QYY QZZ UP TO R :VZZ004: 0.03357 -0.46007 -0.40412 0.37054 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.065775 :SUM : SUM OF EIGENVALUES = -75.076852345 :XSUM : SUM OF EIGENVALUES = -107.176581810 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24377692413 Phidc= 5.3728825197 Eimp-TrlogGimp= 2.40848642632 Tr(Sigma*G)/2-Phidc= -4.12910559557 = 8.74066321601 sum_i Sigma_oo(i)*n(i)/2= 4.44530705962 *n/2= 4.69625566039 :EORB -1.21393476107 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.639108449 Ry :2S 001: 2S -38.328185354 Ry :2PP001: 2P* -31.796534640 Ry :2P 001: 2P -31.372465428 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 12.428094412 3.578679349 -11.901705123 0.000000000 :1S 002: 1S -2844.608973768 Ry :2S 002: 2S -451.593819631 Ry :2PP002: 2P* -425.808078227 Ry :2P 002: 2P -395.442747926 Ry :3S 002: 3S -95.598139111 Ry :3PP002: 3P* -84.732202042 Ry :3P 002: 3P -78.813687299 Ry :3DD002: 3D* -59.791981133 Ry :3D 002: 3D -58.525811166 Ry :4S 002: 4S -18.303270435 Ry :4PP002: 4P* -14.306423973 Ry :4P 002: 4P -13.048610082 Ry :4DD002: 4D* -6.500085614 Ry :4D 002: 4D -6.281947979 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.075742248 11.448871349 24.536078805 0.000000000 :1S 003: 1S -36.454212584 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.789828285 5.904991858 7.802258392 -16.040993801 :1S 004: 1S -36.455767385 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838163 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.611369 0.000000 8473.912426 8571.523795 :RTO002: 2 491.085389 0.000000 537553.492150 538044.577539 :RTO003: 3 14.975684 0.000000 304.059993 319.035677 :RTO004: 4 14.969509 0.000000 304.061551 319.031060 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3627341 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5428500 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6897419 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7329519 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293243 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05950 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3158902 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5405165 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6897953 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327863 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7289647 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021224 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001144 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002005 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004109 :DIS : CHARGE DISTANCE ( 0.0021224 for atom 1 spin 1) 0.0006518 :BIG check (qbig,qrms,qtot) 0.707D-03 0.700D-03 0.652D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.436504763509855E-008 20 :PLANE: INTERSTITIAL TOTAL 55.62730 DISTAN 0.431D-02 % :CHARG: CLM CHARGE TOTAL 1.27514 DISTAN 0.240D-01 % :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.227D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 79 :INFO : Bounds 0.101D+00 0.200D+00 0.272D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 2.271 RED 0.977 PRED 0.022 NEXT 0.367 :INFO : DMIXM and Projections 0.101D+00 0.367D+00 :DIRP : |BROYD|= 0.992D-02 |PRATT|= 0.112D-02 ANGLE= 16.7 DEGREES :DIRB : |BROYD|= 0.203D-01 |PRATT|= 0.272D-02 ANGLE= 24.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3038233 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5418790 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899804 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7333343 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294252 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73759990 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1.563 -1.452 -0.577 0.000 partial forces :FOR003: 3.ATOM 29.019 -28.289 -6.467 0.000 partial forces :FOR004: 4.ATOM 27.712 -11.104 -18.578 17.306 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.577 0.000 -1.452 partial forces :FCA003: 3.ATOM -6.467 0.000 -28.289 partial forces :FCA004: 4.ATOM -11.104 -18.578 17.306 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 -0.576643338 0.000000000 -1.452437513 partial forces :FGL003: 3.ATOM -6.467389371 0.000000000 -28.289408238 partial forces :FGL004: 4.ATOM -11.103729968 -18.578310566 17.305930283 partial forces ------- LaTiO3.scf0 -------- --------- :ITE102:102. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23805E+00 :EFG001: EFG = -3.19398 *10**21 V / m**2 V20 TOT/SRF= 2.56415 0.06177 V22 TOT/SRF= -0.53978 -0.01954 V22M TOT/SRF= 1.61676 0.01719 V21 TOT/SRF= -0.24182 -0.00120 V21M TOT/SRF= 0.06886 -0.00371 -2.02019 1.61676 -0.24182 -3.19398 0.00000 0.00000 1.61676 -0.94063 0.06886 0.00000 0.22142 0.00000 -0.24182 0.06886 2.96082 0.00000 0.00000 2.97256 MAIN DIRECTIONS OF THE EFG 1.0000 0.7171 -0.0493 -0.7189 1.0000 -0.0028 0.0473 0.0382 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 35.7 :ETA001: ASYMM. ETA = 0.86135 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25881E+00 :EFG002: EFG = -10.83385 *10**21 V / m**2 V20 TOT/SRF= 1.50801 0.00496 V22 TOT/SRF= -2.59632 -0.00691 V22M TOT/SRF= -9.61896 -0.03068 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.46697 -9.61896 0.00000 -10.83385 0.00000 0.00000 -9.61896 1.72567 0.00000 0.00000 9.09254 0.00000 0.00000 0.00000 1.74130 0.00000 0.00000 1.74130 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7659 0.0000 0.7659 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67854 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71580E+00 :EFG003: EFG = 1.45305 *10**21 V / m**2 V20 TOT/SRF= 1.25837 0.64675 V22 TOT/SRF= -0.13473 0.10709 V22M TOT/SRF= 0.13727 0.06188 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86125 0.13727 0.00000 -0.91887 0.00000 0.00000 0.13727 -0.59179 0.00000 0.00000 -0.53418 0.00000 0.00000 0.00000 1.45305 0.00000 0.00000 1.45305 MAIN DIRECTIONS OF THE EFG 1.0000 0.4197 0.0000 -0.4197 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.8 :ETA003: ASYMM. ETA = 0.26475 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71769E+00 :EFG004: EFG = -1.52830 *10**21 V / m**2 V20 TOT/SRF= 0.50188 0.15586 V22 TOT/SRF= 0.55835 0.29624 V22M TOT/SRF= -0.38865 0.05893 V21 TOT/SRF= 0.94836 0.55271 V21M TOT/SRF= 0.77374 -0.02742 0.26858 -0.38865 0.94836 1.44309 0.00000 0.00000 -0.38865 -0.84811 0.77374 0.00000 0.08521 0.00000 0.94836 0.77374 0.57952 0.00000 0.00000 -1.52830 MAIN DIRECTIONS OF THE EFG 0.7371 1.0000 0.5377 0.2127 -0.8735 1.0000 1.0000 -0.5513 -0.6090 :ANG004: ANGLE WITH OLD X-AXIS = 57.0 :ETA004: ASYMM. ETA = 0.88849 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 15.617818722 -4.727186639 14.885226505 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 49.618898989 -38.885357455 -30.821487837 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.943825300 -16.770546172 -26.659102708 33.449605485 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1726220E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1726220E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5088994E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5088994E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.8957465E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.8957465E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8185293E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8185293E-03 :DEN : DENSITY INTEGRAL = -29861.91420455 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92160 -0.92160 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31282 -0.31282 :VZERO:v0,v0c,v0x -1.81604 -0.92160 -0.89444 v5,v5c,v5x -1.81604 -0.92160 -0.89444 :VZERY:v0,v0c,v0x -1.23828 -0.31282 -0.92547 v5,v5c,v5x -1.23828 -0.31282 -0.92547 :VZERX:v0,v0c,v0x -1.85440 -0.95711 -0.89729 v5,v5c,v5x -1.85440 -0.95711 -0.89729 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5252 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 180 LOCAL ORBITAL :E1_0001: E( 1)= -1.7875 E(BOTTOM)= -2.230 E(TOP)= -1.345 1 2 176 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6848 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 184 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3679 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 195 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 97 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6030 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 191 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6027 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 195 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4696044 -3.4692815 -3.4689870 -3.4686810 -1.7489219 :EIG00006: -1.7485936 -1.7442293 -1.7438489 -1.7343599 -1.7336090 :EIG00011: -1.7301055 -1.7290185 -1.7179580 -1.7158588 -1.7145419 :EIG00016: -1.7125334 -1.6528046 -1.6466826 -1.6451281 -1.6420790 :EIG00021: -0.7227165 -0.6788928 -0.6741550 -0.6600049 -0.6575674 :EIG00026: -0.6528190 -0.6371852 -0.6343673 -0.6216578 -0.6184167 :EIG00031: -0.6045749 -0.6035586 -0.4586058 -0.4571091 -0.4541705 :EIG00036: -0.4508484 -0.4392385 -0.4323634 -0.4302622 -0.4279498 :EIG00041: -0.4254319 -0.3979578 -0.3787400 -0.3765929 0.2630103 :EIG00046: 0.2642163 0.2754978 0.2872428 0.3232660 0.3235462 :EIG00051: 0.3274307 0.3514573 0.3533187 0.3572345 0.3617434 :EIG00056: 0.3641096 0.3745864 0.3795898 0.3857909 0.3904341 :EIG00061: 0.3946552 0.3984270 0.4062139 0.4250393 0.4457965 :EIG00066: 0.4497357 0.4534015 0.4666219 0.4708985 0.4742603 :EIG00071: 0.4908718 0.5030415 0.5072525 0.5106503 0.5162358 :EIG00076: 0.5205681 0.5321916 0.5423992 0.5466011 0.5505831 :EIG00081: 0.7718383 0.7751431 0.7820402 0.7984947 0.8553854 :EIG00086: 0.8661471 0.8793535 0.8836425 0.8908099 0.8924207 :EIG00091: 0.8950313 0.8962024 0.9011160 0.9031631 0.9046146 :EIG00096: 0.9104904 0.9121908 0.9150021 0.9173422 0.9201755 :EIG00101: 0.9203420 0.9223676 0.9235306 0.9251168 0.9259524 :EIG00106: 0.9292880 0.9316611 0.9318233 0.9339875 0.9347478 :EIG00111: 0.9353232 0.9364111 0.9377871 0.9407431 0.9414680 :EIG00116: 0.9424831 0.9440637 0.9462946 0.9486661 0.9566760 :EIG00121: 0.9573344 0.9703070 0.9791148 0.9812950 0.9874924 :EIG00126: 0.9974427 0.9980038 1.0031313 1.0148598 1.0239156 :EIG00131: 1.0615306 1.0706370 1.0827720 1.0836992 1.0884095 :EIG00136: 1.0957726 1.1122306 1.1205936 1.1399144 1.1681939 :EIG00141: 1.1739572 1.1864674 1.1874825 1.1915642 1.1982587 :EIG00146: 1.2019156 1.2133413 1.2178650 1.2202046 1.3606284 :EIG00151: 1.4330972 1.4345729 1.4930280 1.5251243 1.5647944 :EIG00156: 1.6577704 1.6635069 1.6924201 1.6976982 1.6987820 :EIG00161: 1.7074271 1.7127032 1.7271452 1.7561344 1.7776957 :EIG00166: 1.7822516 1.7871288 1.7910398 1.8017680 1.8267707 :EIG00171: 1.8413820 1.8624811 1.8734663 1.8863810 1.9158426 :EIG00176: 1.9334716 1.9501451 1.9565730 1.9666413 1.9918699 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.540272 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4780 0.0375 1.9804 1.9821 1.9830 0.2495 0.2812 0.4825 0.2910 0.1737 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4380 5.7787 -1.7144 0.0502 -0.5980 0.0056 -0.5886 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: 0.0852 0.3552 0.1668 0.3700 1.4278 0.6203 0.0319 0.3991 QXX QXY QYY QZZ UP TO R :VZZ001: -1.96633 1.62345 -0.93649 2.90282 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691954 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2206 0.3684 0.1681 1.7425 1.7391 1.7390 0.0640 0.0806 0.0676 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6390 4.9431 -0.4499 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4496 0.2775 0.4550 0.3542 0.4340 0.1633 0.4652 QXX QXY QYY QZZ UP TO R :VZZ002: -3.46069 -9.58960 1.71800 1.74269 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732891 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0054 0.0169 0.0041 1.3393 1.3300 1.3361 0.0051 0.0024 0.0015 0.0028 0.0051 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: 1.6910 -0.6245 0.0428 -0.8104 0.0065 -1.2716 0.0018 -1.5277 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: 0.0141 0.3956 3.9626 0.4083 0.0104 0.6030 0.0023 0.5740 QXX QXY QYY QZZ UP TO R :VZZ003: -0.54698 0.06756 -0.02662 0.57360 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729156 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0037 0.0159 0.0039 1.3363 1.3354 1.3320 0.0031 0.0026 0.0028 0.0041 0.0033 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: 1.6903 -0.6247 0.0398 -0.8229 0.0061 -1.2962 0.0017 -1.5545 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: 0.0142 0.3917 3.9639 0.4095 0.0098 0.5954 0.0021 0.5631 QXX QXY QYY QZZ UP TO R :VZZ004: 0.02728 -0.45993 -0.39368 0.36640 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.059732 :SUM : SUM OF EIGENVALUES = -75.065516307 :XSUM : SUM OF EIGENVALUES = -107.159050174 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24377692413 Phidc= 5.3728825197 Eimp-TrlogGimp= 2.40848642632 Tr(Sigma*G)/2-Phidc= -4.12910559557 = 8.74066321601 sum_i Sigma_oo(i)*n(i)/2= 4.44530705962 *n/2= 4.69625566039 :EORB -1.21393476107 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.637927881 Ry :2S 001: 2S -38.326924161 Ry :2PP001: 2P* -31.795278856 Ry :2P 001: 2P -31.371209409 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 15.589217708 3.643110654 -15.157554338 0.000000000 :1S 002: 1S -2844.609335878 Ry :2S 002: 2S -451.594147978 Ry :2PP002: 2P* -425.808412608 Ry :2P 002: 2P -395.443080111 Ry :3S 002: 3S -95.598432257 Ry :3PP002: 3P* -84.732496797 Ry :3P 002: 3P -78.813980828 Ry :3DD002: 3D* -59.792277881 Ry :3D 002: 3D -58.526107407 Ry :4S 002: 4S -18.303563520 Ry :4PP002: 4P* -14.306718632 Ry :4P 002: 4P -13.048906322 Ry :4DD002: 4D* -6.500385097 Ry :4D 002: 4D -6.282247958 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.031334699 11.460564832 24.481595319 0.000000000 :1S 003: 1S -36.454177618 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.960639016 5.874989613 7.939531877 -16.184998070 :1S 004: 1S -36.455686354 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838158 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.603535 0.000000 8473.913087 8571.516622 :RTO002: 2 491.083456 0.000000 537553.496466 538044.579922 :RTO003: 3 14.974883 0.000000 304.060018 319.034901 :RTO004: 4 14.969087 0.000000 304.061686 319.030774 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3659609 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5402715 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903361 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7328909 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7291562 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05320 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3038233 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5418790 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899804 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7333343 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294252 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017237 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003724 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003814 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002668 :DIS : CHARGE DISTANCE ( 0.0017237 for atom 1 spin 1) 0.0006022 :BIG check (qbig,qrms,qtot) 0.575D-03 0.583D-03 0.602D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.712050666767671E-009 20 :PLANE: INTERSTITIAL TOTAL 55.60142 DISTAN 0.219D-02 % :CHARG: CLM CHARGE TOTAL 1.27514 DISTAN 0.154D-01 % :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.229D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 80 :INFO : Bounds 0.162D+00 0.200D+00 0.173D+00 0.162D+00 :DIRM : MEMORY 8/8 RESCALE 2.295 RED 0.622 PRED 0.367 NEXT 0.578 :INFO : DMIXM and Projections 0.162D+00 0.578D+00 :DIRP : |BROYD|= 0.201D-02 |PRATT|= 0.925D-03 ANGLE= 32.4 DEGREES :DIRB : |BROYD|= 0.418D-02 |PRATT|= 0.273D-02 ANGLE= 42.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.162 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3065709 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5415454 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899947 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7331754 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293208 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74192990 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1.118 -1.084 -0.272 0.000 partial forces :FOR003: 3.ATOM 28.148 -27.425 -6.340 0.000 partial forces :FOR004: 4.ATOM 27.698 -10.896 -18.720 17.265 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.272 0.000 -1.084 partial forces :FCA003: 3.ATOM -6.340 0.000 -27.425 partial forces :FCA004: 4.ATOM -10.896 -18.720 17.265 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 -0.272327833 0.000000000 -1.084075985 partial forces :FGL003: 3.ATOM -6.339892518 0.000000000 -27.424792623 partial forces :FGL004: 4.ATOM -10.895556559 -18.719570831 17.264607415 partial forces ------- LaTiO3.scf0 -------- --------- :ITE103:103. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23802E+00 :EFG001: EFG = -3.19420 *10**21 V / m**2 V20 TOT/SRF= 2.56181 0.06173 V22 TOT/SRF= -0.53430 -0.01946 V22M TOT/SRF= 1.62085 0.01730 V21 TOT/SRF= -0.23728 -0.00115 V21M TOT/SRF= 0.06190 -0.00384 -2.01336 1.62085 -0.23728 -3.19420 0.00000 0.00000 1.62085 -0.94477 0.06190 0.00000 0.22470 0.00000 -0.23728 0.06190 2.95813 0.00000 0.00000 2.96949 MAIN DIRECTIONS OF THE EFG 1.0000 0.7200 -0.0491 -0.7218 1.0000 -0.0045 0.0458 0.0399 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 35.8 :ETA001: ASYMM. ETA = 0.85931 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25889E+00 :EFG002: EFG = -10.82934 *10**21 V / m**2 V20 TOT/SRF= 1.50894 0.00495 V22 TOT/SRF= -2.59221 -0.00695 V22M TOT/SRF= -9.61485 -0.03068 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.46339 -9.61485 0.00000 -10.82934 0.00000 0.00000 -9.61485 1.72102 0.00000 0.00000 9.08697 0.00000 0.00000 0.00000 1.74237 0.00000 0.00000 1.74237 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7661 0.0000 0.7661 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.67821 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71583E+00 :EFG003: EFG = 1.44275 *10**21 V / m**2 V20 TOT/SRF= 1.24946 0.64677 V22 TOT/SRF= -0.13424 0.10707 V22M TOT/SRF= 0.13736 0.06187 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85561 0.13736 0.00000 -0.91343 0.00000 0.00000 0.13736 -0.58714 0.00000 0.00000 -0.52931 0.00000 0.00000 0.00000 1.44275 0.00000 0.00000 1.44275 MAIN DIRECTIONS OF THE EFG 1.0000 0.4210 0.0000 -0.4210 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.8 :ETA003: ASYMM. ETA = 0.26624 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71771E+00 :EFG004: EFG = -1.52277 *10**21 V / m**2 V20 TOT/SRF= 0.49897 0.15597 V22 TOT/SRF= 0.55518 0.29627 V22M TOT/SRF= -0.38830 0.05894 V21 TOT/SRF= 0.93973 0.55281 V21M TOT/SRF= 0.77374 -0.02744 0.26709 -0.38830 0.93973 1.43267 0.00000 0.00000 -0.38830 -0.84326 0.77374 0.00000 0.09009 0.00000 0.93973 0.77374 0.57616 0.00000 0.00000 -1.52277 MAIN DIRECTIONS OF THE EFG 0.7347 1.0000 0.5366 0.2146 -0.8703 1.0000 1.0000 -0.5480 -0.6089 :ANG004: ANGLE WITH OLD X-AXIS = 57.1 :ETA004: ASYMM. ETA = 0.88167 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 13.579878396 -4.732528155 12.728561369 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 49.975749767 -39.271323305 -30.908554328 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.851442039 -16.885957390 -26.516790339 33.377822130 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1726257E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1726257E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5089096E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5089096E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.8970937E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.8970937E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8195730E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8195730E-03 :DEN : DENSITY INTEGRAL = -29861.91587846 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92168 -0.92168 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31293 -0.31293 :VZERO:v0,v0c,v0x -1.81615 -0.92168 -0.89447 v5,v5c,v5x -1.81615 -0.92168 -0.89447 :VZERY:v0,v0c,v0x -1.23841 -0.31293 -0.92548 v5,v5c,v5x -1.23841 -0.31293 -0.92548 :VZERX:v0,v0c,v0x -1.85449 -0.95718 -0.89732 v5,v5c,v5x -1.85449 -0.95718 -0.89732 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5255 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 184 LOCAL ORBITAL :E1_0001: E( 1)= -1.7877 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 179 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6847 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 189 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 193 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6030 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 190 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6027 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 188 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4698392 -3.4695163 -3.4692218 -3.4689158 -1.7491377 :EIG00006: -1.7488102 -1.7444453 -1.7440669 -1.7345692 -1.7338343 :EIG00011: -1.7303378 -1.7292427 -1.7181606 -1.7160556 -1.7147531 :EIG00016: -1.7127396 -1.6527099 -1.6465954 -1.6450323 -1.6419833 :EIG00021: -0.7226901 -0.6788849 -0.6741432 -0.6599922 -0.6575588 :EIG00026: -0.6528062 -0.6371672 -0.6343595 -0.6216535 -0.6184195 :EIG00031: -0.6045770 -0.6035656 -0.4585258 -0.4570292 -0.4540875 :EIG00036: -0.4507658 -0.4391468 -0.4322800 -0.4301778 -0.4278677 :EIG00041: -0.4253584 -0.3978926 -0.3786690 -0.3765207 0.2630045 :EIG00046: 0.2642289 0.2754881 0.2872246 0.3232296 0.3235103 :EIG00051: 0.3273946 0.3514699 0.3533320 0.3572436 0.3617493 :EIG00056: 0.3641142 0.3745843 0.3795862 0.3858003 0.3904372 :EIG00061: 0.3946561 0.3984266 0.4062286 0.4250248 0.4457933 :EIG00066: 0.4497187 0.4534043 0.4666297 0.4708947 0.4742750 :EIG00071: 0.4908768 0.5030516 0.5072569 0.5106615 0.5162427 :EIG00076: 0.5205809 0.5322003 0.5424023 0.5466038 0.5505870 :EIG00081: 0.7717398 0.7750394 0.7819096 0.7983544 0.8552886 :EIG00086: 0.8660584 0.8793143 0.8835644 0.8908651 0.8923892 :EIG00091: 0.8950257 0.8962057 0.9011746 0.9031526 0.9046964 :EIG00096: 0.9105665 0.9122523 0.9150865 0.9174334 0.9202670 :EIG00101: 0.9204357 0.9224567 0.9236134 0.9251404 0.9260377 :EIG00106: 0.9293660 0.9317455 0.9319090 0.9340160 0.9348360 :EIG00111: 0.9353957 0.9364599 0.9378751 0.9408106 0.9415384 :EIG00116: 0.9425528 0.9441423 0.9463602 0.9486464 0.9566459 :EIG00121: 0.9573685 0.9703039 0.9790758 0.9811754 0.9873811 :EIG00126: 0.9973923 0.9980399 1.0031297 1.0147874 1.0239739 :EIG00131: 1.0615723 1.0706961 1.0828323 1.0835955 1.0884361 :EIG00136: 1.0958070 1.1122390 1.1205960 1.1399211 1.1682637 :EIG00141: 1.1740361 1.1864358 1.1874451 1.1914260 1.1981971 :EIG00146: 1.2018911 1.2133949 1.2179182 1.2202681 1.3606641 :EIG00151: 1.4331411 1.4346163 1.4930661 1.5251593 1.5648297 :EIG00156: 1.6578099 1.6635513 1.6924336 1.6977128 1.6987976 :EIG00161: 1.7074413 1.7127219 1.7271905 1.7561401 1.7776943 :EIG00166: 1.7822901 1.7871355 1.7910526 1.8017669 1.8267905 :EIG00171: 1.8413811 1.8624929 1.8734808 1.8863973 1.9158607 :EIG00176: 1.9334969 1.9501587 1.9565957 1.9666736 1.9918835 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541345 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4790 0.0375 1.9804 1.9821 1.9830 0.2482 0.2787 0.4845 0.2901 0.1775 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4382 5.7787 -1.7146 0.0502 -0.5980 0.0056 -0.5886 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: 0.0852 0.3539 0.1668 0.3711 1.4288 0.6204 0.0319 0.3995 QXX QXY QYY QZZ UP TO R :VZZ001: -1.81622 1.75077 -1.07768 2.89390 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.692040 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2206 0.3683 0.1682 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9431 -0.4499 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4497 0.2775 0.4552 0.3541 0.4341 0.1635 0.4653 QXX QXY QYY QZZ UP TO R :VZZ002: -3.46331 -9.59416 1.72210 1.74121 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.733399 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0058 0.0170 0.0041 1.3396 1.3301 1.3361 0.0051 0.0024 0.0015 0.0029 0.0051 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: 1.6910 -0.6245 0.0428 -0.8103 0.0065 -1.2716 0.0018 -1.5278 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: 0.0141 0.3952 3.9630 0.4083 0.0105 0.6050 0.0023 0.5755 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55887 0.07496 -0.02736 0.58624 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.728976 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0035 0.0159 0.0039 1.3362 1.3355 1.3319 0.0031 0.0026 0.0029 0.0041 0.0033 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: 1.6903 -0.6247 0.0398 -0.8228 0.0061 -1.2962 0.0017 -1.5546 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: 0.0142 0.3918 3.9638 0.4095 0.0098 0.5948 0.0021 0.5623 QXX QXY QYY QZZ UP TO R :VZZ004: 0.03837 -0.44908 -0.40848 0.37011 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.066160 :SUM : SUM OF EIGENVALUES = -75.065576657 :XSUM : SUM OF EIGENVALUES = -107.142226614 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24226621029 Phidc= 5.37748255573 Eimp-TrlogGimp= 2.33628811498 Tr(Sigma*G)/2-Phidc= -4.13521634544 = 8.7388967435 sum_i Sigma_oo(i)*n(i)/2= 4.43798637857 *n/2= 4.69932647944 :EORB -1.21573128856 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638261429 Ry :2S 001: 2S -38.327262860 Ry :2PP001: 2P* -31.795617672 Ry :2P 001: 2P -31.371548193 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 13.613974465 3.545982764 -13.144059760 0.000000000 :1S 002: 1S -2844.609201779 Ry :2S 002: 2S -451.594029344 Ry :2PP002: 2P* -425.808291173 Ry :2P 002: 2P -395.442959690 Ry :3S 002: 3S -95.598330299 Ry :3PP002: 3P* -84.732394065 Ry :3P 002: 3P -78.813878714 Ry :3DD002: 3D* -59.792174175 Ry :3D 002: 3D -58.526003949 Ry :4S 002: 4S -18.303464404 Ry :4PP002: 4P* -14.306619049 Ry :4P 002: 4P -13.048806317 Ry :4DD002: 4D* -6.500284442 Ry :4D 002: 4D -6.282147192 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.076276837 11.460067504 24.531441462 0.000000000 :1S 003: 1S -36.454245247 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.873401696 5.889052124 7.869771614 -16.111829549 :1S 004: 1S -36.455645515 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838158 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.605529 0.000000 8473.913069 8571.518598 :RTO002: 2 491.082800 0.000000 537553.493930 538044.576730 :RTO003: 3 14.974994 0.000000 304.060017 319.035011 :RTO004: 4 14.969041 0.000000 304.061599 319.030640 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3671297 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413449 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6904215 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7333986 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7289759 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05960 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3065709 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5415454 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899947 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7331754 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293208 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005294 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003046 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003295 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002746 :DIS : CHARGE DISTANCE ( 0.0005294 for atom 1 spin 1) 0.0003425 :BIG check (qbig,qrms,qtot) 0.176D-03 0.251D-03 0.343D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.360141064737541E-008 20 :PLANE: INTERSTITIAL TOTAL 55.60674 DISTAN 0.553D-02 % :CHARG: CLM CHARGE TOTAL 1.27514 DISTAN 0.368D-01 % :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.231D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 81 :INFO : Bounds 0.810D-01 0.200D+00 0.408D+00 0.810D-01 :DIRM : MEMORY 8/8 RESCALE 2.312 RED 2.401 PRED 0.578 NEXT 0.245 :INFO : DMIXM and Projections 0.810D-01 0.245D+00 :DIRP : |BROYD|= 0.118D-02 |PRATT|= 0.118D-02 ANGLE= 64.5 DEGREES :DIRB : |BROYD|= 0.256D-02 |PRATT|= 0.328D-02 ANGLE= 53.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.081 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3076308 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5414395 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899559 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7331429 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292770 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73930509 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1.257 -1.187 -0.415 0.000 partial forces :FOR003: 3.ATOM 28.533 -27.811 -6.377 0.000 partial forces :FOR004: 4.ATOM 27.690 -10.997 -18.647 17.266 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.415 0.000 -1.187 partial forces :FCA003: 3.ATOM -6.377 0.000 -27.811 partial forces :FCA004: 4.ATOM -10.997 -18.647 17.266 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -0.415498391 0.000000000 -1.186545391 partial forces :FGL003: 3.ATOM -6.377112866 0.000000000 -27.811255801 partial forces :FGL004: 4.ATOM -10.996905266 -18.647018725 17.265992581 partial forces ------- LaTiO3.scf0 -------- --------- :ITE104:104. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23802E+00 :EFG001: EFG = -3.20399 *10**21 V / m**2 V20 TOT/SRF= 2.56801 0.06188 V22 TOT/SRF= -0.53119 -0.01937 V22M TOT/SRF= 1.62881 0.01749 V21 TOT/SRF= -0.23467 -0.00109 V21M TOT/SRF= 0.05732 -0.00396 -2.01383 1.62881 -0.23467 -3.20399 0.00000 0.00000 1.62881 -0.95145 0.05732 0.00000 0.22756 0.00000 -0.23467 0.05732 2.96528 0.00000 0.00000 2.97643 MAIN DIRECTIONS OF THE EFG 1.0000 0.7224 -0.0489 -0.7242 1.0000 -0.0057 0.0448 0.0410 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 35.9 :ETA001: ASYMM. ETA = 0.85795 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25892E+00 :EFG002: EFG = -10.82935 *10**21 V / m**2 V20 TOT/SRF= 1.50951 0.00497 V22 TOT/SRF= -2.59157 -0.00694 V22M TOT/SRF= -9.61469 -0.03068 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.46309 -9.61469 0.00000 -10.82935 0.00000 0.00000 -9.61469 1.72005 0.00000 0.00000 9.08632 0.00000 0.00000 0.00000 1.74303 0.00000 0.00000 1.74303 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7661 0.0000 0.7661 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.67809 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71588E+00 :EFG003: EFG = 1.44175 *10**21 V / m**2 V20 TOT/SRF= 1.24859 0.64673 V22 TOT/SRF= -0.13377 0.10709 V22M TOT/SRF= 0.13743 0.06186 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85464 0.13743 0.00000 -0.91266 0.00000 0.00000 0.13743 -0.58711 0.00000 0.00000 -0.52909 0.00000 0.00000 0.00000 1.44175 0.00000 0.00000 1.44175 MAIN DIRECTIONS OF THE EFG 1.0000 0.4222 0.0000 -0.4222 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.9 :ETA003: ASYMM. ETA = 0.26604 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71771E+00 :EFG004: EFG = -1.52172 *10**21 V / m**2 V20 TOT/SRF= 0.49889 0.15598 V22 TOT/SRF= 0.55562 0.29633 V22M TOT/SRF= -0.38775 0.05893 V21 TOT/SRF= 0.93864 0.55284 V21M TOT/SRF= 0.77315 -0.02749 0.26759 -0.38775 0.93864 1.43170 0.00000 0.00000 -0.38775 -0.84365 0.77315 0.00000 0.09002 0.00000 0.93864 0.77315 0.57607 0.00000 0.00000 -1.52172 MAIN DIRECTIONS OF THE EFG 0.7348 1.0000 0.5358 0.2146 -0.8693 1.0000 1.0000 -0.5483 -0.6083 :ANG004: ANGLE WITH OLD X-AXIS = 57.1 :ETA004: ASYMM. ETA = 0.88169 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 13.911352478 -4.880496603 13.027143995 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 49.978361523 -39.281616202 -30.899696585 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.862787003 -16.881662253 -26.520728516 33.392449300 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1726479E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1726479E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5089078E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5089078E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.8974507E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.8974507E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8195767E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8195767E-03 :DEN : DENSITY INTEGRAL = -29861.91400248 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92169 -0.92169 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31299 -0.31299 :VZERO:v0,v0c,v0x -1.81617 -0.92169 -0.89448 v5,v5c,v5x -1.81617 -0.92169 -0.89448 :VZERY:v0,v0c,v0x -1.23847 -0.31299 -0.92549 v5,v5c,v5x -1.23847 -0.31299 -0.92549 :VZERX:v0,v0c,v0x -1.85454 -0.95721 -0.89732 v5,v5c,v5x -1.85454 -0.95721 -0.89732 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5255 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 182 LOCAL ORBITAL :E1_0001: E( 1)= -1.7878 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 177 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 185 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 193 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 101 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6029 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 193 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6027 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 196 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4698965 -3.4695737 -3.4692792 -3.4689732 -1.7492232 :EIG00006: -1.7488961 -1.7445298 -1.7441530 -1.7346142 -1.7338944 :EIG00011: -1.7304064 -1.7293009 -1.7181698 -1.7160555 -1.7147753 :EIG00016: -1.7127497 -1.6526911 -1.6465772 -1.6450136 -1.6419646 :EIG00021: -0.7226982 -0.6788812 -0.6741332 -0.6599819 -0.6575382 :EIG00026: -0.6527984 -0.6371801 -0.6343649 -0.6216543 -0.6184073 :EIG00031: -0.6045803 -0.6035610 -0.4585116 -0.4570098 -0.4540673 :EIG00036: -0.4507447 -0.4391294 -0.4322615 -0.4301608 -0.4278477 :EIG00041: -0.4253380 -0.3978794 -0.3786571 -0.3765095 0.2630035 :EIG00046: 0.2642199 0.2754746 0.2872482 0.3231998 0.3235194 :EIG00051: 0.3273681 0.3514711 0.3533262 0.3572332 0.3617460 :EIG00056: 0.3641144 0.3745969 0.3795848 0.3857964 0.3904391 :EIG00061: 0.3946726 0.3984278 0.4062229 0.4250497 0.4458116 :EIG00066: 0.4497442 0.4534179 0.4666382 0.4709223 0.4742761 :EIG00071: 0.4908916 0.5030588 0.5072689 0.5106474 0.5162257 :EIG00076: 0.5205662 0.5321957 0.5423995 0.5466110 0.5505830 :EIG00081: 0.7717273 0.7750181 0.7818664 0.7983120 0.8552670 :EIG00086: 0.8660408 0.8793155 0.8835437 0.8908809 0.8923751 :EIG00091: 0.8950239 0.8961973 0.9011868 0.9031412 0.9047101 :EIG00096: 0.9105797 0.9122616 0.9151024 0.9174495 0.9202822 :EIG00101: 0.9204517 0.9224721 0.9236271 0.9251469 0.9260515 :EIG00106: 0.9293775 0.9317594 0.9319232 0.9340115 0.9348507 :EIG00111: 0.9354061 0.9364674 0.9378890 0.9408209 0.9415504 :EIG00116: 0.9425645 0.9441560 0.9463715 0.9486456 0.9566391 :EIG00121: 0.9573780 0.9703124 0.9790633 0.9811301 0.9873569 :EIG00126: 0.9973842 0.9980500 1.0031289 1.0147810 1.0239921 :EIG00131: 1.0615876 1.0707126 1.0828519 1.0835857 1.0884456 :EIG00136: 1.0958157 1.1122414 1.1206044 1.1399248 1.1682812 :EIG00141: 1.1740569 1.1864145 1.1874251 1.1913679 1.1981887 :EIG00146: 1.2018935 1.2134077 1.2179279 1.2202822 1.3606731 :EIG00151: 1.4331547 1.4346293 1.4930759 1.5251715 1.5648430 :EIG00156: 1.6578282 1.6635549 1.6924413 1.6977205 1.6988084 :EIG00161: 1.7074532 1.7127306 1.7272022 1.7561418 1.7776943 :EIG00166: 1.7823014 1.7871404 1.7910643 1.8017698 1.8267948 :EIG00171: 1.8413879 1.8625060 1.8734946 1.8864066 1.9158725 :EIG00176: 1.9335108 1.9501710 1.9566096 1.9666849 1.9918889 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541532 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4791 0.0375 1.9804 1.9821 1.9830 0.2482 0.2787 0.4845 0.2901 0.1776 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4383 5.7788 -1.7147 0.0502 -0.5980 0.0056 -0.5886 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: 0.0852 0.3539 0.1667 0.3710 1.4289 0.6204 0.0319 0.3994 QXX QXY QYY QZZ UP TO R :VZZ001: -1.81605 1.74782 -1.07603 2.89208 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.692007 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2206 0.3683 0.1682 1.7425 1.7391 1.7390 0.0639 0.0805 0.0676 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9431 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4497 0.2775 0.4552 0.3541 0.4341 0.1634 0.4653 QXX QXY QYY QZZ UP TO R :VZZ002: -3.46336 -9.59424 1.72063 1.74273 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.733358 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0058 0.0170 0.0041 1.3396 1.3301 1.3361 0.0051 0.0024 0.0015 0.0029 0.0051 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: 1.6910 -0.6245 0.0428 -0.8103 0.0065 -1.2716 0.0018 -1.5278 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: 0.0141 0.3952 3.9630 0.4083 0.0105 0.6050 0.0023 0.5755 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55907 0.07484 -0.02782 0.58689 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729025 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0036 0.0159 0.0039 1.3362 1.3355 1.3319 0.0031 0.0026 0.0029 0.0041 0.0033 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: 1.6903 -0.6247 0.0398 -0.8228 0.0061 -1.2962 0.0017 -1.5546 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: 0.0142 0.3918 3.9638 0.4095 0.0098 0.5948 0.0021 0.5623 QXX QXY QYY QZZ UP TO R :VZZ004: 0.03897 -0.44920 -0.40940 0.37043 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.066459 :SUM : SUM OF EIGENVALUES = -75.066330340 :XSUM : SUM OF EIGENVALUES = -107.143230756 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24226621029 Phidc= 5.37748255573 Eimp-TrlogGimp= 2.33628811498 Tr(Sigma*G)/2-Phidc= -4.13521634544 = 8.7388967435 sum_i Sigma_oo(i)*n(i)/2= 4.43798637857 *n/2= 4.69932647944 :EORB -1.21573128856 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638333178 Ry :2S 001: 2S -38.327348269 Ry :2PP001: 2P* -31.795701942 Ry :2P 001: 2P -31.371632527 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 13.924096679 3.651590960 -13.436753767 0.000000000 :1S 002: 1S -2844.609187232 Ry :2S 002: 2S -451.594014571 Ry :2PP002: 2P* -425.808276452 Ry :2P 002: 2P -395.442944952 Ry :3S 002: 3S -95.598315346 Ry :3PP002: 3P* -84.732379117 Ry :3P 002: 3P -78.813863768 Ry :3DD002: 3D* -59.792159228 Ry :3D 002: 3D -58.525989000 Ry :4S 002: 4S -18.303449718 Ry :4PP002: 4P* -14.306604330 Ry :4P 002: 4P -13.048791572 Ry :4DD002: 4D* -6.500269537 Ry :4D 002: 4D -6.282132265 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.066465172 11.463643683 24.518939830 0.000000000 :1S 003: 1S -36.454214753 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.881145691 5.889551739 7.874118971 -16.118594645 :1S 004: 1S -36.455685108 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838158 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.606193 0.000000 8473.912939 8571.519132 :RTO002: 2 491.084496 0.000000 537553.493985 538044.578481 :RTO003: 3 14.975102 0.000000 304.060010 319.035112 :RTO004: 4 14.969105 0.000000 304.061613 319.030718 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3667775 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5415322 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903888 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7333583 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7290248 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06009 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3076308 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5414395 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899559 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7331429 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292770 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003526 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003049 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003077 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001970 :DIS : CHARGE DISTANCE ( 0.0003526 for atom 1 spin 1) 0.0002718 :BIG check (qbig,qrms,qtot) 0.118D-03 0.197D-03 0.272D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.222676246016910E-008 20 :PLANE: INTERSTITIAL TOTAL 55.60931 DISTAN 0.536D-02 % :CHARG: CLM CHARGE TOTAL 1.27514 DISTAN 0.352D-01 % :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.233D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 82 :INFO : Bounds 0.845D-01 0.200D+00 0.631D+00 0.845D-01 :DIRM : MEMORY 8/8 RESCALE 2.331 RED 0.958 PRED 0.245 NEXT 0.159 :INFO : DMIXM and Projections 0.845D-01 0.159D+00 :DIRP : |BROYD|= 0.334D-02 |PRATT|= 0.120D-02 ANGLE= 132.5 DEGREES :DIRB : |BROYD|= 0.887D-02 |PRATT|= 0.328D-02 ANGLE= 133.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3076339 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413700 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900882 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7330603 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292865 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73912080 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1.295 -1.229 -0.410 0.000 partial forces :FOR003: 3.ATOM 28.540 -27.818 -6.381 0.000 partial forces :FOR004: 4.ATOM 27.693 -10.992 -18.647 17.274 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.410 0.000 -1.229 partial forces :FCA003: 3.ATOM -6.381 0.000 -27.818 partial forces :FCA004: 4.ATOM -10.992 -18.647 17.274 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 -0.409609772 0.000000000 -1.228905643 partial forces :FGL003: 3.ATOM -6.380756755 0.000000000 -27.817972519 partial forces :FGL004: 4.ATOM -10.992110514 -18.646609545 17.273854655 partial forces ------- LaTiO3.scf0 -------- --------- :ITE105:105. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23799E+00 :EFG001: EFG = -3.16727 *10**21 V / m**2 V20 TOT/SRF= 2.54291 0.06131 V22 TOT/SRF= -0.54137 -0.01976 V22M TOT/SRF= 1.60089 0.01681 V21 TOT/SRF= -0.24099 -0.00131 V21M TOT/SRF= 0.06985 -0.00358 -2.00952 1.60089 -0.24099 -3.16727 0.00000 0.00000 1.60089 -0.92678 0.06985 0.00000 0.21924 0.00000 -0.24099 0.06985 2.93630 0.00000 0.00000 2.94803 MAIN DIRECTIONS OF THE EFG 1.0000 0.7142 -0.0494 -0.7160 1.0000 -0.0024 0.0477 0.0376 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 35.6 :ETA001: ASYMM. ETA = 0.86156 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25893E+00 :EFG002: EFG = -10.82213 *10**21 V / m**2 V20 TOT/SRF= 1.50760 0.00489 V22 TOT/SRF= -2.58825 -0.00702 V22M TOT/SRF= -9.60925 -0.03068 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.45867 -9.60925 0.00000 -10.82213 0.00000 0.00000 -9.60925 1.71784 0.00000 0.00000 9.08130 0.00000 0.00000 0.00000 1.74083 0.00000 0.00000 1.74083 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7663 0.0000 0.7663 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.67828 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71573E+00 :EFG003: EFG = 1.43160 *10**21 V / m**2 V20 TOT/SRF= 1.23980 0.64696 V22 TOT/SRF= -0.13461 0.10700 V22M TOT/SRF= 0.13699 0.06186 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85041 0.13699 0.00000 -0.90786 0.00000 0.00000 0.13699 -0.58119 0.00000 0.00000 -0.52374 0.00000 0.00000 0.00000 1.43160 0.00000 0.00000 1.43160 MAIN DIRECTIONS OF THE EFG 1.0000 0.4193 0.0000 -0.4193 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.8 :ETA003: ASYMM. ETA = 0.26831 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71776E+00 :EFG004: EFG = -1.51834 *10**21 V / m**2 V20 TOT/SRF= 0.49499 0.15605 V22 TOT/SRF= 0.54903 0.29610 V22M TOT/SRF= -0.38972 0.05895 V21 TOT/SRF= 0.93130 0.55287 V21M TOT/SRF= 0.77561 -0.02733 0.26325 -0.38972 0.93130 1.42114 0.00000 0.00000 -0.38972 -0.83481 0.77561 0.00000 0.09720 0.00000 0.93130 0.77561 0.57156 0.00000 0.00000 -1.51834 MAIN DIRECTIONS OF THE EFG 0.7311 1.0000 0.5381 0.2175 -0.8692 1.0000 1.0000 -0.5420 -0.6109 :ANG004: ANGLE WITH OLD X-AXIS = 57.2 :ETA004: ASYMM. ETA = 0.87196 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 9.834145799 -4.142558136 8.919060247 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.401188063 -39.684012608 -31.071834538 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.696012845 -17.040297646 -26.328388007 33.235069294 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1725700E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1725700E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5089421E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5089421E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.8977811E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.8977811E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8211407E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8211407E-03 :DEN : DENSITY INTEGRAL = -29861.91574906 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92176 -0.92176 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31289 -0.31289 :VZERO:v0,v0c,v0x -1.81623 -0.92176 -0.89447 v5,v5c,v5x -1.81623 -0.92176 -0.89447 :VZERY:v0,v0c,v0x -1.23840 -0.31289 -0.92551 v5,v5c,v5x -1.23840 -0.31289 -0.92551 :VZERX:v0,v0c,v0x -1.85454 -0.95718 -0.89735 v5,v5c,v5x -1.85454 -0.95718 -0.89735 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5256 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 185 LOCAL ORBITAL :E1_0001: E( 1)= -1.7879 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 175 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 188 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 195 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6031 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 193 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6026 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 191 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4700024 -3.4696795 -3.4693852 -3.4690791 -1.7492027 :EIG00006: -1.7488747 -1.7445156 -1.7441337 -1.7347384 -1.7339713 :EIG00011: -1.7304521 -1.7293865 -1.7184099 -1.7163331 -1.7149669 :EIG00016: -1.7129903 -1.6526455 -1.6465400 -1.6449668 -1.6419180 :EIG00021: -0.7226285 -0.6788840 -0.6741562 -0.6600046 -0.6576065 :EIG00026: -0.6528102 -0.6371035 -0.6343305 -0.6216462 -0.6184558 :EIG00031: -0.6045724 -0.6035805 -0.4584622 -0.4569822 -0.4540390 :EIG00036: -0.4507207 -0.4390780 -0.4322264 -0.4301182 -0.4278208 :EIG00041: -0.4253233 -0.3978469 -0.3786128 -0.3764601 0.2630012 :EIG00046: 0.2642774 0.2755164 0.2871260 0.3232731 0.3234293 :EIG00051: 0.3274287 0.3514849 0.3533688 0.3572886 0.3617715 :EIG00056: 0.3641231 0.3745458 0.3795857 0.3858259 0.3904378 :EIG00061: 0.3946075 0.3984275 0.4062661 0.4249343 0.4457379 :EIG00066: 0.4496201 0.4533716 0.4666189 0.4708111 0.4742930 :EIG00071: 0.4908439 0.5030464 0.5072304 0.5107204 0.5163048 :EIG00076: 0.5206440 0.5322287 0.5424181 0.5465860 0.5506061 :EIG00081: 0.7716346 0.7749495 0.7818634 0.7982902 0.8552075 :EIG00086: 0.8659882 0.8792525 0.8835018 0.8908847 0.8923739 :EIG00091: 0.8950053 0.8962241 0.9012053 0.9031668 0.9047526 :EIG00096: 0.9106171 0.9122907 0.9151385 0.9174927 0.9203298 :EIG00101: 0.9204991 0.9225149 0.9236673 0.9251331 0.9260952 :EIG00106: 0.9294207 0.9318013 0.9319673 0.9340566 0.9348937 :EIG00111: 0.9354470 0.9364855 0.9379359 0.9408567 0.9415827 :EIG00116: 0.9425969 0.9441919 0.9463993 0.9486095 0.9566150 :EIG00121: 0.9573841 0.9702659 0.9790526 0.9811475 0.9872895 :EIG00126: 0.9973419 0.9980576 1.0031276 1.0146929 1.0239988 :EIG00131: 1.0615863 1.0707262 1.0828535 1.0834693 1.0884365 :EIG00136: 1.0958244 1.1122428 1.1205717 1.1399205 1.1683062 :EIG00141: 1.1740804 1.1864374 1.1874675 1.1914144 1.1981251 :EIG00146: 1.2018474 1.2134280 1.2179605 1.2203109 1.3606875 :EIG00151: 1.4331641 1.4346382 1.4930919 1.5251738 1.5648419 :EIG00156: 1.6578117 1.6636051 1.6924334 1.6977111 1.6987897 :EIG00161: 1.7074291 1.7127262 1.7272179 1.7561471 1.7776936 :EIG00166: 1.7823074 1.7871279 1.7910405 1.8017555 1.8268018 :EIG00171: 1.8413666 1.8624742 1.8734631 1.8863926 1.9158508 :EIG00176: 1.9334905 1.9501478 1.9565875 1.9666899 1.9918914 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542065 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9456 1.4796 0.0375 1.9805 1.9821 1.9830 0.2483 0.2788 0.4848 0.2902 0.1776 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4384 5.7789 -1.7148 0.0502 -0.5980 0.0056 -0.5886 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: 0.0853 0.3538 0.1667 0.3711 1.4294 0.6204 0.0319 0.3994 QXX QXY QYY QZZ UP TO R :VZZ001: -1.81812 1.75963 -1.08205 2.90017 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691859 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3683 0.1682 1.7425 1.7390 1.7390 0.0639 0.0805 0.0676 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9430 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4497 0.2775 0.4552 0.3541 0.4341 0.1634 0.4653 QXX QXY QYY QZZ UP TO R :VZZ002: -3.46105 -9.59406 1.72635 1.73470 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.733670 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0061 0.0170 0.0041 1.3397 1.3302 1.3361 0.0051 0.0024 0.0015 0.0029 0.0051 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: 1.6910 -0.6247 0.0428 -0.8102 0.0065 -1.2716 0.0018 -1.5279 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: 0.0141 0.3951 3.9633 0.4083 0.0105 0.6050 0.0023 0.5756 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56087 0.07505 -0.03087 0.59173 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.728798 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0034 0.0159 0.0039 1.3361 1.3354 1.3318 0.0031 0.0026 0.0029 0.0041 0.0033 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: 1.6903 -0.6247 0.0398 -0.8227 0.0061 -1.2962 0.0017 -1.5546 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: 0.0142 0.3917 3.9636 0.4095 0.0098 0.5948 0.0021 0.5623 QXX QXY QYY QZZ UP TO R :VZZ004: 0.03859 -0.44838 -0.40918 0.37059 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.067906 :SUM : SUM OF EIGENVALUES = -75.067855752 :XSUM : SUM OF EIGENVALUES = -107.146607264 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24226621029 Phidc= 5.37748255573 Eimp-TrlogGimp= 2.33628811498 Tr(Sigma*G)/2-Phidc= -4.13521634544 = 8.7388967435 sum_i Sigma_oo(i)*n(i)/2= 4.43798637857 *n/2= 4.69932647944 :EORB -1.21573128856 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638524450 Ry :2S 001: 2S -38.327492700 Ry :2PP001: 2P* -31.795851049 Ry :2P 001: 2P -31.371781331 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 9.999461700 2.982915220 -9.544184149 0.000000000 :1S 002: 1S -2844.609106909 Ry :2S 002: 2S -451.593954269 Ry :2PP002: 2P* -425.808212500 Ry :2P 002: 2P -395.442882316 Ry :3S 002: 3S -95.598274737 Ry :3PP002: 3P* -84.732337649 Ry :3P 002: 3P -78.813822863 Ry :3DD002: 3D* -59.792116772 Ry :3D 002: 3D -58.525946802 Ry :4S 002: 4S -18.303402429 Ry :4PP002: 4P* -14.306556032 Ry :4P 002: 4P -13.048742134 Ry :4DD002: 4D* -6.500218360 Ry :4D 002: 4D -6.282080794 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.162885262 11.425349468 24.643127344 0.000000000 :1S 003: 1S -36.454409973 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.727953936 5.902628022 7.764428791 -15.987773035 :1S 004: 1S -36.455492971 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838157 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.607093 0.000000 8473.913436 8571.520529 :RTO002: 2 491.083060 0.000000 537553.492183 538044.575243 :RTO003: 3 14.975257 0.000000 304.060026 319.035283 :RTO004: 4 14.968709 0.000000 304.061463 319.030172 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3671904 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5420652 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902404 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7336700 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7287984 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06148 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3076339 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413700 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900882 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7330603 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292865 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005148 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001598 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007159 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0005394 :DIS : CHARGE DISTANCE ( 0.0007159 for atom 3 spin 1) 0.0004938 :BIG check (qbig,qrms,qtot) 0.239D-03 0.372D-03 0.494D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.146191279569035E-008 20 :PLANE: INTERSTITIAL TOTAL 55.60718 DISTAN 0.638D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.421D-01 % :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.235D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 83 :INFO : Bounds 0.708D-01 0.200D+00 0.961D+00 0.708D-01 :DIRM : MEMORY 8/8 RESCALE 2.350 RED 1.194 PRED 0.159 NEXT 0.104 :INFO : DMIXM and Projections 0.708D-01 0.104D+00 :DIRP : |BROYD|= 0.130D-02 |PRATT|= 0.121D-02 ANGLE= 129.4 DEGREES :DIRB : |BROYD|= 0.322D-02 |PRATT|= 0.329D-02 ANGLE= 136.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3068534 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5414958 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900734 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7331226 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292974 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73788793 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1.317 -1.160 -0.625 0.000 partial forces :FOR003: 3.ATOM 28.981 -28.259 -6.429 0.000 partial forces :FOR004: 4.ATOM 27.679 -11.138 -18.564 17.247 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.625 0.000 -1.160 partial forces :FCA003: 3.ATOM -6.429 0.000 -28.259 partial forces :FCA004: 4.ATOM -11.138 -18.564 17.247 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 -0.625123902 0.000000000 -1.159642916 partial forces :FGL003: 3.ATOM -6.428707194 0.000000000 -28.258663140 partial forces :FGL004: 4.ATOM -11.137669624 -18.563959216 17.247296259 partial forces ------- LaTiO3.scf0 -------- --------- :ITE106:106. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23801E+00 :EFG001: EFG = -3.15913 *10**21 V / m**2 V20 TOT/SRF= 2.53884 0.06121 V22 TOT/SRF= -0.54866 -0.01991 V22M TOT/SRF= 1.59156 0.01657 V21 TOT/SRF= -0.24543 -0.00141 V21M TOT/SRF= 0.07771 -0.00340 -2.01446 1.59156 -0.24543 -3.15913 0.00000 0.00000 1.59156 -0.91714 0.07771 0.00000 0.21538 0.00000 -0.24543 0.07771 2.93160 0.00000 0.00000 2.94375 MAIN DIRECTIONS OF THE EFG 1.0000 0.7098 -0.0496 -0.7116 1.0000 -0.0003 0.0494 0.0355 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 35.4 :ETA001: ASYMM. ETA = 0.86365 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25890E+00 :EFG002: EFG = -10.82187 *10**21 V / m**2 V20 TOT/SRF= 1.50626 0.00488 V22 TOT/SRF= -2.58941 -0.00702 V22M TOT/SRF= -9.60946 -0.03068 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.45905 -9.60946 0.00000 -10.82187 0.00000 0.00000 -9.60946 1.71977 0.00000 0.00000 9.08259 0.00000 0.00000 0.00000 1.73928 0.00000 0.00000 1.73928 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7662 0.0000 0.7662 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.67856 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71570E+00 :EFG003: EFG = 1.43315 *10**21 V / m**2 V20 TOT/SRF= 1.24115 0.64701 V22 TOT/SRF= -0.13487 0.10700 V22M TOT/SRF= 0.13675 0.06187 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85144 0.13675 0.00000 -0.90865 0.00000 0.00000 0.13675 -0.58171 0.00000 0.00000 -0.52451 0.00000 0.00000 0.00000 1.43315 0.00000 0.00000 1.43315 MAIN DIRECTIONS OF THE EFG 1.0000 0.4183 0.0000 -0.4183 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.7 :ETA003: ASYMM. ETA = 0.26804 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71776E+00 :EFG004: EFG = -1.51972 *10**21 V / m**2 V20 TOT/SRF= 0.49519 0.15600 V22 TOT/SRF= 0.54830 0.29603 V22M TOT/SRF= -0.39043 0.05896 V21 TOT/SRF= 0.93296 0.55282 V21M TOT/SRF= 0.77634 -0.02728 0.26240 -0.39043 0.93296 1.42261 0.00000 0.00000 -0.39043 -0.83420 0.77634 0.00000 0.09711 0.00000 0.93296 0.77634 0.57180 0.00000 0.00000 -1.51972 MAIN DIRECTIONS OF THE EFG 0.7309 1.0000 0.5393 0.2175 -0.8706 1.0000 1.0000 -0.5415 -0.6118 :ANG004: ANGLE WITH OLD X-AXIS = 57.2 :ETA004: ASYMM. ETA = 0.87220 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 9.881379623 -4.192719326 8.947780055 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.330385307 -39.587245031 -31.080503792 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.674298143 -17.010131381 -26.320841615 33.226649515 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1725466E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1725466E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5089470E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5089470E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.8972077E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.8972077E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8211303E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8211303E-03 :DEN : DENSITY INTEGRAL = -29861.91008777 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92174 -0.92174 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31282 -0.31282 :VZERO:v0,v0c,v0x -1.81620 -0.92174 -0.89446 v5,v5c,v5x -1.81620 -0.92174 -0.89446 :VZERY:v0,v0c,v0x -1.23834 -0.31282 -0.92552 v5,v5c,v5x -1.23834 -0.31282 -0.92552 :VZERX:v0,v0c,v0x -1.85451 -0.95716 -0.89735 v5,v5c,v5x -1.85451 -0.95716 -0.89735 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5255 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 182 LOCAL ORBITAL :E1_0001: E( 1)= -1.7878 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 178 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 112 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 192 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 193 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 101 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6031 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 192 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6026 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 197 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4699118 -3.4695889 -3.4692946 -3.4689885 -1.7490937 :EIG00006: -1.7487649 -1.7444085 -1.7440239 -1.7346654 -1.7338759 :EIG00011: -1.7303437 -1.7292947 -1.7183638 -1.7163018 -1.7149022 :EIG00016: -1.7129424 -1.6526876 -1.6465806 -1.6450094 -1.6419606 :EIG00021: -0.7226359 -0.6788902 -0.6741657 -0.6600151 -0.6576184 :EIG00026: -0.6528202 -0.6371076 -0.6343340 -0.6216499 -0.6184610 :EIG00031: -0.6045738 -0.6035821 -0.4584942 -0.4570182 -0.4540758 :EIG00036: -0.4507585 -0.4391149 -0.4322613 -0.4301529 -0.4278562 :EIG00041: -0.4253573 -0.3978774 -0.3786427 -0.3764900 0.2630039 :EIG00046: 0.2642791 0.2755239 0.2871182 0.3233019 0.3234321 :EIG00051: 0.3274549 0.3514795 0.3533669 0.3572900 0.3617700 :EIG00056: 0.3641204 0.3745390 0.3795838 0.3858197 0.3904351 :EIG00061: 0.3945960 0.3984256 0.4062621 0.4249292 0.4457300 :EIG00066: 0.4496135 0.4533645 0.4666110 0.4708028 0.4742825 :EIG00071: 0.4908351 0.5030375 0.5072223 0.5107196 0.5163071 :EIG00076: 0.5206424 0.5322250 0.5424162 0.5465776 0.5506049 :EIG00081: 0.7716629 0.7749856 0.7819325 0.7983590 0.8552422 :EIG00086: 0.8660190 0.8792591 0.8835250 0.8908530 0.8923849 :EIG00091: 0.8949972 0.8962225 0.9011731 0.9031753 0.9047115 :EIG00096: 0.9105787 0.9122559 0.9150935 0.9174449 0.9202845 :EIG00101: 0.9204516 0.9224688 0.9236242 0.9251075 0.9260507 :EIG00106: 0.9293810 0.9317576 0.9319236 0.9340441 0.9348478 :EIG00111: 0.9354085 0.9364540 0.9378905 0.9408216 0.9415443 :EIG00116: 0.9425579 0.9441486 0.9463615 0.9486012 0.9566238 :EIG00121: 0.9573601 0.9702538 0.9790707 0.9812128 0.9873277 :EIG00126: 0.9973582 0.9980381 1.0031277 1.0147066 1.0239727 :EIG00131: 1.0615689 1.0706989 1.0828288 1.0834896 1.0884206 :EIG00136: 1.0958066 1.1122381 1.1205626 1.1399201 1.1682788 :EIG00141: 1.1740479 1.1864608 1.1874883 1.1914924 1.1981405 :EIG00146: 1.2018436 1.2134037 1.2179388 1.2202842 1.3606748 :EIG00151: 1.4331490 1.4346219 1.4930784 1.5251598 1.5648272 :EIG00156: 1.6577927 1.6635929 1.6924311 1.6977050 1.6987817 :EIG00161: 1.7074226 1.7127200 1.7272021 1.7561493 1.7776951 :EIG00166: 1.7822928 1.7871230 1.7910323 1.8017560 1.8267954 :EIG00171: 1.8413659 1.8624663 1.8734535 1.8863859 1.9158398 :EIG00176: 1.9334772 1.9501411 1.9565757 1.9666804 1.9918902 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541704 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4793 0.0375 1.9804 1.9821 1.9830 0.2482 0.2787 0.4847 0.2901 0.1776 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4383 5.7788 -1.7147 0.0502 -0.5980 0.0056 -0.5886 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: 0.0853 0.3537 0.1668 0.3712 1.4291 0.6204 0.0319 0.3995 QXX QXY QYY QZZ UP TO R :VZZ001: -1.81603 1.76321 -1.08537 2.90140 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691993 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3683 0.1682 1.7425 1.7390 1.7390 0.0639 0.0805 0.0676 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9430 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4497 0.2775 0.4552 0.3541 0.4340 0.1635 0.4653 QXX QXY QYY QZZ UP TO R :VZZ002: -3.46129 -9.59380 1.72696 1.73433 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.733652 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7052 4.0061 0.0170 0.0041 1.3397 1.3302 1.3361 0.0051 0.0024 0.0015 0.0029 0.0051 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: 1.6910 -0.6247 0.0428 -0.8102 0.0065 -1.2717 0.0018 -1.5279 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: 0.0141 0.3950 3.9633 0.4082 0.0105 0.6050 0.0023 0.5755 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56043 0.07520 -0.02987 0.59030 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.728832 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0034 0.0159 0.0039 1.3361 1.3354 1.3319 0.0031 0.0026 0.0029 0.0041 0.0033 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: 1.6903 -0.6247 0.0398 -0.8228 0.0061 -1.2962 0.0017 -1.5545 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: 0.0142 0.3917 3.9636 0.4096 0.0098 0.5948 0.0021 0.5623 QXX QXY QYY QZZ UP TO R :VZZ004: 0.03798 -0.44823 -0.40808 0.37010 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.067298 :SUM : SUM OF EIGENVALUES = -75.066969159 :XSUM : SUM OF EIGENVALUES = -107.145156630 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24226621029 Phidc= 5.37748255573 Eimp-TrlogGimp= 2.33628811498 Tr(Sigma*G)/2-Phidc= -4.13521634544 = 8.7388967435 sum_i Sigma_oo(i)*n(i)/2= 4.43798637857 *n/2= 4.69932647944 :EORB -1.21573128856 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638394550 Ry :2S 001: 2S -38.327361619 Ry :2PP001: 2P* -31.795719721 Ry :2P 001: 2P -31.371650034 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 10.040496106 3.064956610 -9.561255307 0.000000000 :1S 002: 1S -2844.609184171 Ry :2S 002: 2S -451.594027318 Ry :2PP002: 2P* -425.808286309 Ry :2P 002: 2P -395.442955847 Ry :3S 002: 3S -95.598342145 Ry :3PP002: 3P* -84.732405348 Ry :3P 002: 3P -78.813890252 Ry :3DD002: 3D* -59.792184883 Ry :3D 002: 3D -58.526014809 Ry :4S 002: 4S -18.303462050 Ry :4PP002: 4P* -14.306615282 Ry :4P 002: 4P -13.048800879 Ry :4DD002: 4D* -6.500275913 Ry :4D 002: 4D -6.282138169 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.170981535 11.409560860 24.659362493 0.000000000 :1S 003: 1S -36.454383811 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.726019722 5.897808786 7.764882813 -15.987065430 :1S 004: 1S -36.455518913 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838159 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.606300 0.000000 8473.913405 8571.519705 :RTO002: 2 491.091330 0.000000 537553.494172 538044.585502 :RTO003: 3 14.975298 0.000000 304.060009 319.035307 :RTO004: 4 14.968887 0.000000 304.061500 319.030386 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3673013 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5417041 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903747 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7336519 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7288316 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06088 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3068534 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5414958 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900734 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7331226 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292974 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001923 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002705 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006159 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004711 :DIS : CHARGE DISTANCE ( 0.0006159 for atom 3 spin 1) 0.0004042 :BIG check (qbig,qrms,qtot) 0.205D-03 0.306D-03 0.404D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.467989263296471E-008 20 :PLANE: INTERSTITIAL TOTAL 55.60519 DISTAN 0.670D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.443D-01 % :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.237D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 84 :INFO : Bounds 0.672D-01 0.200D+00 0.210D+01 0.672D-01 :DIRM : MEMORY 8/8 RESCALE 2.369 RED 1.053 PRED 0.104 NEXT 0.048 :INFO : DMIXM and Projections 0.672D-01 0.476D-01 :DIRP : |BROYD|= 0.377D-02 |PRATT|= 0.121D-02 ANGLE= 158.0 DEGREES :DIRB : |BROYD|= 0.968D-02 |PRATT|= 0.329D-02 ANGLE= 155.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3090514 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413326 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900026 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7330914 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7291553 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73834582 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1.284 -1.128 -0.613 0.000 partial forces :FOR003: 3.ATOM 28.900 -28.178 -6.421 0.000 partial forces :FOR004: 4.ATOM 27.659 -11.112 -18.556 17.240 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.613 0.000 -1.128 partial forces :FCA003: 3.ATOM -6.421 0.000 -28.178 partial forces :FCA004: 4.ATOM -11.112 -18.556 17.240 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 -0.613475252 0.000000000 -1.127762716 partial forces :FGL003: 3.ATOM -6.421141299 0.000000000 -28.177684171 partial forces :FGL004: 4.ATOM -11.112322595 -18.555958802 17.239584085 partial forces ------- LaTiO3.scf0 -------- --------- :ITE107:107. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23802E+00 :EFG001: EFG = -3.14065 *10**21 V / m**2 V20 TOT/SRF= 2.52968 0.06102 V22 TOT/SRF= -0.57163 -0.02048 V22M TOT/SRF= 1.56753 0.01596 V21 TOT/SRF= -0.25584 -0.00171 V21M TOT/SRF= 0.09760 -0.00288 -2.03214 1.56753 -0.25584 -3.14065 0.00000 0.00000 1.56753 -0.88888 0.09760 0.00000 0.20636 0.00000 -0.25584 0.09760 2.92102 0.00000 0.00000 2.93429 MAIN DIRECTIONS OF THE EFG 1.0000 0.6969 -0.0499 -0.6984 1.0000 0.0051 0.0535 0.0297 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 34.9 :ETA001: ASYMM. ETA = 0.86859 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25894E+00 :EFG002: EFG = -10.81300 *10**21 V / m**2 V20 TOT/SRF= 1.50195 0.00482 V22 TOT/SRF= -2.58674 -0.00704 V22M TOT/SRF= -9.60358 -0.03068 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.45389 -9.60358 0.00000 -10.81300 0.00000 0.00000 -9.60358 1.71958 0.00000 0.00000 9.07869 0.00000 0.00000 0.00000 1.73431 0.00000 0.00000 1.73431 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7663 0.0000 0.7663 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.67922 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71563E+00 :EFG003: EFG = 1.42346 *10**21 V / m**2 V20 TOT/SRF= 1.23275 0.64729 V22 TOT/SRF= -0.13424 0.10701 V22M TOT/SRF= 0.13568 0.06185 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84597 0.13568 0.00000 -0.90259 0.00000 0.00000 0.13568 -0.57749 0.00000 0.00000 -0.52086 0.00000 0.00000 0.00000 1.42346 0.00000 0.00000 1.42346 MAIN DIRECTIONS OF THE EFG 1.0000 0.4173 0.0000 -0.4173 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.7 :ETA003: ASYMM. ETA = 0.26817 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71783E+00 :EFG004: EFG = -1.51608 *10**21 V / m**2 V20 TOT/SRF= 0.49127 0.15592 V22 TOT/SRF= 0.54099 0.29585 V22M TOT/SRF= -0.39241 0.05896 V21 TOT/SRF= 0.92608 0.55281 V21M TOT/SRF= 0.77858 -0.02716 0.25736 -0.39241 0.92608 1.41220 0.00000 0.00000 -0.39241 -0.82463 0.77858 0.00000 0.10388 0.00000 0.92608 0.77858 0.56727 0.00000 0.00000 -1.51608 MAIN DIRECTIONS OF THE EFG 0.7270 1.0000 0.5423 0.2205 -0.8711 1.0000 1.0000 -0.5348 -0.6148 :ANG004: ANGLE WITH OLD X-AXIS = 57.4 :ETA004: ASYMM. ETA = 0.86296 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 7.787233903 -4.081946316 6.631645808 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.516223070 -39.688292934 -31.252651044 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.540722662 -17.058140089 -26.177238020 33.132000950 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1724958E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1724958E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5089919E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5089919E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.8972449E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.8972449E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8228055E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8228055E-03 :DEN : DENSITY INTEGRAL = -29861.88843964 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92179 -0.92179 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31275 -0.31275 :VZERO:v0,v0c,v0x -1.81629 -0.92179 -0.89449 v5,v5c,v5x -1.81629 -0.92179 -0.89449 :VZERY:v0,v0c,v0x -1.23833 -0.31275 -0.92558 v5,v5c,v5x -1.23833 -0.31275 -0.92558 :VZERX:v0,v0c,v0x -1.85461 -0.95722 -0.89739 v5,v5c,v5x -1.85461 -0.95722 -0.89739 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5256 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= -1.7879 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 174 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 186 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 192 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 104 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6032 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 196 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6026 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 194 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4700067 -3.4696837 -3.4693895 -3.4690834 -1.7491340 :EIG00006: -1.7488035 -1.7444581 -1.7440660 -1.7347827 -1.7339350 :EIG00011: -1.7303626 -1.7293673 -1.7185132 -1.7165009 -1.7149952 :EIG00016: -1.7130906 -1.6526823 -1.6465825 -1.6450040 -1.6419554 :EIG00021: -0.7226150 -0.6788947 -0.6741764 -0.6600265 -0.6576410 :EIG00026: -0.6528280 -0.6370893 -0.6343279 -0.6216534 -0.6184783 :EIG00031: -0.6045790 -0.6035900 -0.4584741 -0.4570110 -0.4540673 :EIG00036: -0.4507527 -0.4390937 -0.4322487 -0.4301378 -0.4278472 :EIG00041: -0.4253539 -0.3978736 -0.3786324 -0.3764771 0.2630046 :EIG00046: 0.2643097 0.2755344 0.2870573 0.3233368 0.3233827 :EIG00051: 0.3274873 0.3514836 0.3533824 0.3573104 0.3617826 :EIG00056: 0.3641241 0.3745186 0.3795737 0.3858191 0.3904349 :EIG00061: 0.3945597 0.3984283 0.4062725 0.4248952 0.4457048 :EIG00066: 0.4495655 0.4533518 0.4666056 0.4707746 0.4742762 :EIG00071: 0.4908218 0.5030299 0.5072090 0.5107387 0.5163295 :EIG00076: 0.5206622 0.5322325 0.5424215 0.5465563 0.5506097 :EIG00081: 0.7715906 0.7749198 0.7819513 0.7983594 0.8551808 :EIG00086: 0.8659850 0.8792171 0.8834527 0.8908336 0.8923531 :EIG00091: 0.8949423 0.8962133 0.9011515 0.9031830 0.9046965 :EIG00096: 0.9105636 0.9122232 0.9150707 0.9174223 0.9202686 :EIG00101: 0.9204330 0.9224465 0.9235998 0.9250421 0.9260280 :EIG00106: 0.9293611 0.9317357 0.9319046 0.9340403 0.9348237 :EIG00111: 0.9353861 0.9364129 0.9378687 0.9408021 0.9415183 :EIG00116: 0.9425302 0.9441219 0.9463301 0.9485372 0.9565991 :EIG00121: 0.9573403 0.9702066 0.9790593 0.9812312 0.9872591 :EIG00126: 0.9973235 0.9980351 1.0031215 1.0146177 1.0239811 :EIG00131: 1.0615821 1.0707039 1.0828374 1.0833774 1.0883994 :EIG00136: 1.0957991 1.1122377 1.1205370 1.1399324 1.1682994 :EIG00141: 1.1740660 1.1864653 1.1875104 1.1915309 1.1980742 :EIG00146: 1.2017945 1.2134087 1.2179521 1.2202964 1.3606912 :EIG00151: 1.4331734 1.4346377 1.4930986 1.5251732 1.5648407 :EIG00156: 1.6577974 1.6636284 1.6924498 1.6977095 1.6987839 :EIG00161: 1.7074282 1.7127356 1.7272198 1.7561690 1.7776975 :EIG00166: 1.7823002 1.7871119 1.7910349 1.8017506 1.8267972 :EIG00171: 1.8413744 1.8624665 1.8734516 1.8863900 1.9158333 :EIG00176: 1.9334732 1.9501511 1.9565752 1.9667056 1.9919132 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541981 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4796 0.0375 1.9804 1.9821 1.9830 0.2483 0.2788 0.4848 0.2901 0.1776 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4384 5.7787 -1.7148 0.0502 -0.5979 0.0056 -0.5886 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: 0.0853 0.3536 0.1667 0.3712 1.4294 0.6204 0.0319 0.3995 QXX QXY QYY QZZ UP TO R :VZZ001: -1.80933 1.77422 -1.09518 2.90451 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691959 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3683 0.1682 1.7425 1.7390 1.7390 0.0639 0.0805 0.0676 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9430 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4497 0.2775 0.4551 0.3541 0.4340 0.1635 0.4653 QXX QXY QYY QZZ UP TO R :VZZ002: -3.45982 -9.59298 1.72864 1.73118 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.733668 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0061 0.0170 0.0041 1.3397 1.3303 1.3361 0.0051 0.0024 0.0015 0.0029 0.0051 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: 1.6910 -0.6247 0.0428 -0.8102 0.0065 -1.2717 0.0018 -1.5281 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: 0.0141 0.3950 3.9633 0.4083 0.0105 0.6050 0.0023 0.5755 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56204 0.07536 -0.03220 0.59423 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.728873 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0034 0.0159 0.0039 1.3361 1.3354 1.3319 0.0031 0.0026 0.0029 0.0041 0.0033 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: 1.6903 -0.6246 0.0398 -0.8228 0.0061 -1.2962 0.0017 -1.5545 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: 0.0142 0.3916 3.9637 0.4096 0.0098 0.5948 0.0021 0.5623 QXX QXY QYY QZZ UP TO R :VZZ004: 0.03840 -0.44742 -0.40849 0.37008 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.068323 :SUM : SUM OF EIGENVALUES = -75.069226546 :XSUM : SUM OF EIGENVALUES = -107.148759022 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24226621029 Phidc= 5.37748255573 Eimp-TrlogGimp= 2.33628811498 Tr(Sigma*G)/2-Phidc= -4.13521634544 = 8.7388967435 sum_i Sigma_oo(i)*n(i)/2= 4.43798637857 *n/2= 4.69932647944 :EORB -1.21573128856 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638530911 Ry :2S 001: 2S -38.327498964 Ry :2PP001: 2P* -31.795856870 Ry :2P 001: 2P -31.371787195 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 7.932768973 2.983552062 -7.350322488 0.000000000 :1S 002: 1S -2844.609253871 Ry :2S 002: 2S -451.594105180 Ry :2PP002: 2P* -425.808362673 Ry :2P 002: 2P -395.443032747 Ry :3S 002: 3S -95.598425070 Ry :3PP002: 3P* -84.732488167 Ry :3P 002: 3P -78.813972856 Ry :3DD002: 3D* -59.792267697 Ry :3D 002: 3D -58.526097615 Ry :4S 002: 4S -18.303518758 Ry :4PP002: 4P* -14.306669890 Ry :4P 002: 4P -13.048852922 Ry :4DD002: 4D* -6.500322441 Ry :4D 002: 4D -6.282183848 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.245569932 11.321881924 24.781768916 0.000000000 :1S 003: 1S -36.454382273 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.605873879 5.895727235 7.685277753 -15.885699514 :1S 004: 1S -36.455557907 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838168 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.607152 0.000000 8473.913347 8571.520498 :RTO002: 2 491.086873 0.000000 537553.497656 538044.584529 :RTO003: 3 14.975080 0.000000 304.059940 319.035019 :RTO004: 4 14.969084 0.000000 304.061513 319.030597 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3666147 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5419808 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903410 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7336679 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7288731 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06156 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3090514 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413326 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900026 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7330914 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7291553 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004796 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004183 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005664 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002777 :DIS : CHARGE DISTANCE ( 0.0005664 for atom 3 spin 1) 0.0004040 :BIG check (qbig,qrms,qtot) 0.189D-03 0.297D-03 0.404D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.072618083088158E-008 20 :PLANE: INTERSTITIAL TOTAL 55.60810 DISTAN 0.810D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.530D-01 % :REDuction and DMIX in Broyd: 1.0974 0.2000 :INFO : Dynamic rescale 0.239D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 85 :INFO : Bounds 0.561D-01 0.200D+00 0.261D+01 0.561D-01 :DIRM : MEMORY 8/8 RESCALE 2.388 RED 1.198 PRED 0.048 NEXT 0.038 :INFO : DMIXM and Projections 0.561D-01 0.383D-01 :DIRP : |BROYD|= 0.372D-03 |PRATT|= 0.123D-02 ANGLE= 164.6 DEGREES :DIRB : |BROYD|= 0.987D-03 |PRATT|= 0.329D-02 ANGLE= 164.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3090903 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413362 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899879 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7330984 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7291525 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73759384 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1.313 -1.098 -0.719 0.000 partial forces :FOR003: 3.ATOM 29.095 -28.366 -6.471 0.000 partial forces :FOR004: 4.ATOM 27.640 -11.162 -18.492 17.246 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.719 0.000 -1.098 partial forces :FCA003: 3.ATOM -6.471 0.000 -28.366 partial forces :FCA004: 4.ATOM -11.162 -18.492 17.246 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 -0.718676680 0.000000000 -1.098394254 partial forces :FGL003: 3.ATOM -6.470882128 0.000000000 -28.366411010 partial forces :FGL004: 4.ATOM -11.162412854 -18.491960267 17.246301436 partial forces ------- LaTiO3.scf0 -------- --------- :ITE108:108. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23803E+00 :EFG001: EFG = -3.14069 *10**21 V / m**2 V20 TOT/SRF= 2.53054 0.06104 V22 TOT/SRF= -0.57495 -0.02056 V22M TOT/SRF= 1.56554 0.01590 V21 TOT/SRF= -0.25742 -0.00175 V21M TOT/SRF= 0.10037 -0.00281 -2.03596 1.56554 -0.25742 -3.14069 0.00000 0.00000 1.56554 -0.88606 0.10037 0.00000 0.20522 0.00000 -0.25742 0.10037 2.92202 0.00000 0.00000 2.93546 MAIN DIRECTIONS OF THE EFG 1.0000 0.6952 -0.0500 -0.6968 1.0000 0.0058 0.0540 0.0289 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 34.9 :ETA001: ASYMM. ETA = 0.86931 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25894E+00 :EFG002: EFG = -10.81257 *10**21 V / m**2 V20 TOT/SRF= 1.50140 0.00481 V22 TOT/SRF= -2.58685 -0.00704 V22M TOT/SRF= -9.60343 -0.03068 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.45368 -9.60343 0.00000 -10.81257 0.00000 0.00000 -9.60343 1.72002 0.00000 0.00000 9.07891 0.00000 0.00000 0.00000 1.73366 0.00000 0.00000 1.73366 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7663 0.0000 0.7663 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.67932 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71562E+00 :EFG003: EFG = 1.42377 *10**21 V / m**2 V20 TOT/SRF= 1.23302 0.64732 V22 TOT/SRF= -0.13411 0.10702 V22M TOT/SRF= 0.13552 0.06185 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84600 0.13552 0.00000 -0.90255 0.00000 0.00000 0.13552 -0.57777 0.00000 0.00000 -0.52122 0.00000 0.00000 0.00000 1.42377 0.00000 0.00000 1.42377 MAIN DIRECTIONS OF THE EFG 1.0000 0.4173 0.0000 -0.4173 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.6 :ETA003: ASYMM. ETA = 0.26783 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71783E+00 :EFG004: EFG = -1.51634 *10**21 V / m**2 V20 TOT/SRF= 0.49121 0.15589 V22 TOT/SRF= 0.54072 0.29584 V22M TOT/SRF= -0.39261 0.05896 V21 TOT/SRF= 0.92645 0.55280 V21M TOT/SRF= 0.77872 -0.02715 0.25712 -0.39261 0.92645 1.41244 0.00000 0.00000 -0.39261 -0.82432 0.77872 0.00000 0.10391 0.00000 0.92645 0.77872 0.56720 0.00000 0.00000 -1.51634 MAIN DIRECTIONS OF THE EFG 0.7270 1.0000 0.5427 0.2205 -0.8716 1.0000 1.0000 -0.5347 -0.6151 :ANG004: ANGLE WITH OLD X-AXIS = 57.4 :ETA004: ASYMM. ETA = 0.86295 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 7.907314436 -4.023486642 6.807141605 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.481294775 -39.638543585 -31.259350355 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.551042043 -17.047817027 -26.193815210 33.138397827 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1724953E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1724953E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5089961E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5089961E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.8971116E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.8971116E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8228532E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8228532E-03 :DEN : DENSITY INTEGRAL = -29861.88617584 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92179 -0.92179 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31274 -0.31274 :VZERO:v0,v0c,v0x -1.81629 -0.92179 -0.89449 v5,v5c,v5x -1.81629 -0.92179 -0.89449 :VZERY:v0,v0c,v0x -1.23832 -0.31274 -0.92558 v5,v5c,v5x -1.23832 -0.31274 -0.92558 :VZERX:v0,v0c,v0x -1.85461 -0.95723 -0.89739 v5,v5c,v5x -1.85461 -0.95723 -0.89739 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5256 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 185 LOCAL ORBITAL :E1_0001: E( 1)= -1.7879 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 172 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 188 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 196 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 103 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6032 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 192 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6026 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 197 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4699996 -3.4696766 -3.4693825 -3.4690763 -1.7491304 :EIG00006: -1.7487996 -1.7444557 -1.7440626 -1.7347801 -1.7339254 :EIG00011: -1.7303482 -1.7293594 -1.7185053 -1.7164989 -1.7149812 :EIG00016: -1.7130823 -1.6526895 -1.6465898 -1.6450113 -1.6419627 :EIG00021: -0.7226127 -0.6788948 -0.6741780 -0.6600280 -0.6576445 :EIG00026: -0.6528285 -0.6370862 -0.6343258 -0.6216530 -0.6184797 :EIG00031: -0.6045777 -0.6035889 -0.4584781 -0.4570160 -0.4540728 :EIG00036: -0.4507582 -0.4390989 -0.4322545 -0.4301432 -0.4278533 :EIG00041: -0.4253593 -0.3978772 -0.3786367 -0.3764812 0.2630058 :EIG00046: 0.2643136 0.2755379 0.2870510 0.3233411 0.3233825 :EIG00051: 0.3274948 0.3514841 0.3533842 0.3573131 0.3617857 :EIG00056: 0.3641258 0.3745176 0.3795744 0.3858211 0.3904357 :EIG00061: 0.3945563 0.3984309 0.4062737 0.4248922 0.4457028 :EIG00066: 0.4495607 0.4533508 0.4666060 0.4707706 0.4742767 :EIG00071: 0.4908208 0.5030296 0.5072081 0.5107422 0.5163337 :EIG00076: 0.5206660 0.5322346 0.5424236 0.5465548 0.5506110 :EIG00081: 0.7715914 0.7749196 0.7819624 0.7983694 0.8551797 :EIG00086: 0.8659906 0.8792170 0.8834497 0.8908282 0.8923506 :EIG00091: 0.8949364 0.8962117 0.9011449 0.9031843 0.9046883 :EIG00096: 0.9105559 0.9122143 0.9150621 0.9174130 0.9202595 :EIG00101: 0.9204236 0.9224370 0.9235903 0.9250328 0.9260188 :EIG00106: 0.9293523 0.9317265 0.9318957 0.9340372 0.9348141 :EIG00111: 0.9353780 0.9364041 0.9378594 0.9407945 0.9415100 :EIG00116: 0.9425219 0.9441134 0.9463216 0.9485336 0.9566009 :EIG00121: 0.9573358 0.9702028 0.9790604 0.9812408 0.9872599 :EIG00126: 0.9973243 0.9980327 1.0031204 1.0146134 1.0239778 :EIG00131: 1.0615810 1.0707007 1.0828339 1.0833734 1.0883945 :EIG00136: 1.0957961 1.1122379 1.1205354 1.1399333 1.1682962 :EIG00141: 1.1740619 1.1864684 1.1875150 1.1915450 1.1980727 :EIG00146: 1.2017914 1.2134059 1.2179502 1.2202932 1.3606907 :EIG00151: 1.4331732 1.4346361 1.4930985 1.5251725 1.5648405 :EIG00156: 1.6577955 1.6636300 1.6924510 1.6977094 1.6987838 :EIG00161: 1.7074283 1.7127369 1.7272180 1.7561711 1.7776982 :EIG00166: 1.7822975 1.7871102 1.7910359 1.8017498 1.8267949 :EIG00171: 1.8413777 1.8624667 1.8734513 1.8863889 1.9158322 :EIG00176: 1.9334715 1.9501530 1.9565744 1.9667066 1.9919155 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542019 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4796 0.0375 1.9804 1.9821 1.9830 0.2483 0.2788 0.4848 0.2901 0.1776 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4384 5.7788 -1.7148 0.0502 -0.5979 0.0056 -0.5886 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: 0.0853 0.3537 0.1667 0.3711 1.4294 0.6204 0.0319 0.3995 QXX QXY QYY QZZ UP TO R :VZZ001: -1.80801 1.77511 -1.09607 2.90408 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691927 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3683 0.1682 1.7425 1.7390 1.7390 0.0639 0.0805 0.0676 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9430 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4497 0.2775 0.4551 0.3541 0.4341 0.1635 0.4653 QXX QXY QYY QZZ UP TO R :VZZ002: -3.45980 -9.59288 1.72885 1.73095 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.733686 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7052 4.0061 0.0170 0.0041 1.3397 1.3303 1.3361 0.0051 0.0024 0.0015 0.0029 0.0051 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: 1.6910 -0.6247 0.0428 -0.8102 0.0065 -1.2717 0.0018 -1.5281 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: 0.0141 0.3950 3.9633 0.4083 0.0105 0.6050 0.0023 0.5755 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56207 0.07538 -0.03217 0.59424 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.728859 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0034 0.0159 0.0039 1.3361 1.3354 1.3319 0.0031 0.0026 0.0029 0.0041 0.0033 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: 1.6903 -0.6246 0.0398 -0.8228 0.0061 -1.2962 0.0017 -1.5545 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: 0.0142 0.3917 3.9637 0.4095 0.0098 0.5948 0.0021 0.5623 QXX QXY QYY QZZ UP TO R :VZZ004: 0.03837 -0.44737 -0.40832 0.36995 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.068264 :SUM : SUM OF EIGENVALUES = -75.069163470 :XSUM : SUM OF EIGENVALUES = -107.148573181 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24226621029 Phidc= 5.37748255573 Eimp-TrlogGimp= 2.33628811498 Tr(Sigma*G)/2-Phidc= -4.13521634544 = 8.7388967435 sum_i Sigma_oo(i)*n(i)/2= 4.43798637857 *n/2= 4.69932647944 :EORB -1.21573128856 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638520949 Ry :2S 001: 2S -38.327488905 Ry :2PP001: 2P* -31.795846779 Ry :2P 001: 2P -31.371777107 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 8.065929083 2.949840883 -7.507173285 0.000000000 :1S 002: 1S -2844.609271415 Ry :2S 002: 2S -451.594121821 Ry :2PP002: 2P* -425.808379465 Ry :2P 002: 2P -395.443049484 Ry :3S 002: 3S -95.598440649 Ry :3PP002: 3P* -84.732503808 Ry :3P 002: 3P -78.813988424 Ry :3DD002: 3D* -59.792283411 Ry :3D 002: 3D -58.526113308 Ry :4S 002: 4S -18.303532006 Ry :4PP002: 4P* -14.306683027 Ry :4P 002: 4P -13.048865907 Ry :4DD002: 4D* -6.500335058 Ry :4D 002: 4D -6.282196410 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.244039139 11.310691964 24.785195499 0.000000000 :1S 003: 1S -36.454383488 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.607659525 5.893291172 7.689409067 -15.886695703 :1S 004: 1S -36.455560871 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838168 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.607018 0.000000 8473.913347 8571.520365 :RTO002: 2 491.083827 0.000000 537553.498139 538044.581966 :RTO003: 3 14.975252 0.000000 304.059939 319.035191 :RTO004: 4 14.968963 0.000000 304.061522 319.030486 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3665992 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5420190 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903089 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7336856 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7288589 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06152 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3090903 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413362 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899879 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7330984 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7291525 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005112 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004224 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005755 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002844 :DIS : CHARGE DISTANCE ( 0.0005755 for atom 3 spin 1) 0.0004156 :BIG check (qbig,qrms,qtot) 0.192D-03 0.305D-03 0.416D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.245660565609743E-008 20 :PLANE: INTERSTITIAL TOTAL 55.60814 DISTAN 0.824D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.539D-01 % :REDuction and DMIX in Broyd: 1.0974 0.2000 :INFO : Dynamic rescale 0.240D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 86 :INFO : Bounds 0.551D-01 0.200D+00 0.296D+01 0.551D-01 :DIRM : MEMORY 8/8 RESCALE 2.405 RED 1.018 PRED 0.038 NEXT 0.034 :INFO : DMIXM and Projections 0.551D-01 0.338D-01 :DIRP : |BROYD|= 0.171D-02 |PRATT|= 0.124D-02 ANGLE= 13.1 DEGREES :DIRB : |BROYD|= 0.452D-02 |PRATT|= 0.330D-02 ANGLE= 14.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3088613 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413169 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900582 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7330677 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7291709 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73764652 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1.282 -1.074 -0.700 0.000 partial forces :FOR003: 3.ATOM 29.058 -28.328 -6.474 0.000 partial forces :FOR004: 4.ATOM 27.649 -11.155 -18.504 17.252 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.700 0.000 -1.074 partial forces :FCA003: 3.ATOM -6.474 0.000 -28.328 partial forces :FCA004: 4.ATOM -11.155 -18.504 17.252 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 -0.700031680 0.000000000 -1.073645759 partial forces :FGL003: 3.ATOM -6.474154856 0.000000000 -28.327851621 partial forces :FGL004: 4.ATOM -11.154525855 -18.504406143 17.251702124 partial forces ------- LaTiO3.scf0 -------- --------- :ITE109:109. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23801E+00 :EFG001: EFG = -3.14246 *10**21 V / m**2 V20 TOT/SRF= 2.52820 0.06099 V22 TOT/SRF= -0.56036 -0.02022 V22M TOT/SRF= 1.57536 0.01616 V21 TOT/SRF= -0.25038 -0.00158 V21M TOT/SRF= 0.08797 -0.00312 -2.02001 1.57536 -0.25038 -3.14246 0.00000 0.00000 1.57536 -0.89930 0.08797 0.00000 0.21047 0.00000 -0.25038 0.08797 2.91931 0.00000 0.00000 2.93199 MAIN DIRECTIONS OF THE EFG 1.0000 0.7026 -0.0498 -0.7043 1.0000 0.0025 0.0515 0.0325 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 35.2 :ETA001: ASYMM. ETA = 0.86605 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25894E+00 :EFG002: EFG = -10.81467 *10**21 V / m**2 V20 TOT/SRF= 1.50380 0.00484 V22 TOT/SRF= -2.58646 -0.00706 V22M TOT/SRF= -9.60427 -0.03068 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.45468 -9.60427 0.00000 -10.81467 0.00000 0.00000 -9.60427 1.71824 0.00000 0.00000 9.07823 0.00000 0.00000 0.00000 1.73644 0.00000 0.00000 1.73644 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7663 0.0000 0.7663 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.67887 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71566E+00 :EFG003: EFG = 1.42300 *10**21 V / m**2 V20 TOT/SRF= 1.23235 0.64718 V22 TOT/SRF= -0.13459 0.10698 V22M TOT/SRF= 0.13622 0.06186 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84609 0.13622 0.00000 -0.90299 0.00000 0.00000 0.13622 -0.57691 0.00000 0.00000 -0.52000 0.00000 0.00000 0.00000 1.42300 0.00000 0.00000 1.42300 MAIN DIRECTIONS OF THE EFG 1.0000 0.4177 0.0000 -0.4177 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.7 :ETA003: ASYMM. ETA = 0.26914 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71780E+00 :EFG004: EFG = -1.51542 *10**21 V / m**2 V20 TOT/SRF= 0.49165 0.15600 V22 TOT/SRF= 0.54221 0.29590 V22M TOT/SRF= -0.39166 0.05896 V21 TOT/SRF= 0.92524 0.55283 V21M TOT/SRF= 0.77800 -0.02719 0.25836 -0.39166 0.92524 1.41199 0.00000 0.00000 -0.39166 -0.82607 0.77800 0.00000 0.10343 0.00000 0.92524 0.77800 0.56771 0.00000 0.00000 -1.51542 MAIN DIRECTIONS OF THE EFG 0.7272 1.0000 0.5409 0.2204 -0.8697 1.0000 1.0000 -0.5356 -0.6137 :ANG004: ANGLE WITH OLD X-AXIS = 57.4 :ETA004: ASYMM. ETA = 0.86350 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 7.578256301 -4.183167720 6.319104082 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.599154958 -39.818363582 -31.221345327 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.531160267 -17.086169250 -26.151427524 33.124797571 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1725018E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1725018E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5089761E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5089761E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.8976840E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.8976840E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8225902E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8225902E-03 :DEN : DENSITY INTEGRAL = -29861.89707075 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92180 -0.92180 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31280 -0.31280 :VZERO:v0,v0c,v0x -1.81629 -0.92180 -0.89448 v5,v5c,v5x -1.81629 -0.92180 -0.89448 :VZERY:v0,v0c,v0x -1.23837 -0.31280 -0.92556 v5,v5c,v5x -1.23837 -0.31280 -0.92556 :VZERX:v0,v0c,v0x -1.85458 -0.95720 -0.89738 v5,v5c,v5x -1.85458 -0.95720 -0.89738 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5256 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 186 LOCAL ORBITAL :E1_0001: E( 1)= -1.7879 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 172 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 188 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 196 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6032 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 193 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6026 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 192 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4700351 -3.4697122 -3.4694180 -3.4691119 -1.7491575 :EIG00006: -1.7488278 -1.7444776 -1.7440891 -1.7347951 -1.7339729 :EIG00011: -1.7304176 -1.7293995 -1.7185359 -1.7165032 -1.7150401 :EIG00016: -1.7131150 -1.6526553 -1.6465551 -1.6449766 -1.6419279 :EIG00021: -0.7226222 -0.6788945 -0.6741710 -0.6600214 -0.6576297 :EIG00026: -0.6528254 -0.6370989 -0.6343342 -0.6216547 -0.6184737 :EIG00031: -0.6045831 -0.6035933 -0.4584592 -0.4569916 -0.4540465 :EIG00036: -0.4507317 -0.4390744 -0.4322276 -0.4301180 -0.4278251 :EIG00041: -0.4253339 -0.3978590 -0.3786162 -0.3764617 0.2629996 :EIG00046: 0.2642963 0.2755220 0.2870772 0.3233123 0.3233894 :EIG00051: 0.3274605 0.3514816 0.3533760 0.3573006 0.3617728 :EIG00056: 0.3641188 0.3745220 0.3795715 0.3858135 0.3904319 :EIG00061: 0.3945713 0.3984203 0.4062682 0.4249047 0.4457115 :EIG00066: 0.4495807 0.4533553 0.4666049 0.4707870 0.4742754 :EIG00071: 0.4908254 0.5030313 0.5072123 0.5107272 0.5163156 :EIG00076: 0.5206502 0.5322260 0.5424150 0.5465614 0.5506051 :EIG00081: 0.7715867 0.7749174 0.7819092 0.7983211 0.8551814 :EIG00086: 0.8659666 0.8792182 0.8834610 0.8908549 0.8923602 :EIG00091: 0.8949634 0.8962196 0.9011769 0.9031787 0.9047277 :EIG00096: 0.9105929 0.9122559 0.9151043 0.9174584 0.9203029 :EIG00101: 0.9204690 0.9224827 0.9236351 0.9250757 0.9260629 :EIG00106: 0.9293941 0.9317704 0.9319380 0.9340525 0.9348603 :EIG00111: 0.9354175 0.9364453 0.9379043 0.9408311 0.9415500 :EIG00116: 0.9425620 0.9441551 0.9463626 0.9485522 0.9565945 :EIG00121: 0.9573579 0.9702214 0.9790539 0.9811944 0.9872542 :EIG00126: 0.9973202 0.9980450 1.0031244 1.0146316 1.0239932 :EIG00131: 1.0615863 1.0707163 1.0828497 1.0833901 1.0884157 :EIG00136: 1.0958099 1.1122375 1.1205435 1.1399292 1.1683109 :EIG00141: 1.1740810 1.1864523 1.1874938 1.1914788 1.1980788 :EIG00146: 1.2018059 1.2134196 1.2179599 1.2203084 1.3606927 :EIG00151: 1.4331742 1.4346423 1.4930992 1.5251755 1.5648418 :EIG00156: 1.6578041 1.6636232 1.6924448 1.6977092 1.6987841 :EIG00161: 1.7074276 1.7127312 1.7272253 1.7561611 1.7776941 :EIG00166: 1.7823081 1.7871166 1.7910323 1.8017516 1.8268032 :EIG00171: 1.8413640 1.8624663 1.8734534 1.8863933 1.9158368 :EIG00176: 1.9334784 1.9501450 1.9565779 1.9667017 1.9919047 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542218 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9456 1.4797 0.0375 1.9805 1.9821 1.9830 0.2483 0.2788 0.4849 0.2902 0.1776 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4384 5.7789 -1.7148 0.0502 -0.5979 0.0056 -0.5886 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: 0.0853 0.3537 0.1667 0.3711 1.4295 0.6204 0.0319 0.3995 QXX QXY QYY QZZ UP TO R :VZZ001: -1.81383 1.77084 -1.09182 2.90565 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691951 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2206 0.3683 0.1682 1.7425 1.7391 1.7390 0.0639 0.0804 0.0676 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9431 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4497 0.2775 0.4552 0.3541 0.4341 0.1634 0.4653 QXX QXY QYY QZZ UP TO R :VZZ002: -3.46000 -9.59336 1.72795 1.73205 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.733685 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7052 4.0061 0.0170 0.0041 1.3397 1.3303 1.3361 0.0051 0.0024 0.0015 0.0029 0.0051 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: 1.6910 -0.6247 0.0428 -0.8102 0.0065 -1.2717 0.0018 -1.5281 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: 0.0141 0.3950 3.9633 0.4083 0.0105 0.6050 0.0023 0.5755 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56192 0.07525 -0.03230 0.59422 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.728877 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0034 0.0159 0.0039 1.3361 1.3354 1.3319 0.0031 0.0026 0.0029 0.0041 0.0033 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: 1.6903 -0.6247 0.0398 -0.8227 0.0061 -1.2962 0.0017 -1.5546 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: 0.0142 0.3916 3.9637 0.4095 0.0098 0.5948 0.0021 0.5623 QXX QXY QYY QZZ UP TO R :VZZ004: 0.03855 -0.44759 -0.40909 0.37054 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.068537 :SUM : SUM OF EIGENVALUES = -75.069504865 :XSUM : SUM OF EIGENVALUES = -107.149484867 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24226621029 Phidc= 5.37748255573 Eimp-TrlogGimp= 2.33628811498 Tr(Sigma*G)/2-Phidc= -4.13521634544 = 8.7388967435 sum_i Sigma_oo(i)*n(i)/2= 4.43798637857 *n/2= 4.69932647944 :EORB -1.21573128856 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638575410 Ry :2S 001: 2S -38.327539927 Ry :2PP001: 2P* -31.795898393 Ry :2P 001: 2P -31.371828679 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 7.698025187 3.021539826 -7.080246385 0.000000000 :1S 002: 1S -2844.609186207 Ry :2S 002: 2S -451.594040549 Ry :2PP002: 2P* -425.808297538 Ry :2P 002: 2P -395.442967798 Ry :3S 002: 3S -95.598364297 Ry :3PP002: 3P* -84.732427167 Ry :3P 002: 3P -78.813912133 Ry :3DD002: 3D* -59.792206409 Ry :3D 002: 3D -58.526036412 Ry :4S 002: 4S -18.303467424 Ry :4PP002: 4P* -14.306619045 Ry :4P 002: 4P -13.048802732 Ry :4DD002: 4D* -6.500273814 Ry :4D 002: 4D -6.282135456 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.243426175 11.356849116 24.763405418 0.000000000 :1S 003: 1S -36.454382036 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.610134095 5.903110619 7.681184636 -15.889926955 :1S 004: 1S -36.455545052 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838164 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.607400 0.000000 8473.913396 8571.520797 :RTO002: 2 491.086422 0.000000 537553.495721 538044.582143 :RTO003: 3 14.975309 0.000000 304.059948 319.035257 :RTO004: 4 14.969061 0.000000 304.061482 319.030543 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3666946 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5422177 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903330 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7336851 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7288768 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06265 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3088613 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413169 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900582 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7330677 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7291709 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007356 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003488 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006226 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003153 :DIS : CHARGE DISTANCE ( 0.0007356 for atom 1 spin 1) 0.0004675 :BIG check (qbig,qrms,qtot) 0.245D-03 0.353D-03 0.468D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.533200742023114E-008 20 :PLANE: INTERSTITIAL TOTAL 55.60788 DISTAN 0.766D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.498D-01 % :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.242D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 87 :INFO : Bounds 0.596D-01 0.200D+00 0.308D+01 0.596D-01 :DIRM : MEMORY 8/8 RESCALE 2.423 RED 0.925 PRED 0.034 NEXT 0.033 :INFO : DMIXM and Projections 0.596D-01 0.325D-01 :DIRP : |BROYD|= 0.194D-02 |PRATT|= 0.126D-02 ANGLE= 17.9 DEGREES :DIRB : |BROYD|= 0.477D-02 |PRATT|= 0.330D-02 ANGLE= 16.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3075436 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5414480 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901136 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7331144 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292190 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73740155 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1.389 -1.162 -0.761 0.000 partial forces :FOR003: 3.ATOM 29.185 -28.462 -6.458 0.000 partial forces :FOR004: 4.ATOM 27.627 -11.183 -18.470 17.235 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.761 0.000 -1.162 partial forces :FCA003: 3.ATOM -6.458 0.000 -28.462 partial forces :FCA004: 4.ATOM -11.183 -18.470 17.235 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 -0.761142303 0.000000000 -1.161627894 partial forces :FGL003: 3.ATOM -6.457939909 0.000000000 -28.461514466 partial forces :FGL004: 4.ATOM -11.183058631 -18.470242888 17.234870616 partial forces ------- LaTiO3.scf0 -------- --------- :ITE110:110. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23801E+00 :EFG001: EFG = -3.14632 *10**21 V / m**2 V20 TOT/SRF= 2.52813 0.06098 V22 TOT/SRF= -0.54786 -0.01988 V22M TOT/SRF= 1.58480 0.01640 V21 TOT/SRF= -0.24497 -0.00143 V21M TOT/SRF= 0.07809 -0.00339 -2.00748 1.58480 -0.24497 -3.14632 0.00000 0.00000 1.58480 -0.91175 0.07809 0.00000 0.21494 0.00000 -0.24497 0.07809 2.91923 0.00000 0.00000 2.93138 MAIN DIRECTIONS OF THE EFG 1.0000 0.7092 -0.0497 -0.7109 1.0000 -0.0002 0.0495 0.0354 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 35.4 :ETA001: ASYMM. ETA = 0.86337 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25892E+00 :EFG002: EFG = -10.81881 *10**21 V / m**2 V20 TOT/SRF= 1.50571 0.00487 V22 TOT/SRF= -2.58809 -0.00706 V22M TOT/SRF= -9.60698 -0.03068 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.45741 -9.60698 0.00000 -10.81881 0.00000 0.00000 -9.60698 1.71877 0.00000 0.00000 9.08017 0.00000 0.00000 0.00000 1.73864 0.00000 0.00000 1.73864 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7663 0.0000 0.7663 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.67859 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71570E+00 :EFG003: EFG = 1.42655 *10**21 V / m**2 V20 TOT/SRF= 1.23543 0.64702 V22 TOT/SRF= -0.13525 0.10695 V22M TOT/SRF= 0.13692 0.06187 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84853 0.13692 0.00000 -0.90573 0.00000 0.00000 0.13692 -0.57802 0.00000 0.00000 -0.52082 0.00000 0.00000 0.00000 1.42655 0.00000 0.00000 1.42655 MAIN DIRECTIONS OF THE EFG 1.0000 0.4178 0.0000 -0.4178 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.7 :ETA003: ASYMM. ETA = 0.26982 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71776E+00 :EFG004: EFG = -1.51674 *10**21 V / m**2 V20 TOT/SRF= 0.49342 0.15606 V22 TOT/SRF= 0.54506 0.29596 V22M TOT/SRF= -0.39076 0.05896 V21 TOT/SRF= 0.92761 0.55281 V21M TOT/SRF= 0.77721 -0.02724 0.26018 -0.39076 0.92761 1.41594 0.00000 0.00000 -0.39076 -0.82994 0.77721 0.00000 0.10081 0.00000 0.92761 0.77721 0.56976 0.00000 0.00000 -1.51674 MAIN DIRECTIONS OF THE EFG 0.7285 1.0000 0.5396 0.2193 -0.8690 1.0000 1.0000 -0.5379 -0.6124 :ANG004: ANGLE WITH OLD X-AXIS = 57.3 :ETA004: ASYMM. ETA = 0.86707 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 8.422118245 -4.463883859 7.141835662 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.537574664 -39.801199733 -31.143393404 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.561485696 -17.060858525 -26.180448639 33.156601066 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1725068E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1725068E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5089465E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5089465E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.8976876E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.8976876E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8218484E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8218484E-03 :DEN : DENSITY INTEGRAL = -29861.90658652 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92178 -0.92178 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31283 -0.31283 :VZERO:v0,v0c,v0x -1.81624 -0.92178 -0.89446 v5,v5c,v5x -1.81624 -0.92178 -0.89446 :VZERY:v0,v0c,v0x -1.23836 -0.31283 -0.92553 v5,v5c,v5x -1.23836 -0.31283 -0.92553 :VZERX:v0,v0c,v0x -1.85450 -0.95714 -0.89737 v5,v5c,v5x -1.85450 -0.95714 -0.89737 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5256 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 184 LOCAL ORBITAL :E1_0001: E( 1)= -1.7879 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 177 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 187 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 193 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6031 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 194 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6026 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 195 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4699593 -3.4696363 -3.4693420 -3.4690360 -1.7490877 :EIG00006: -1.7487589 -1.7444024 -1.7440175 -1.7347090 -1.7339147 :EIG00011: -1.7303801 -1.7293342 -1.7184625 -1.7164043 -1.7149939 :EIG00016: -1.7130420 -1.6526653 -1.6465610 -1.6449867 -1.6419379 :EIG00021: -0.7226539 -0.6789002 -0.6741689 -0.6600203 -0.6576128 :EIG00026: -0.6528295 -0.6371317 -0.6343536 -0.6216620 -0.6184638 :EIG00031: -0.6045914 -0.6035967 -0.4584793 -0.4570042 -0.4540581 :EIG00036: -0.4507429 -0.4390935 -0.4322391 -0.4301327 -0.4278338 :EIG00041: -0.4253411 -0.3978733 -0.3786309 -0.3764786 0.2629943 :EIG00046: 0.2642650 0.2755029 0.2871226 0.3232826 0.3234271 :EIG00051: 0.3274339 0.3514694 0.3533551 0.3572757 0.3617512 :EIG00056: 0.3641061 0.3745301 0.3795665 0.3857941 0.3904244 :EIG00061: 0.3945897 0.3984066 0.4062486 0.4249347 0.4457270 :EIG00066: 0.4496200 0.4533612 0.4665993 0.4708166 0.4742611 :EIG00071: 0.4908303 0.5030266 0.5072159 0.5106954 0.5162821 :EIG00076: 0.5206161 0.5322063 0.5423996 0.5465658 0.5505919 :EIG00081: 0.7716314 0.7749661 0.7819151 0.7983374 0.8552310 :EIG00086: 0.8659843 0.8792416 0.8835094 0.8908571 0.8923840 :EIG00091: 0.8949948 0.8962247 0.9011817 0.9031767 0.9047282 :EIG00096: 0.9105938 0.9122679 0.9151066 0.9174604 0.9203027 :EIG00101: 0.9204697 0.9224860 0.9236407 0.9251084 0.9260661 :EIG00106: 0.9293987 0.9317741 0.9319391 0.9340523 0.9348647 :EIG00111: 0.9354220 0.9364634 0.9379068 0.9408357 0.9415565 :EIG00116: 0.9425686 0.9441591 0.9463721 0.9485798 0.9566052 :EIG00121: 0.9573613 0.9702446 0.9790662 0.9812011 0.9873027 :EIG00126: 0.9973423 0.9980391 1.0031286 1.0146880 1.0239825 :EIG00131: 1.0615734 1.0707041 1.0828420 1.0834577 1.0884262 :EIG00136: 1.0958066 1.1122324 1.1205520 1.1399239 1.1682937 :EIG00141: 1.1740644 1.1864509 1.1874820 1.1914697 1.1981184 :EIG00146: 1.2018300 1.2134072 1.2179428 1.2202929 1.3606771 :EIG00151: 1.4331556 1.4346286 1.4930814 1.5251623 1.5648271 :EIG00156: 1.6577965 1.6635910 1.6924338 1.6977028 1.6987785 :EIG00161: 1.7074227 1.7127172 1.7272116 1.7561478 1.7776892 :EIG00166: 1.7823012 1.7871199 1.7910239 1.8017544 1.8268021 :EIG00171: 1.8413511 1.8624632 1.8734516 1.8863923 1.9158342 :EIG00176: 1.9334752 1.9501319 1.9565724 1.9666820 1.9918873 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541963 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4795 0.0375 1.9805 1.9821 1.9830 0.2482 0.2788 0.4848 0.2901 0.1776 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4384 5.7789 -1.7147 0.0502 -0.5980 0.0056 -0.5886 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: 0.0853 0.3537 0.1667 0.3712 1.4293 0.6205 0.0319 0.3994 QXX QXY QYY QZZ UP TO R :VZZ001: -1.81813 1.76632 -1.08827 2.90640 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691866 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3683 0.1682 1.7425 1.7390 1.7390 0.0639 0.0805 0.0676 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9429 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4497 0.2775 0.4552 0.3541 0.4340 0.1634 0.4653 QXX QXY QYY QZZ UP TO R :VZZ002: -3.46118 -9.59385 1.72647 1.73471 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.733598 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7052 4.0060 0.0170 0.0041 1.3397 1.3302 1.3361 0.0051 0.0024 0.0015 0.0029 0.0051 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: 1.6910 -0.6247 0.0428 -0.8102 0.0065 -1.2717 0.0018 -1.5280 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: 0.0141 0.3950 3.9632 0.4083 0.0105 0.6050 0.0023 0.5755 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56089 0.07520 -0.03071 0.59160 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.728916 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0035 0.0159 0.0039 1.3361 1.3355 1.3319 0.0031 0.0026 0.0029 0.0041 0.0033 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: 1.6903 -0.6247 0.0398 -0.8227 0.0061 -1.2962 0.0017 -1.5545 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: 0.0142 0.3917 3.9637 0.4095 0.0098 0.5948 0.0021 0.5623 QXX QXY QYY QZZ UP TO R :VZZ004: 0.03820 -0.44793 -0.40887 0.37068 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.067893 :SUM : SUM OF EIGENVALUES = -75.068616628 :XSUM : SUM OF EIGENVALUES = -107.148297395 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24226621029 Phidc= 5.37748255573 Eimp-TrlogGimp= 2.33628811498 Tr(Sigma*G)/2-Phidc= -4.13521634544 = 8.7388967435 sum_i Sigma_oo(i)*n(i)/2= 4.43798637857 *n/2= 4.69932647944 :EORB -1.21573128856 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638463427 Ry :2S 001: 2S -38.327430043 Ry :2PP001: 2P* -31.795788219 Ry :2P 001: 2P -31.371718533 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 8.516468926 3.242712016 -7.874964238 0.000000000 :1S 002: 1S -2844.609165796 Ry :2S 002: 2S -451.594016494 Ry :2PP002: 2P* -425.808274202 Ry :2P 002: 2P -395.442944207 Ry :3S 002: 3S -95.598337163 Ry :3PP002: 3P* -84.732400113 Ry :3P 002: 3P -78.813885139 Ry :3DD002: 3D* -59.792179446 Ry :3D 002: 3D -58.526009438 Ry :4S 002: 4S -18.303451009 Ry :4PP002: 4P* -14.306603427 Ry :4P 002: 4P -13.048788105 Ry :4DD002: 4D* -6.500261328 Ry :4D 002: 4D -6.282123304 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.220990639 11.399405618 24.719140011 0.000000000 :1S 003: 1S -36.454324192 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.656812305 5.905181144 7.707952971 -15.930880141 :1S 004: 1S -36.455579904 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838161 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.606535 0.000000 8473.913354 8571.519889 :RTO002: 2 491.084478 0.000000 537553.494546 538044.579024 :RTO003: 3 14.975221 0.000000 304.059946 319.035167 :RTO004: 4 14.968902 0.000000 304.061497 319.030399 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3669418 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5419630 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902476 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7335979 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7289163 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06151 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3075436 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5414480 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901136 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7331144 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292190 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003795 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002560 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004940 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002942 :DIS : CHARGE DISTANCE ( 0.0004940 for atom 3 spin 1) 0.0003436 :BIG check (qbig,qrms,qtot) 0.165D-03 0.250D-03 0.344D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.691880538430416E-008 20 :PLANE: INTERSTITIAL TOTAL 55.60548 DISTAN 0.691D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.452D-01 % :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.245D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 88 :INFO : Bounds 0.657D-01 0.200D+00 0.257D+01 0.657D-01 :DIRM : MEMORY 8/8 RESCALE 2.447 RED 0.907 PRED 0.033 NEXT 0.039 :INFO : DMIXM and Projections 0.657D-01 0.389D-01 :DIRP : |BROYD|= 0.244D-02 |PRATT|= 0.126D-02 ANGLE= 12.7 DEGREES :DIRB : |BROYD|= 0.613D-02 |PRATT|= 0.331D-02 ANGLE= 12.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3064363 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5415450 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901820 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7331406 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292617 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73785952 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1.424 -1.221 -0.733 0.000 partial forces :FOR003: 3.ATOM 29.119 -28.402 -6.424 0.000 partial forces :FOR004: 4.ATOM 27.612 -11.156 -18.472 17.226 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.733 0.000 -1.221 partial forces :FCA003: 3.ATOM -6.424 0.000 -28.402 partial forces :FCA004: 4.ATOM -11.156 -18.472 17.226 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 -0.733128576 0.000000000 -1.221171843 partial forces :FGL003: 3.ATOM -6.424253393 0.000000000 -28.401794115 partial forces :FGL004: 4.ATOM -11.155677381 -18.472495668 17.225720925 partial forces ------- LaTiO3.scf0 -------- --------- :ITE111:111. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23801E+00 :EFG001: EFG = -3.15256 *10**21 V / m**2 V20 TOT/SRF= 2.52834 0.06097 V22 TOT/SRF= -0.53065 -0.01943 V22M TOT/SRF= 1.59836 0.01675 V21 TOT/SRF= -0.23701 -0.00121 V21M TOT/SRF= 0.06377 -0.00377 -1.99039 1.59836 -0.23701 -3.15256 0.00000 0.00000 1.59836 -0.92908 0.06377 0.00000 0.22162 0.00000 -0.23701 0.06377 2.91947 0.00000 0.00000 2.93094 MAIN DIRECTIONS OF THE EFG 1.0000 0.7184 -0.0494 -0.7202 1.0000 -0.0040 0.0466 0.0395 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 35.8 :ETA001: ASYMM. ETA = 0.85940 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25890E+00 :EFG002: EFG = -10.82325 *10**21 V / m**2 V20 TOT/SRF= 1.50834 0.00491 V22 TOT/SRF= -2.58931 -0.00706 V22M TOT/SRF= -9.60969 -0.03068 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.46015 -9.60969 0.00000 -10.82325 0.00000 0.00000 -9.60969 1.71847 0.00000 0.00000 9.08158 0.00000 0.00000 0.00000 1.74168 0.00000 0.00000 1.74168 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7662 0.0000 0.7662 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.67816 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71575E+00 :EFG003: EFG = 1.42923 *10**21 V / m**2 V20 TOT/SRF= 1.23775 0.64681 V22 TOT/SRF= -0.13596 0.10692 V22M TOT/SRF= 0.13782 0.06189 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85057 0.13782 0.00000 -0.90821 0.00000 0.00000 0.13782 -0.57866 0.00000 0.00000 -0.52102 0.00000 0.00000 0.00000 1.42923 0.00000 0.00000 1.42923 MAIN DIRECTIONS OF THE EFG 1.0000 0.4182 0.0000 -0.4182 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.7 :ETA003: ASYMM. ETA = 0.27091 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71770E+00 :EFG004: EFG = -1.51737 *10**21 V / m**2 V20 TOT/SRF= 0.49514 0.15615 V22 TOT/SRF= 0.54822 0.29604 V22M TOT/SRF= -0.38949 0.05896 V21 TOT/SRF= 0.92903 0.55280 V21M TOT/SRF= 0.77614 -0.02731 0.26235 -0.38949 0.92903 1.41907 0.00000 0.00000 -0.38949 -0.83409 0.77614 0.00000 0.09830 0.00000 0.92903 0.77614 0.57174 0.00000 0.00000 -1.51737 MAIN DIRECTIONS OF THE EFG 0.7296 1.0000 0.5376 0.2183 -0.8674 1.0000 1.0000 -0.5403 -0.6106 :ANG004: ANGLE WITH OLD X-AXIS = 57.3 :ETA004: ASYMM. ETA = 0.87043 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 9.174892269 -4.772717345 7.835803551 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.518723996 -39.843387370 -31.058750090 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.592031232 -17.050124357 -26.201456098 33.187501708 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1725179E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1725179E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5089125E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5089125E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.8979788E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.8979788E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8210994E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8210994E-03 :DEN : DENSITY INTEGRAL = -29861.91848008 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92176 -0.92176 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31289 -0.31289 :VZERO:v0,v0c,v0x -1.81620 -0.92176 -0.89444 v5,v5c,v5x -1.81620 -0.92176 -0.89444 :VZERY:v0,v0c,v0x -1.23839 -0.31289 -0.92550 v5,v5c,v5x -1.23839 -0.31289 -0.92550 :VZERX:v0,v0c,v0x -1.85443 -0.95708 -0.89736 v5,v5c,v5x -1.85443 -0.95708 -0.89736 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5255 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 184 LOCAL ORBITAL :E1_0001: E( 1)= -1.7878 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 174 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 187 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 197 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6031 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 194 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6027 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 195 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4699113 -3.4695884 -3.4692940 -3.4689880 -1.7490482 :EIG00006: -1.7487204 -1.7443560 -1.7439762 -1.7346430 -1.7338887 :EIG00011: -1.7303824 -1.7292990 -1.7184048 -1.7163122 -1.7149739 :EIG00016: -1.7129857 -1.6526603 -1.6465520 -1.6449815 -1.6419326 :EIG00021: -0.7226883 -0.6789052 -0.6741631 -0.6600157 -0.6575887 :EIG00026: -0.6528310 -0.6371690 -0.6343755 -0.6216704 -0.6184499 :EIG00031: -0.6046035 -0.6035991 -0.4584896 -0.4570045 -0.4540568 :EIG00036: -0.4507409 -0.4391003 -0.4322379 -0.4301353 -0.4278292 :EIG00041: -0.4253360 -0.3978784 -0.3786360 -0.3764861 0.2629868 :EIG00046: 0.2642282 0.2754774 0.2871776 0.3232348 0.3234708 :EIG00051: 0.3273931 0.3514572 0.3533318 0.3572462 0.3617255 :EIG00056: 0.3640922 0.3745410 0.3795605 0.3857727 0.3904162 :EIG00061: 0.3946145 0.3983903 0.4062275 0.4249706 0.4457472 :EIG00066: 0.4496675 0.4533703 0.4665948 0.4708540 0.4742475 :EIG00071: 0.4908386 0.5030238 0.5072225 0.5106582 0.5162418 :EIG00076: 0.5205763 0.5321841 0.5423817 0.5465732 0.5505769 :EIG00081: 0.7716687 0.7750064 0.7818944 0.7983282 0.8552734 :EIG00086: 0.8659891 0.8792635 0.8835541 0.8908704 0.8924061 :EIG00091: 0.8950324 0.8962302 0.9011985 0.9031703 0.9047438 :EIG00096: 0.9106089 0.9122942 0.9151252 0.9174798 0.9203190 :EIG00101: 0.9204881 0.9225066 0.9236628 0.9251541 0.9260857 :EIG00106: 0.9294185 0.9317941 0.9319562 0.9340558 0.9348864 :EIG00111: 0.9354407 0.9364948 0.9379260 0.9408535 0.9415775 :EIG00116: 0.9425898 0.9441787 0.9463962 0.9486112 0.9566112 :EIG00121: 0.9573732 0.9702734 0.9790726 0.9811833 0.9873412 :EIG00126: 0.9973591 0.9980398 1.0031335 1.0147451 1.0239808 :EIG00131: 1.0615656 1.0707006 1.0828422 1.0835253 1.0884444 :EIG00136: 1.0958095 1.1122277 1.1205639 1.1399177 1.1682853 :EIG00141: 1.1740587 1.1864395 1.1874603 1.1914283 1.1981543 :EIG00146: 1.2018589 1.2134023 1.2179316 1.2202858 1.3606644 :EIG00151: 1.4331406 1.4346197 1.4930664 1.5251527 1.5648158 :EIG00156: 1.6577952 1.6635591 1.6924223 1.6976978 1.6987749 :EIG00161: 1.7074196 1.7127035 1.7272029 1.7561319 1.7776829 :EIG00166: 1.7823000 1.7871255 1.7910166 1.8017577 1.8268043 :EIG00171: 1.8413352 1.8624621 1.8734527 1.8863942 1.9158349 :EIG00176: 1.9334764 1.9501190 1.9565706 1.9666636 1.9918680 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541716 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4793 0.0375 1.9804 1.9821 1.9830 0.2482 0.2788 0.4847 0.2901 0.1775 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4383 5.7788 -1.7147 0.0502 -0.5980 0.0056 -0.5886 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: 0.0853 0.3538 0.1667 0.3711 1.4291 0.6204 0.0319 0.3994 QXX QXY QYY QZZ UP TO R :VZZ001: -1.82401 1.76013 -1.08322 2.90723 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691947 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3683 0.1682 1.7425 1.7390 1.7390 0.0639 0.0805 0.0676 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9430 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4497 0.2775 0.4551 0.3541 0.4340 0.1634 0.4653 QXX QXY QYY QZZ UP TO R :VZZ002: -3.46232 -9.59436 1.72451 1.73781 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.733511 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7052 4.0059 0.0170 0.0041 1.3397 1.3302 1.3361 0.0051 0.0024 0.0015 0.0029 0.0051 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: 1.6910 -0.6246 0.0428 -0.8102 0.0065 -1.2716 0.0018 -1.5279 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: 0.0141 0.3951 3.9631 0.4083 0.0105 0.6050 0.0023 0.5756 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55991 0.07508 -0.02936 0.58928 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.728981 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0035 0.0159 0.0039 1.3362 1.3355 1.3319 0.0031 0.0026 0.0029 0.0041 0.0033 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: 1.6903 -0.6247 0.0398 -0.8227 0.0061 -1.2962 0.0017 -1.5546 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: 0.0142 0.3917 3.9638 0.4095 0.0098 0.5948 0.0021 0.5623 QXX QXY QYY QZZ UP TO R :VZZ004: 0.03803 -0.44834 -0.40909 0.37106 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.067446 :SUM : SUM OF EIGENVALUES = -75.068082731 :XSUM : SUM OF EIGENVALUES = -107.147746588 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24226621029 Phidc= 5.37748255573 Eimp-TrlogGimp= 2.33628811498 Tr(Sigma*G)/2-Phidc= -4.13521634544 = 8.7388967435 sum_i Sigma_oo(i)*n(i)/2= 4.43798637857 *n/2= 4.69932647944 :EORB -1.21573128856 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638393150 Ry :2S 001: 2S -38.327361195 Ry :2PP001: 2P* -31.795719276 Ry :2P 001: 2P -31.371649604 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 9.231391388 3.463715680 -8.556942249 0.000000000 :1S 002: 1S -2844.609116447 Ry :2S 002: 2S -451.593965250 Ry :2PP002: 2P* -425.808223378 Ry :2P 002: 2P -395.442893237 Ry :3S 002: 3S -95.598284886 Ry :3PP002: 3P* -84.732347807 Ry :3P 002: 3P -78.813833008 Ry :3DD002: 3D* -59.792127093 Ry :3D 002: 3D -58.525957112 Ry :4S 002: 4S -18.303412320 Ry :4PP002: 4P* -14.306565656 Ry :4P 002: 4P -13.048751493 Ry :4DD002: 4D* -6.500227281 Ry :4D 002: 4D -6.282089654 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.197660889 11.451934095 24.669129764 0.000000000 :1S 003: 1S -36.454264834 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.701985775 5.909960367 7.731367194 -15.970679437 :1S 004: 1S -36.455612865 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838156 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.606261 0.000000 8473.913328 8571.519589 :RTO002: 2 491.088187 0.000000 537553.492659 538044.580846 :RTO003: 3 14.975188 0.000000 304.059946 319.035134 :RTO004: 4 14.968951 0.000000 304.061498 319.030449 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3671459 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5417156 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903284 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7335109 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7289808 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06121 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3064363 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5415450 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901820 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7331406 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292617 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001279 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001944 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003893 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002548 :DIS : CHARGE DISTANCE ( 0.0003893 for atom 3 spin 1) 0.0002442 :BIG check (qbig,qrms,qtot) 0.130D-03 0.183D-03 0.244D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.792587994782970E-008 20 :PLANE: INTERSTITIAL TOTAL 55.60364 DISTAN 0.601D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.394D-01 % :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.244D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 89 :INFO : Bounds 0.755D-01 0.200D+00 0.869D+00 0.755D-01 :DIRM : MEMORY 8/8 RESCALE 2.437 RED 0.870 PRED 0.039 NEXT 0.115 :INFO : DMIXM and Projections 0.755D-01 0.115D+00 :DIRP : |BROYD|= 0.158D-01 |PRATT|= 0.126D-02 ANGLE= 9.9 DEGREES :DIRB : |BROYD|= 0.407D-01 |PRATT|= 0.330D-02 ANGLE= 10.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3029888 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5417067 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6906592 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7331029 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293920 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73816337 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1.494 -1.309 -0.721 0.000 partial forces :FOR003: 3.ATOM 29.102 -28.391 -6.390 0.000 partial forces :FOR004: 4.ATOM 27.598 -11.140 -18.470 17.217 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.721 0.000 -1.309 partial forces :FCA003: 3.ATOM -6.390 0.000 -28.391 partial forces :FCA004: 4.ATOM -11.140 -18.470 17.217 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 -0.721138698 0.000000000 -1.309001665 partial forces :FGL003: 3.ATOM -6.389620326 0.000000000 -28.391453275 partial forces :FGL004: 4.ATOM -11.140163990 -18.470088904 17.216822271 partial forces ------- LaTiO3.scf0 -------- --------- :ITE112:112. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23795E+00 :EFG001: EFG = -3.20275 *10**21 V / m**2 V20 TOT/SRF= 2.52615 0.06090 V22 TOT/SRF= -0.41001 -0.01638 V22M TOT/SRF= 1.69319 0.01918 V21 TOT/SRF= -0.17786 0.00027 V21M TOT/SRF= -0.04030 -0.00643 -1.86849 1.69319 -0.17786 -3.20275 0.00000 0.00000 1.69319 -1.04846 -0.04030 0.00000 0.27606 0.00000 -0.17786 -0.04030 2.91695 0.00000 0.00000 2.92669 MAIN DIRECTIONS OF THE EFG 1.0000 0.7839 -0.0479 -0.7855 1.0000 -0.0305 0.0239 0.0681 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 38.1 :ETA001: ASYMM. ETA = 0.82761 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25888E+00 :EFG002: EFG = -10.84536 *10**21 V / m**2 V20 TOT/SRF= 1.52640 0.00518 V22 TOT/SRF= -2.59143 -0.00714 V22M TOT/SRF= -9.62121 -0.03066 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.47270 -9.62121 0.00000 -10.84536 0.00000 0.00000 -9.62121 1.71017 0.00000 0.00000 9.08283 0.00000 0.00000 0.00000 1.76253 0.00000 0.00000 1.76253 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7663 0.0000 0.7663 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.67497 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71616E+00 :EFG003: EFG = 1.43130 *10**21 V / m**2 V20 TOT/SRF= 1.23954 0.64549 V22 TOT/SRF= -0.14018 0.10666 V22M TOT/SRF= 0.14398 0.06199 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85583 0.14398 0.00000 -0.91660 0.00000 0.00000 0.14398 -0.57547 0.00000 0.00000 -0.51470 0.00000 0.00000 0.00000 1.43130 0.00000 0.00000 1.43130 MAIN DIRECTIONS OF THE EFG 1.0000 0.4221 0.0000 -0.4221 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.9 :ETA003: ASYMM. ETA = 0.28079 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71738E+00 :EFG004: EFG = -1.51345 *10**21 V / m**2 V20 TOT/SRF= 0.50214 0.15693 V22 TOT/SRF= 0.56408 0.29664 V22M TOT/SRF= -0.38069 0.05895 V21 TOT/SRF= 0.92544 0.55289 V21M TOT/SRF= 0.76916 -0.02778 0.27417 -0.38069 0.92544 1.42411 0.00000 0.00000 -0.38069 -0.85399 0.76916 0.00000 0.08934 0.00000 0.92544 0.76916 0.57982 0.00000 0.00000 -1.51345 MAIN DIRECTIONS OF THE EFG 0.7336 1.0000 0.5228 0.2150 -0.8523 1.0000 1.0000 -0.5503 -0.5986 :ANG004: ANGLE WITH OLD X-AXIS = 57.0 :ETA004: ASYMM. ETA = 0.88194 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 11.301856459 -6.213588954 9.440512260 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.817174382 -40.520883403 -30.666646710 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.675489108 -17.121336769 -26.184680081 33.278711837 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1726212E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1726212E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087107E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087107E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9019776E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9019776E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8178399E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8178399E-03 :DEN : DENSITY INTEGRAL = -29861.99044892 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92173 -0.92173 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31342 -0.31342 :VZERO:v0,v0c,v0x -1.81607 -0.92173 -0.89433 v5,v5c,v5x -1.81607 -0.92173 -0.89433 :VZERY:v0,v0c,v0x -1.23872 -0.31342 -0.92531 v5,v5c,v5x -1.23872 -0.31342 -0.92531 :VZERX:v0,v0c,v0x -1.85407 -0.95676 -0.89731 v5,v5c,v5x -1.85407 -0.95676 -0.89731 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5256 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 188 LOCAL ORBITAL :E1_0001: E( 1)= -1.7878 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 176 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6844 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 186 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3676 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 196 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 103 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6027 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 192 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6029 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 196 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4699392 -3.4696166 -3.4693215 -3.4690158 -1.7491159 :EIG00006: -1.7487926 -1.7443838 -1.7440350 -1.7345370 -1.7340743 :EIG00011: -1.7307674 -1.7294292 -1.7182772 -1.7159534 -1.7151178 :EIG00016: -1.7128744 -1.6525036 -1.6463797 -1.6448225 -1.6417725 :EIG00021: -0.7228841 -0.6789338 -0.6741142 -0.6599759 -0.6574157 :EIG00026: -0.6528241 -0.6373960 -0.6345111 -0.6217430 -0.6183435 :EIG00031: -0.6047363 -0.6035791 -0.4584531 -0.4569023 -0.4539387 :EIG00036: -0.4506194 -0.4390244 -0.4321208 -0.4300405 -0.4276905 :EIG00041: -0.4252056 -0.3978279 -0.3785779 -0.3764409 0.2629213 :EIG00046: 0.2640003 0.2752893 0.2875126 0.3228564 0.3237050 :EIG00051: 0.3270760 0.3513848 0.3531941 0.3570575 0.3615461 :EIG00056: 0.3640164 0.3746062 0.3795116 0.3856377 0.3903606 :EIG00061: 0.3947751 0.3982801 0.4061033 0.4251877 0.4458746 :EIG00066: 0.4499560 0.4534345 0.4665736 0.4710967 0.4741751 :EIG00071: 0.4908993 0.5030162 0.5072691 0.5104244 0.5159799 :EIG00076: 0.5203264 0.5320468 0.5422654 0.5466238 0.5504809 :EIG00081: 0.7717643 0.7751157 0.7815661 0.7980617 0.8554045 :EIG00086: 0.8658801 0.8793414 0.8837272 0.8910222 0.8924787 :EIG00091: 0.8952604 0.8962611 0.9013765 0.9031018 0.9049502 :EIG00096: 0.9108007 0.9125378 0.9153509 0.9177192 0.9205330 :EIG00101: 0.9207291 0.9227511 0.9239072 0.9254730 0.9263175 :EIG00106: 0.9296420 0.9320249 0.9321727 0.9341075 0.9351334 :EIG00111: 0.9356519 0.9367549 0.9381600 0.9410508 0.9417996 :EIG00116: 0.9428116 0.9444022 0.9466324 0.9487768 0.9565818 :EIG00121: 0.9575003 0.9704477 0.9790335 0.9809024 0.9874304 :EIG00126: 0.9973814 0.9980978 1.0031616 1.0150111 1.0240457 :EIG00131: 1.0615665 1.0707544 1.0829143 1.0838210 1.0885938 :EIG00136: 1.0958691 1.1122028 1.1206386 1.1398802 1.1683211 :EIG00141: 1.1741251 1.1862467 1.1873144 1.1909523 1.1982805 :EIG00146: 1.2020284 1.2134384 1.2179250 1.2203219 1.3606242 :EIG00151: 1.4330971 1.4346158 1.4930168 1.5251348 1.5647853 :EIG00156: 1.6578361 1.6634047 1.6923606 1.6976778 1.6987681 :EIG00161: 1.7074142 1.7126331 1.7272029 1.7560303 1.7776329 :EIG00166: 1.7823380 1.7871642 1.7909825 1.8017702 1.8268386 :EIG00171: 1.8412224 1.8624683 1.8734774 1.8864259 1.9158565 :EIG00176: 1.9335120 1.9500491 1.9565830 1.9665832 1.9917527 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541712 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4793 0.0375 1.9805 1.9821 1.9830 0.2481 0.2789 0.4847 0.2902 0.1774 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4383 5.7788 -1.7147 0.0502 -0.5980 0.0056 -0.5886 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: 0.0853 0.3538 0.1668 0.3708 1.4291 0.6204 0.0319 0.3994 QXX QXY QYY QZZ UP TO R :VZZ001: -1.86698 1.71873 -1.04842 2.91540 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691396 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9270 5.2203 0.3682 0.1680 1.7424 1.7390 1.7389 0.0639 0.0805 0.0676 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6387 4.9427 -0.4497 0.0142 -0.6061 0.0048 -0.6015 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: 0.0457 0.4495 0.2776 0.4551 0.3540 0.4340 0.1632 0.4653 QXX QXY QYY QZZ UP TO R :VZZ002: -3.46850 -9.59845 1.71166 1.75684 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.733038 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0055 0.0170 0.0041 1.3395 1.3300 1.3360 0.0051 0.0024 0.0015 0.0029 0.0051 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: 1.6910 -0.6243 0.0428 -0.8100 0.0065 -1.2713 0.0018 -1.5274 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: 0.0141 0.3951 3.9627 0.4082 0.0105 0.6050 0.0023 0.5755 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55601 0.07400 -0.02532 0.58133 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729331 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0039 0.0159 0.0039 1.3363 1.3357 1.3320 0.0031 0.0026 0.0029 0.0041 0.0033 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: 1.6903 -0.6250 0.0398 -0.8225 0.0061 -1.2962 0.0017 -1.5548 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: 0.0142 0.3917 3.9641 0.4095 0.0098 0.5948 0.0021 0.5622 QXX QXY QYY QZZ UP TO R :VZZ004: 0.03887 -0.45072 -0.41415 0.37528 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.067330 :SUM : SUM OF EIGENVALUES = -75.069787182 :XSUM : SUM OF EIGENVALUES = -107.152815213 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24226621029 Phidc= 5.37748255573 Eimp-TrlogGimp= 2.33628811498 Tr(Sigma*G)/2-Phidc= -4.13521634544 = 8.7388967435 sum_i Sigma_oo(i)*n(i)/2= 4.43798637857 *n/2= 4.69932647944 :EORB -1.21573128856 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638433339 Ry :2S 001: 2S -38.327405650 Ry :2PP001: 2P* -31.795764555 Ry :2P 001: 2P -31.371694835 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.123148449 4.271046303 -10.270471990 0.000000000 :1S 002: 1S -2844.608649078 Ry :2S 002: 2S -451.593506297 Ry :2PP002: 2P* -425.807763510 Ry :2P 002: 2P -395.442433752 Ry :3S 002: 3S -95.597838287 Ry :3PP002: 3P* -84.731900188 Ry :3P 002: 3P -78.813387056 Ry :3DD002: 3D* -59.791678276 Ry :3D 002: 3D -58.525508718 Ry :4S 002: 4S -18.303045937 Ry :4PP002: 4P* -14.306203995 Ry :4P 002: 4P -13.048395973 Ry :4DD002: 4D* -6.499885981 Ry :4D 002: 4D -6.281750550 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.101710944 11.746921926 24.423606642 0.000000000 :1S 003: 1S -36.453944515 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.861418309 5.952915654 7.787849854 -16.114133253 :1S 004: 1S -36.455786665 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838128 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.605939 0.000000 8473.913276 8571.519215 :RTO002: 2 491.054629 0.000000 537553.478962 538044.533591 :RTO003: 3 14.975042 0.000000 304.059928 319.034970 :RTO004: 4 14.968720 0.000000 304.061396 319.030116 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3676605 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5417124 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6897775 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7330380 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293311 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06042 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3029888 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5417067 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6906592 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7331029 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293920 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001346 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008138 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000696 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000741 :DIS : CHARGE DISTANCE ( 0.0008138 for atom 2 spin 1) 0.0002332 :BIG check (qbig,qrms,qtot) 0.271D-03 0.264D-03 0.233D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.929921961641430E-010 20 :PLANE: INTERSTITIAL TOTAL 55.59814 DISTAN 0.616D-03 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.617D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.248D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 90 :INFO : Bounds 0.151D+00 0.200D+00 0.114D+00 0.114D+00 :DIRM : MEMORY 8/8 RESCALE 2.483 RED 0.150 PRED 0.115 NEXT 0.874 :INFO : DMIXM and Projections 0.114D+00 0.874D+00 :DIRP : |BROYD|= 0.360D-03 |PRATT|= 0.199D-03 ANGLE= 66.5 DEGREES :DIRB : |BROYD|= 0.112D-02 |PRATT|= 0.751D-03 ANGLE= 47.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.114 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3035131 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5417021 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6905422 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7331045 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293864 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73803324 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 2.112 -1.943 -0.830 0.000 partial forces :FOR003: 3.ATOM 29.443 -28.774 -6.243 0.000 partial forces :FOR004: 4.ATOM 27.528 -11.168 -18.397 17.165 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.830 0.000 -1.943 partial forces :FCA003: 3.ATOM -6.243 0.000 -28.774 partial forces :FCA004: 4.ATOM -11.168 -18.397 17.165 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 -0.829959730 0.000000000 -1.942542651 partial forces :FGL003: 3.ATOM -6.243040068 0.000000000 -28.773961477 partial forces :FGL004: 4.ATOM -11.168421115 -18.396830227 17.164578584 partial forces ------- LaTiO3.scf0 -------- --------- :ITE113:113. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23797E+00 :EFG001: EFG = -3.20747 *10**21 V / m**2 V20 TOT/SRF= 2.53067 0.06100 V22 TOT/SRF= -0.41300 -0.01643 V22M TOT/SRF= 1.69457 0.01921 V21 TOT/SRF= -0.17849 0.00026 V21M TOT/SRF= -0.03885 -0.00639 -1.87408 1.69457 -0.17849 -3.20747 0.00000 0.00000 1.69457 -1.04808 -0.03885 0.00000 0.27561 0.00000 -0.17849 -0.03885 2.92216 0.00000 0.00000 2.93185 MAIN DIRECTIONS OF THE EFG 1.0000 0.7827 -0.0477 -0.7843 1.0000 -0.0301 0.0241 0.0675 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 38.1 :ETA001: ASYMM. ETA = 0.82814 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25887E+00 :EFG002: EFG = -10.84506 *10**21 V / m**2 V20 TOT/SRF= 1.52585 0.00518 V22 TOT/SRF= -2.59180 -0.00712 V22M TOT/SRF= -9.62112 -0.03066 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.47275 -9.62112 0.00000 -10.84506 0.00000 0.00000 -9.62112 1.71085 0.00000 0.00000 9.08316 0.00000 0.00000 0.00000 1.76190 0.00000 0.00000 1.76190 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7663 0.0000 0.7663 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.67508 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71617E+00 :EFG003: EFG = 1.43161 *10**21 V / m**2 V20 TOT/SRF= 1.23981 0.64549 V22 TOT/SRF= -0.14021 0.10668 V22M TOT/SRF= 0.14392 0.06199 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85602 0.14392 0.00000 -0.91673 0.00000 0.00000 0.14392 -0.57559 0.00000 0.00000 -0.51488 0.00000 0.00000 0.00000 1.43161 0.00000 0.00000 1.43161 MAIN DIRECTIONS OF THE EFG 1.0000 0.4219 0.0000 -0.4219 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.9 :ETA003: ASYMM. ETA = 0.28070 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71739E+00 :EFG004: EFG = -1.51360 *10**21 V / m**2 V20 TOT/SRF= 0.50230 0.15688 V22 TOT/SRF= 0.56414 0.29665 V22M TOT/SRF= -0.38068 0.05895 V21 TOT/SRF= 0.92586 0.55287 V21M TOT/SRF= 0.76908 -0.02779 0.27413 -0.38068 0.92586 1.42457 0.00000 0.00000 -0.38068 -0.85414 0.76908 0.00000 0.08903 0.00000 0.92586 0.76908 0.58000 0.00000 0.00000 -1.51360 MAIN DIRECTIONS OF THE EFG 0.7337 1.0000 0.5230 0.2149 -0.8525 1.0000 1.0000 -0.5504 -0.5986 :ANG004: ANGLE WITH OLD X-AXIS = 57.0 :ETA004: ASYMM. ETA = 0.88237 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 11.659833761 -5.749503466 10.143713976 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.662771278 -40.293321921 -30.710985040 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.675849655 -17.066481904 -26.226571269 33.274395511 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1726245E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1726245E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087317E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087317E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9019695E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9019695E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8178868E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8178868E-03 :DEN : DENSITY INTEGRAL = -29861.97089352 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92173 -0.92173 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31340 -0.31340 :VZERO:v0,v0c,v0x -1.81608 -0.92173 -0.89434 v5,v5c,v5x -1.81608 -0.92173 -0.89434 :VZERY:v0,v0c,v0x -1.23871 -0.31340 -0.92531 v5,v5c,v5x -1.23871 -0.31340 -0.92531 :VZERX:v0,v0c,v0x -1.85410 -0.95679 -0.89731 v5,v5c,v5x -1.85410 -0.95679 -0.89731 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5255 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 184 LOCAL ORBITAL :E1_0001: E( 1)= -1.7878 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 175 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6845 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 182 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3677 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 191 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6027 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 193 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6029 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 198 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4699125 -3.4695899 -3.4692948 -3.4689891 -1.7491082 :EIG00006: -1.7487849 -1.7443768 -1.7440276 -1.7345142 -1.7340474 :EIG00011: -1.7307379 -1.7294032 -1.7182323 -1.7159112 -1.7150712 :EIG00016: -1.7128287 -1.6525548 -1.6464293 -1.6448746 -1.6418248 :EIG00021: -0.7228821 -0.6789274 -0.6741117 -0.6599738 -0.6574138 :EIG00026: -0.6528208 -0.6373906 -0.6345027 -0.6217362 -0.6183368 :EIG00031: -0.6047251 -0.6035680 -0.4584859 -0.4569367 -0.4539749 :EIG00036: -0.4506561 -0.4390652 -0.4321578 -0.4300776 -0.4277275 :EIG00041: -0.4252382 -0.3978552 -0.3786085 -0.3764719 0.2629330 :EIG00046: 0.2640084 0.2753021 0.2875223 0.3228723 0.3237176 :EIG00051: 0.3270920 0.3513909 0.3531998 0.3570638 0.3615560 :EIG00056: 0.3640234 0.3746134 0.3795215 0.3856460 0.3903688 :EIG00061: 0.3947832 0.3982913 0.4061088 0.4251965 0.4458829 :EIG00066: 0.4499670 0.4534421 0.4665821 0.4711023 0.4741830 :EIG00071: 0.4909069 0.5030230 0.5072766 0.5104326 0.5159899 :EIG00076: 0.5203345 0.5320542 0.5422748 0.5466329 0.5504894 :EIG00081: 0.7717792 0.7751267 0.7815854 0.7980813 0.8554070 :EIG00086: 0.8658870 0.8793387 0.8837203 0.8909836 0.8924573 :EIG00091: 0.8952287 0.8962252 0.9013279 0.9030762 0.9048852 :EIG00096: 0.9107413 0.9124800 0.9152859 0.9176490 0.9204667 :EIG00101: 0.9206580 0.9226827 0.9238413 0.9254270 0.9262482 :EIG00106: 0.9295757 0.9319572 0.9321070 0.9340576 0.9350629 :EIG00111: 0.9355863 0.9366966 0.9380898 0.9409913 0.9417391 :EIG00116: 0.9427486 0.9443361 0.9465707 0.9487509 0.9565701 :EIG00121: 0.9574625 0.9704254 0.9790304 0.9809116 0.9874397 :EIG00126: 0.9973813 0.9980785 1.0031540 1.0150123 1.0240273 :EIG00131: 1.0615592 1.0707375 1.0828958 1.0838324 1.0885785 :EIG00136: 1.0958562 1.1121968 1.1206328 1.1398706 1.1682981 :EIG00141: 1.1740997 1.1862534 1.1873047 1.1909696 1.1982833 :EIG00146: 1.2020266 1.2134199 1.2179069 1.2203001 1.3606197 :EIG00151: 1.4330922 1.4346087 1.4930119 1.5251320 1.5647828 :EIG00156: 1.6578314 1.6633999 1.6923620 1.6976799 1.6987702 :EIG00161: 1.7074164 1.7126355 1.7271948 1.7560354 1.7776376 :EIG00166: 1.7823316 1.7871646 1.7909880 1.8017730 1.8268329 :EIG00171: 1.8412297 1.8624707 1.8734780 1.8864218 1.9158571 :EIG00176: 1.9335113 1.9500602 1.9565854 1.9665879 1.9917567 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.543115 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4807 0.0375 1.9805 1.9821 1.9830 0.2484 0.2762 0.4812 0.2894 0.1855 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4383 5.7788 -1.7147 0.0502 -0.5980 0.0056 -0.5886 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: 0.0853 0.3563 0.1667 0.3705 1.4305 0.6208 0.0319 0.3989 QXX QXY QYY QZZ UP TO R :VZZ001: -1.59016 1.78830 -1.17606 2.76622 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691567 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1680 1.7425 1.7390 1.7390 0.0639 0.0805 0.0676 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6388 4.9429 -0.4497 0.0142 -0.6061 0.0048 -0.6014 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: 0.0457 0.4495 0.2776 0.4549 0.3540 0.4339 0.1632 0.4652 QXX QXY QYY QZZ UP TO R :VZZ002: -3.47917 -9.59896 1.72216 1.75701 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.733199 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0056 0.0171 0.0041 1.3397 1.3298 1.3361 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6242 0.0428 -0.8101 0.0065 -1.2713 0.0018 -1.5274 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: 0.0141 0.3956 3.9628 0.4083 0.0106 0.6068 0.0023 0.5771 QXX QXY QYY QZZ UP TO R :VZZ003: -0.57882 0.08580 -0.00403 0.58285 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729036 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0036 0.0159 0.0039 1.3361 1.3356 1.3319 0.0030 0.0026 0.0029 0.0041 0.0033 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: 1.6903 -0.6250 0.0398 -0.8226 0.0061 -1.2963 0.0017 -1.5548 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: 0.0142 0.3919 3.9638 0.4095 0.0097 0.5942 0.0021 0.5617 QXX QXY QYY QZZ UP TO R :VZZ004: 0.04679 -0.44423 -0.42255 0.37576 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.072276 :SUM : SUM OF EIGENVALUES = -75.065957710 :XSUM : SUM OF EIGENVALUES = -107.145715920 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24303817921 Phidc= 5.38422448343 Eimp-TrlogGimp= 2.30087040579 Tr(Sigma*G)/2-Phidc= -4.14118630422 = 8.73863398082 sum_i Sigma_oo(i)*n(i)/2= 4.452175095 *n/2= 4.70507670313 :EORB -1.21748642422 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638395405 Ry :2S 001: 2S -38.327373833 Ry :2PP001: 2P* -31.795731987 Ry :2P 001: 2P -31.371662314 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.594024297 3.896943703 -10.919488503 0.000000000 :1S 002: 1S -2844.608793039 Ry :2S 002: 2S -451.593641458 Ry :2PP002: 2P* -425.807900278 Ry :2P 002: 2P -395.442569936 Ry :3S 002: 3S -95.597960742 Ry :3PP002: 3P* -84.732023336 Ry :3P 002: 3P -78.813509425 Ry :3DD002: 3D* -59.791802414 Ry :3D 002: 3D -58.525632603 Ry :4S 002: 4S -18.303146451 Ry :4PP002: 4P* -14.306303517 Ry :4P 002: 4P -13.048494123 Ry :4DD002: 4D* -6.499980969 Ry :4D 002: 4D -6.281845032 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.081832600 11.690803500 24.428482771 0.000000000 :1S 003: 1S -36.453936541 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.854690021 5.938240486 7.793985003 -16.108706760 :1S 004: 1S -36.455792949 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838134 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.606109 0.000000 8473.913217 8571.519326 :RTO002: 2 491.066722 0.000000 537553.483808 538044.550530 :RTO003: 3 14.974935 0.000000 304.059937 319.034872 :RTO004: 4 14.968714 0.000000 304.061426 319.030140 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3687802 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5431147 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899482 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7331992 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7290358 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06612 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3035131 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5417021 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6905422 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7331045 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293864 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011834 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005532 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001304 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003515 :DIS : CHARGE DISTANCE ( 0.0011834 for atom 1 spin 1) 0.0005140 :BIG check (qbig,qrms,qtot) 0.394D-03 0.444D-03 0.514D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.724967315627365E-008 20 :PLANE: INTERSTITIAL TOTAL 55.59866 DISTAN 0.694D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.470D-01 % :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.249D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 91 :INFO : Bounds 0.572D-01 0.200D+00 0.102D+01 0.572D-01 :DIRM : MEMORY 8/8 RESCALE 2.488 RED 7.933 PRED 0.874 NEXT 0.098 :INFO : DMIXM and Projections 0.572D-01 0.982D-01 :DIRP : |BROYD|= 0.192D-02 |PRATT|= 0.112D-02 ANGLE= 163.0 DEGREES :DIRB : |BROYD|= 0.478D-02 |PRATT|= 0.298D-02 ANGLE= 161.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3041426 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5415953 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6905448 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7330683 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293780 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73644767 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 2.008 -1.853 -0.776 0.000 partial forces :FOR003: 3.ATOM 29.284 -28.603 -6.283 0.000 partial forces :FOR004: 4.ATOM 27.537 -11.128 -18.433 17.166 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.776 0.000 -1.853 partial forces :FCA003: 3.ATOM -6.283 0.000 -28.603 partial forces :FCA004: 4.ATOM -11.128 -18.433 17.166 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 -0.775774527 0.000000000 -1.852559763 partial forces :FGL003: 3.ATOM -6.282502269 0.000000000 -28.602518421 partial forces :FGL004: 4.ATOM -11.128241418 -18.432586266 17.165688751 partial forces ------- LaTiO3.scf0 -------- --------- :ITE114:114. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23795E+00 :EFG001: EFG = -3.20482 *10**21 V / m**2 V20 TOT/SRF= 2.53374 0.06109 V22 TOT/SRF= -0.42635 -0.01681 V22M TOT/SRF= 1.68620 0.01899 V21 TOT/SRF= -0.18483 0.00009 V21M TOT/SRF= -0.02817 -0.00610 -1.88921 1.68620 -0.18483 -3.20482 0.00000 0.00000 1.68620 -1.03650 -0.02817 0.00000 0.26948 0.00000 -0.18483 -0.02817 2.92571 0.00000 0.00000 2.93534 MAIN DIRECTIONS OF THE EFG 1.0000 0.7756 -0.0479 -0.7773 1.0000 -0.0274 0.0266 0.0646 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.8 :ETA001: ASYMM. ETA = 0.83183 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25890E+00 :EFG002: EFG = -10.84219 *10**21 V / m**2 V20 TOT/SRF= 1.52413 0.00515 V22 TOT/SRF= -2.59053 -0.00711 V22M TOT/SRF= -9.61952 -0.03066 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.47048 -9.61952 0.00000 -10.84219 0.00000 0.00000 -9.61952 1.71057 0.00000 0.00000 9.08227 0.00000 0.00000 0.00000 1.75991 0.00000 0.00000 1.75991 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7663 0.0000 0.7663 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.67536 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71612E+00 :EFG003: EFG = 1.43117 *10**21 V / m**2 V20 TOT/SRF= 1.23943 0.64568 V22 TOT/SRF= -0.13917 0.10673 V22M TOT/SRF= 0.14304 0.06197 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85475 0.14304 0.00000 -0.91515 0.00000 0.00000 0.14304 -0.57642 0.00000 0.00000 -0.51602 0.00000 0.00000 0.00000 1.43117 0.00000 0.00000 1.43117 MAIN DIRECTIONS OF THE EFG 1.0000 0.4223 0.0000 -0.4223 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.9 :ETA003: ASYMM. ETA = 0.27889 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71743E+00 :EFG004: EFG = -1.51365 *10**21 V / m**2 V20 TOT/SRF= 0.50116 0.15680 V22 TOT/SRF= 0.56258 0.29661 V22M TOT/SRF= -0.38156 0.05895 V21 TOT/SRF= 0.92594 0.55291 V21M TOT/SRF= 0.76957 -0.02775 0.27324 -0.38156 0.92594 1.42354 0.00000 0.00000 -0.38156 -0.85193 0.76957 0.00000 0.09010 0.00000 0.92594 0.76957 0.57868 0.00000 0.00000 -1.51365 MAIN DIRECTIONS OF THE EFG 0.7336 1.0000 0.5244 0.2152 -0.8542 1.0000 1.0000 -0.5498 -0.5999 :ANG004: ANGLE WITH OLD X-AXIS = 57.0 :ETA004: ASYMM. ETA = 0.88095 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 11.317328532 -5.652260378 9.804788510 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.713209607 -40.340964359 -30.731681099 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.712366806 -17.102071354 -26.251003734 33.287001027 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1726295E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1726295E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087507E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087507E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9016638E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9016638E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8183066E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8183066E-03 :DEN : DENSITY INTEGRAL = -29861.97582095 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92174 -0.92174 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31337 -0.31337 :VZERO:v0,v0c,v0x -1.81610 -0.92174 -0.89436 v5,v5c,v5x -1.81610 -0.92174 -0.89436 :VZERY:v0,v0c,v0x -1.23870 -0.31337 -0.92533 v5,v5c,v5x -1.23870 -0.31337 -0.92533 :VZERX:v0,v0c,v0x -1.85416 -0.95685 -0.89732 v5,v5c,v5x -1.85416 -0.95685 -0.89732 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5256 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 182 LOCAL ORBITAL :E1_0001: E( 1)= -1.7879 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 173 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6845 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 187 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3676 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 189 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6027 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 191 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6029 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 196 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4699852 -3.4696626 -3.4693676 -3.4690619 -1.7491886 :EIG00006: -1.7488652 -1.7444621 -1.7441101 -1.7345946 -1.7340980 :EIG00011: -1.7307661 -1.7294598 -1.7182984 -1.7160034 -1.7151069 :EIG00016: -1.7128936 -1.6525218 -1.6464006 -1.6448411 -1.6417914 :EIG00021: -0.7228418 -0.6789202 -0.6741141 -0.6599728 -0.6574375 :EIG00026: -0.6528155 -0.6373483 -0.6344794 -0.6217213 -0.6183577 :EIG00031: -0.6047002 -0.6035802 -0.4584507 -0.4569083 -0.4539483 :EIG00036: -0.4506284 -0.4390292 -0.4321328 -0.4300487 -0.4277059 :EIG00041: -0.4252176 -0.3978246 -0.3785791 -0.3764402 0.2629360 :EIG00046: 0.2640418 0.2753233 0.2874633 0.3229073 0.3236686 :EIG00051: 0.3271183 0.3514047 0.3532219 0.3570924 0.3615855 :EIG00056: 0.3640346 0.3746041 0.3795275 0.3856726 0.3903765 :EIG00061: 0.3947603 0.3983074 0.4061311 0.4251563 0.4458621 :EIG00066: 0.4499145 0.4534317 0.4665882 0.4710608 0.4742016 :EIG00071: 0.4908990 0.5030284 0.5072711 0.5104716 0.5160305 :EIG00076: 0.5203776 0.5320786 0.5422928 0.5466268 0.5505031 :EIG00081: 0.7717371 0.7750754 0.7815782 0.7980645 0.8553573 :EIG00086: 0.8658841 0.8793250 0.8836792 0.8910054 0.8924487 :EIG00091: 0.8952159 0.8962422 0.9013506 0.9030966 0.9049194 :EIG00096: 0.9107722 0.9124988 0.9153202 0.9176860 0.9205029 :EIG00101: 0.9206943 0.9227159 0.9238708 0.9254206 0.9262833 :EIG00106: 0.9296060 0.9319904 0.9321417 0.9340882 0.9350969 :EIG00111: 0.9356185 0.9367109 0.9381257 0.9410191 0.9417663 :EIG00116: 0.9427783 0.9443709 0.9465962 0.9487497 0.9565784 :EIG00121: 0.9574832 0.9704207 0.9790238 0.9809058 0.9873935 :EIG00126: 0.9973688 0.9980936 1.0031520 1.0149585 1.0240445 :EIG00131: 1.0615746 1.0707578 1.0829112 1.0837636 1.0885721 :EIG00136: 1.0958668 1.1122084 1.1206318 1.1398816 1.1683232 :EIG00141: 1.1741247 1.1862596 1.1873255 1.1909840 1.1982552 :EIG00146: 1.2020005 1.2134422 1.2179342 1.2203254 1.3606371 :EIG00151: 1.4331111 1.4346232 1.4930317 1.5251456 1.5647994 :EIG00156: 1.6578398 1.6634373 1.6923712 1.6976852 1.6987754 :EIG00161: 1.7074193 1.7126495 1.7272080 1.7560463 1.7776416 :EIG00166: 1.7823364 1.7871604 1.7909969 1.8017669 1.8268321 :EIG00171: 1.8412464 1.8624736 1.8734800 1.8864215 1.9158609 :EIG00176: 1.9335143 1.9500704 1.9565896 1.9666035 1.9917734 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.543335 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4809 0.0375 1.9805 1.9821 1.9830 0.2484 0.2762 0.4812 0.2894 0.1856 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4384 5.7788 -1.7148 0.0502 -0.5980 0.0056 -0.5886 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: 0.0853 0.3563 0.1667 0.3705 1.4307 0.6208 0.0319 0.3989 QXX QXY QYY QZZ UP TO R :VZZ001: -1.58493 1.79230 -1.17889 2.76382 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691443 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9270 5.2204 0.3682 0.1680 1.7425 1.7390 1.7390 0.0639 0.0804 0.0676 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6388 4.9428 -0.4497 0.0142 -0.6061 0.0048 -0.6014 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: 0.0457 0.4495 0.2776 0.4549 0.3540 0.4339 0.1632 0.4652 QXX QXY QYY QZZ UP TO R :VZZ002: -3.47777 -9.59860 1.72398 1.75378 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.733332 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0057 0.0171 0.0041 1.3398 1.3298 1.3361 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6243 0.0428 -0.8100 0.0065 -1.2714 0.0018 -1.5275 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: 0.0141 0.3956 3.9629 0.4083 0.0106 0.6068 0.0023 0.5771 QXX QXY QYY QZZ UP TO R :VZZ003: -0.57991 0.08584 -0.00568 0.58560 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.728956 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0035 0.0159 0.0039 1.3361 1.3356 1.3319 0.0030 0.0026 0.0029 0.0041 0.0033 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: 1.6903 -0.6249 0.0398 -0.8225 0.0061 -1.2962 0.0017 -1.5548 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: 0.0142 0.3919 3.9637 0.4095 0.0097 0.5942 0.0021 0.5617 QXX QXY QYY QZZ UP TO R :VZZ004: 0.04718 -0.44394 -0.42267 0.37549 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.072851 :SUM : SUM OF EIGENVALUES = -75.066270285 :XSUM : SUM OF EIGENVALUES = -107.146289556 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24303817921 Phidc= 5.38422448343 Eimp-TrlogGimp= 2.30087040579 Tr(Sigma*G)/2-Phidc= -4.14118630422 = 8.73863398082 sum_i Sigma_oo(i)*n(i)/2= 4.452175095 *n/2= 4.70507670313 :EORB -1.21748642422 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638504444 Ry :2S 001: 2S -38.327474156 Ry :2PP001: 2P* -31.795833335 Ry :2P 001: 2P -31.371763583 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.257696665 3.854083923 -10.577417989 0.000000000 :1S 002: 1S -2844.608726334 Ry :2S 002: 2S -451.593580797 Ry :2PP002: 2P* -425.807838398 Ry :2P 002: 2P -395.442508492 Ry :3S 002: 3S -95.597909237 Ry :3PP002: 3P* -84.731971396 Ry :3P 002: 3P -78.813457897 Ry :3DD002: 3D* -59.791749785 Ry :3D 002: 3D -58.525580127 Ry :4S 002: 4S -18.303101692 Ry :4PP002: 4P* -14.306259021 Ry :4P 002: 4P -13.048450000 Ry :4DD002: 4D* -6.499937702 Ry :4D 002: 4D -6.281801902 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.092019494 11.684727144 24.442681355 0.000000000 :1S 003: 1S -36.454024320 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.846870555 5.941387143 7.792919506 -16.098908475 :1S 004: 1S -36.455725720 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838133 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.606622 0.000000 8473.913357 8571.519979 :RTO002: 2 491.058531 0.000000 537553.481499 538044.540030 :RTO003: 3 14.975044 0.000000 304.059959 319.035003 :RTO004: 4 14.968719 0.000000 304.061396 319.030115 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3687613 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5433353 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6898239 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7333318 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7289564 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06638 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3041426 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5415953 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6905448 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7330683 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293780 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014601 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006515 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003160 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004698 :DIS : CHARGE DISTANCE ( 0.0014601 for atom 1 spin 1) 0.0006734 :BIG check (qbig,qrms,qtot) 0.487D-03 0.557D-03 0.673D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.501089409208080E-008 20 :PLANE: INTERSTITIAL TOTAL 55.60029 DISTAN 0.763D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.517D-01 % :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.249D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 92 :INFO : Bounds 0.520D-01 0.200D+00 0.175D+01 0.520D-01 :DIRM : MEMORY 8/8 RESCALE 2.492 RED 1.100 PRED 0.098 NEXT 0.057 :INFO : DMIXM and Projections 0.520D-01 0.572D-01 :DIRP : |BROYD|= 0.173D-02 |PRATT|= 0.112D-02 ANGLE= 12.1 DEGREES :DIRB : |BROYD|= 0.446D-02 |PRATT|= 0.298D-02 ANGLE= 14.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3043176 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5416988 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6904078 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7330859 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293641 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73602226 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1.957 -1.798 -0.773 0.000 partial forces :FOR003: 3.ATOM 29.338 -28.656 -6.289 0.000 partial forces :FOR004: 4.ATOM 27.581 -11.161 -18.458 17.188 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.773 0.000 -1.798 partial forces :FCA003: 3.ATOM -6.289 0.000 -28.656 partial forces :FCA004: 4.ATOM -11.161 -18.458 17.188 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 -0.772629479 0.000000000 -1.798176455 partial forces :FGL003: 3.ATOM -6.288999744 0.000000000 -28.656237215 partial forces :FGL004: 4.ATOM -11.160684211 -18.458084228 17.188092552 partial forces ------- LaTiO3.scf0 -------- --------- :ITE115:115. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23801E+00 :EFG001: EFG = -3.20462 *10**21 V / m**2 V20 TOT/SRF= 2.52915 0.06095 V22 TOT/SRF= -0.41538 -0.01648 V22M TOT/SRF= 1.69189 0.01913 V21 TOT/SRF= -0.17897 0.00024 V21M TOT/SRF= -0.03695 -0.00633 -1.87558 1.69189 -0.17897 -3.20462 0.00000 0.00000 1.69189 -1.04483 -0.03695 0.00000 0.27458 0.00000 -0.17897 -0.03695 2.92042 0.00000 0.00000 2.93004 MAIN DIRECTIONS OF THE EFG 1.0000 0.7813 -0.0477 -0.7829 1.0000 -0.0296 0.0245 0.0668 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 38.1 :ETA001: ASYMM. ETA = 0.82863 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25886E+00 :EFG002: EFG = -10.84382 *10**21 V / m**2 V20 TOT/SRF= 1.52537 0.00517 V22 TOT/SRF= -2.59202 -0.00712 V22M TOT/SRF= -9.62007 -0.03065 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.47269 -9.62007 0.00000 -10.84382 0.00000 0.00000 -9.62007 1.71135 0.00000 0.00000 9.08248 0.00000 0.00000 0.00000 1.76134 0.00000 0.00000 1.76134 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7662 0.0000 0.7662 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.67514 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71617E+00 :EFG003: EFG = 1.42931 *10**21 V / m**2 V20 TOT/SRF= 1.23782 0.64549 V22 TOT/SRF= -0.14092 0.10667 V22M TOT/SRF= 0.14405 0.06200 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85557 0.14405 0.00000 -0.91617 0.00000 0.00000 0.14405 -0.57374 0.00000 0.00000 -0.51314 0.00000 0.00000 0.00000 1.42931 0.00000 0.00000 1.42931 MAIN DIRECTIONS OF THE EFG 1.0000 0.4207 0.0000 -0.4207 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.8 :ETA003: ASYMM. ETA = 0.28197 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71742E+00 :EFG004: EFG = -1.51289 *10**21 V / m**2 V20 TOT/SRF= 0.50195 0.15686 V22 TOT/SRF= 0.56292 0.29661 V22M TOT/SRF= -0.38090 0.05895 V21 TOT/SRF= 0.92441 0.55285 V21M TOT/SRF= 0.76951 -0.02777 0.27312 -0.38090 0.92441 1.42275 0.00000 0.00000 -0.38090 -0.85272 0.76951 0.00000 0.09014 0.00000 0.92441 0.76951 0.57960 0.00000 0.00000 -1.51289 MAIN DIRECTIONS OF THE EFG 0.7327 1.0000 0.5233 0.2155 -0.8521 1.0000 1.0000 -0.5490 -0.5989 :ANG004: ANGLE WITH OLD X-AXIS = 57.0 :ETA004: ASYMM. ETA = 0.88083 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 11.277642270 -5.088037554 10.064645499 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.554890440 -40.085991383 -30.804386737 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.596337833 -17.017033008 -26.197057324 33.213864560 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1726042E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1726042E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087580E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087580E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9021074E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9021074E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8181804E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8181804E-03 :DEN : DENSITY INTEGRAL = -29861.94490798 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92176 -0.92176 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31338 -0.31338 :VZERO:v0,v0c,v0x -1.81611 -0.92176 -0.89435 v5,v5c,v5x -1.81611 -0.92176 -0.89435 :VZERY:v0,v0c,v0x -1.23870 -0.31338 -0.92532 v5,v5c,v5x -1.23870 -0.31338 -0.92532 :VZERX:v0,v0c,v0x -1.85413 -0.95680 -0.89733 v5,v5c,v5x -1.85413 -0.95680 -0.89733 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5255 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 182 LOCAL ORBITAL :E1_0001: E( 1)= -1.7878 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 179 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 184 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3677 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 194 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 103 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6027 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 195 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6029 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 198 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4698799 -3.4695574 -3.4692623 -3.4689566 -1.7490629 :EIG00006: -1.7487395 -1.7443320 -1.7439822 -1.7344860 -1.7340120 :EIG00011: -1.7306989 -1.7293686 -1.7182168 -1.7158995 -1.7150507 :EIG00016: -1.7128128 -1.6526167 -1.6464900 -1.6449375 -1.6418880 :EIG00021: -0.7228782 -0.6789235 -0.6741136 -0.6599769 -0.6574201 :EIG00026: -0.6528228 -0.6373829 -0.6344948 -0.6217303 -0.6183367 :EIG00031: -0.6047143 -0.6035630 -0.4585240 -0.4569800 -0.4540194 :EIG00036: -0.4507025 -0.4391128 -0.4322010 -0.4301206 -0.4277716 :EIG00041: -0.4252800 -0.3978912 -0.3786447 -0.3765082 0.2629465 :EIG00046: 0.2640210 0.2753200 0.2875261 0.3228971 0.3237284 :EIG00051: 0.3271152 0.3513977 0.3532087 0.3570748 0.3615651 :EIG00056: 0.3640287 0.3746136 0.3795310 0.3856530 0.3903759 :EIG00061: 0.3947851 0.3982983 0.4061174 0.4251947 0.4458826 :EIG00066: 0.4499693 0.4534433 0.4665848 0.4710980 0.4741879 :EIG00071: 0.4909069 0.5030251 0.5072775 0.5104436 0.5160039 :EIG00076: 0.5203452 0.5320603 0.5422821 0.5466376 0.5504979 :EIG00081: 0.7717915 0.7751439 0.7816150 0.7981094 0.8554146 :EIG00086: 0.8658846 0.8793269 0.8837157 0.8909308 0.8924351 :EIG00091: 0.8951893 0.8961818 0.9012652 0.9030456 0.9048039 :EIG00096: 0.9106670 0.9124092 0.9152025 0.9175596 0.9203838 :EIG00101: 0.9205694 0.9225970 0.9237594 0.9253682 0.9261605 :EIG00106: 0.9294938 0.9318721 0.9320244 0.9339968 0.9349739 :EIG00111: 0.9355039 0.9366238 0.9380016 0.9409169 0.9416627 :EIG00116: 0.9426681 0.9442505 0.9464919 0.9487097 0.9565469 :EIG00121: 0.9574121 0.9703888 0.9790294 0.9809309 0.9874515 :EIG00126: 0.9973782 0.9980524 1.0031475 1.0150113 1.0240039 :EIG00131: 1.0615484 1.0707151 1.0828731 1.0838412 1.0885629 :EIG00136: 1.0958407 1.1121874 1.1206202 1.1398575 1.1682712 :EIG00141: 1.1740695 1.1862652 1.1872980 1.1909977 1.1982828 :EIG00146: 1.2020199 1.2133965 1.2178850 1.2202741 1.3606147 :EIG00151: 1.4330867 1.4346008 1.4930063 1.5251276 1.5647773 :EIG00156: 1.6578222 1.6633962 1.6923631 1.6976821 1.6987698 :EIG00161: 1.7074165 1.7126370 1.7271890 1.7560427 1.7776433 :EIG00166: 1.7823278 1.7871662 1.7909891 1.8017787 1.8268316 :EIG00171: 1.8412318 1.8624685 1.8734737 1.8864169 1.9158551 :EIG00176: 1.9335089 1.9500695 1.9565862 1.9665950 1.9917614 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542959 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4806 0.0375 1.9805 1.9821 1.9830 0.2484 0.2762 0.4812 0.2893 0.1855 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4383 5.7788 -1.7147 0.0502 -0.5980 0.0056 -0.5886 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: 0.0853 0.3563 0.1668 0.3705 1.4304 0.6208 0.0319 0.3989 QXX QXY QYY QZZ UP TO R :VZZ001: -1.58999 1.78935 -1.17690 2.76689 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691683 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1680 1.7425 1.7390 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9430 -0.4498 0.0142 -0.6061 0.0048 -0.6014 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: 0.0457 0.4495 0.2776 0.4549 0.3540 0.4339 0.1633 0.4652 QXX QXY QYY QZZ UP TO R :VZZ002: -3.47957 -9.59875 1.72283 1.75675 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.733209 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0056 0.0171 0.0041 1.3397 1.3298 1.3361 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6243 0.0428 -0.8102 0.0065 -1.2714 0.0018 -1.5274 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: 0.0141 0.3956 3.9628 0.4083 0.0106 0.6068 0.0023 0.5771 QXX QXY QYY QZZ UP TO R :VZZ003: -0.57858 0.08589 -0.00353 0.58210 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729039 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0036 0.0159 0.0039 1.3361 1.3356 1.3319 0.0030 0.0026 0.0029 0.0041 0.0033 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: 1.6903 -0.6250 0.0398 -0.8226 0.0061 -1.2963 0.0017 -1.5548 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: 0.0142 0.3919 3.9638 0.4095 0.0097 0.5942 0.0021 0.5617 QXX QXY QYY QZZ UP TO R :VZZ004: 0.04643 -0.44422 -0.42195 0.37552 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.072086 :SUM : SUM OF EIGENVALUES = -75.065941006 :XSUM : SUM OF EIGENVALUES = -107.144919976 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24303817921 Phidc= 5.38422448343 Eimp-TrlogGimp= 2.30087040579 Tr(Sigma*G)/2-Phidc= -4.14118630422 = 8.73863398082 sum_i Sigma_oo(i)*n(i)/2= 4.452175095 *n/2= 4.70507670313 :EORB -1.21748642422 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638340068 Ry :2S 001: 2S -38.327333115 Ry :2PP001: 2P* -31.795689514 Ry :2P 001: 2P -31.371619955 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.336605604 3.336370626 -10.834540030 0.000000000 :1S 002: 1S -2844.608976679 Ry :2S 002: 2S -451.593816603 Ry :2PP002: 2P* -425.808076991 Ry :2P 002: 2P -395.442746077 Ry :3S 002: 3S -95.598121837 Ry :3PP002: 3P* -84.732185220 Ry :3P 002: 3P -78.813670357 Ry :3DD002: 3D* -59.791965487 Ry :3D 002: 3D -58.525795379 Ry :4S 002: 4S -18.303277089 Ry :4PP002: 4P* -14.306432546 Ry :4P 002: 4P -13.048621018 Ry :4DD002: 4D* -6.500103004 Ry :4D 002: 4D -6.281966332 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.080673971 11.613580648 24.464007179 0.000000000 :1S 003: 1S -36.453951245 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.807496873 5.921953705 7.770880056 -16.070651079 :1S 004: 1S -36.455800024 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838144 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.605815 0.000000 8473.913035 8571.518850 :RTO002: 2 491.066672 0.000000 537553.490223 538044.556895 :RTO003: 3 14.975102 0.000000 304.059950 319.035051 :RTO004: 4 14.969012 0.000000 304.061452 319.030465 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3685964 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5429585 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900641 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7332088 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7290387 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06583 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3043176 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5416988 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6904078 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7330859 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293641 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010533 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003199 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001628 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003117 :DIS : CHARGE DISTANCE ( 0.0010533 for atom 1 spin 1) 0.0004319 :BIG check (qbig,qrms,qtot) 0.351D-03 0.379D-03 0.432D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.760915252862852E-008 20 :PLANE: INTERSTITIAL TOTAL 55.59924 DISTAN 0.698D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.470D-01 % :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.249D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 93 :INFO : Bounds 0.572D-01 0.200D+00 0.151D+01 0.572D-01 :DIRM : MEMORY 8/8 RESCALE 2.494 RED 0.909 PRED 0.057 NEXT 0.066 :INFO : DMIXM and Projections 0.572D-01 0.663D-01 :DIRP : |BROYD|= 0.248D-02 |PRATT|= 0.113D-02 ANGLE= 16.3 DEGREES :DIRB : |BROYD|= 0.635D-02 |PRATT|= 0.298D-02 ANGLE= 15.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3050571 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5417160 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903068 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7330321 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293405 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73663848 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1.913 -1.752 -0.770 0.000 partial forces :FOR003: 3.ATOM 29.170 -28.472 -6.340 0.000 partial forces :FOR004: 4.ATOM 27.505 -11.095 -18.426 17.143 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.770 0.000 -1.752 partial forces :FCA003: 3.ATOM -6.340 0.000 -28.472 partial forces :FCA004: 4.ATOM -11.095 -18.426 17.143 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 -0.769894531 0.000000000 -1.751666928 partial forces :FGL003: 3.ATOM -6.340379558 0.000000000 -28.472410735 partial forces :FGL004: 4.ATOM -11.095079303 -18.426177268 17.143213481 partial forces ------- LaTiO3.scf0 -------- --------- :ITE116:116. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23805E+00 :EFG001: EFG = -3.19998 *10**21 V / m**2 V20 TOT/SRF= 2.51769 0.06064 V22 TOT/SRF= -0.39591 -0.01597 V22M TOT/SRF= 1.69926 0.01931 V21 TOT/SRF= -0.16876 0.00047 V21M TOT/SRF= -0.05259 -0.00672 -1.84949 1.69926 -0.16876 -3.19998 0.00000 0.00000 1.69926 -1.05768 -0.05259 0.00000 0.28305 0.00000 -0.16876 -0.05259 2.90718 0.00000 0.00000 2.91693 MAIN DIRECTIONS OF THE EFG 1.0000 0.7912 -0.0473 -0.7927 1.0000 -0.0335 0.0208 0.0709 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 38.4 :ETA001: ASYMM. ETA = 0.82309 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25885E+00 :EFG002: EFG = -10.84460 *10**21 V / m**2 V20 TOT/SRF= 1.52796 0.00519 V22 TOT/SRF= -2.59232 -0.00716 V22M TOT/SRF= -9.61925 -0.03064 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.47448 -9.61925 0.00000 -10.84460 0.00000 0.00000 -9.61925 1.71015 0.00000 0.00000 9.08027 0.00000 0.00000 0.00000 1.76433 0.00000 0.00000 1.76433 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7662 0.0000 0.7662 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.67462 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71624E+00 :EFG003: EFG = 1.42274 *10**21 V / m**2 V20 TOT/SRF= 1.23213 0.64526 V22 TOT/SRF= -0.14350 0.10657 V22M TOT/SRF= 0.14559 0.06203 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85487 0.14559 0.00000 -0.91579 0.00000 0.00000 0.14559 -0.56787 0.00000 0.00000 -0.50695 0.00000 0.00000 0.00000 1.42274 0.00000 0.00000 1.42274 MAIN DIRECTIONS OF THE EFG 1.0000 0.4184 0.0000 -0.4184 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.7 :ETA003: ASYMM. ETA = 0.28736 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71741E+00 :EFG004: EFG = -1.50993 *10**21 V / m**2 V20 TOT/SRF= 0.50187 0.15703 V22 TOT/SRF= 0.56223 0.29661 V22M TOT/SRF= -0.37998 0.05896 V21 TOT/SRF= 0.91898 0.55283 V21M TOT/SRF= 0.76956 -0.02779 0.27248 -0.37998 0.91898 1.41768 0.00000 0.00000 -0.37998 -0.85199 0.76956 0.00000 0.09226 0.00000 0.91898 0.76956 0.57951 0.00000 0.00000 -1.50993 MAIN DIRECTIONS OF THE EFG 0.7305 1.0000 0.5213 0.2168 -0.8480 1.0000 1.0000 -0.5467 -0.5976 :ANG004: ANGLE WITH OLD X-AXIS = 57.1 :ETA004: ASYMM. ETA = 0.87780 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 9.984219427 -4.303208145 9.009275067 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.564343090 -40.010406621 -30.917958440 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.410741338 -16.988434559 -26.062276638 33.079997832 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1725675E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1725675E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087667E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087667E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9032580E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9032580E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8183881E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8183881E-03 :DEN : DENSITY INTEGRAL = -29861.91791787 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92181 -0.92181 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31342 -0.31342 :VZERO:v0,v0c,v0x -1.81615 -0.92181 -0.89434 v5,v5c,v5x -1.81615 -0.92181 -0.89434 :VZERY:v0,v0c,v0x -1.23873 -0.31342 -0.92531 v5,v5c,v5x -1.23873 -0.31342 -0.92531 :VZERX:v0,v0c,v0x -1.85410 -0.95675 -0.89735 v5,v5c,v5x -1.85410 -0.95675 -0.89735 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5255 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 182 LOCAL ORBITAL :E1_0001: E( 1)= -1.7878 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 175 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 186 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 194 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 104 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6026 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 194 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6029 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 195 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4698489 -3.4695263 -3.4692312 -3.4689255 -1.7489774 :EIG00006: -1.7486540 -1.7442405 -1.7438945 -1.7344404 -1.7340052 :EIG00011: -1.7307216 -1.7293541 -1.7182232 -1.7158720 -1.7150956 :EIG00016: -1.7128223 -1.6526773 -1.6465474 -1.6449991 -1.6419500 :EIG00021: -0.7229023 -0.6789251 -0.6741111 -0.6599794 -0.6574061 :EIG00026: -0.6528286 -0.6374068 -0.6345064 -0.6217368 -0.6183219 :EIG00031: -0.6047278 -0.6035533 -0.4585699 -0.4570258 -0.4540629 :EIG00036: -0.4507501 -0.4391649 -0.4322398 -0.4301625 -0.4278089 :EIG00041: -0.4253191 -0.3979360 -0.3786839 -0.3765494 0.2629546 :EIG00046: 0.2640049 0.2753167 0.2875814 0.3228735 0.3237787 :EIG00051: 0.3271000 0.3513953 0.3532027 0.3570635 0.3615432 :EIG00056: 0.3640232 0.3746162 0.3795347 0.3856374 0.3903748 :EIG00061: 0.3948083 0.3982838 0.4061127 0.4252166 0.4458944 :EIG00066: 0.4500114 0.4534501 0.4665790 0.4711234 0.4741801 :EIG00071: 0.4909096 0.5030229 0.5072804 0.5104235 0.5159841 :EIG00076: 0.5203216 0.5320452 0.5422711 0.5466494 0.5504953 :EIG00081: 0.7718124 0.7751864 0.7816012 0.7981016 0.8554487 :EIG00086: 0.8658438 0.8793097 0.8837397 0.8908742 0.8924160 :EIG00091: 0.8951696 0.8961245 0.9012020 0.9029884 0.9047219 :EIG00096: 0.9105923 0.9123500 0.9151180 0.9174699 0.9203005 :EIG00101: 0.9204833 0.9225149 0.9236834 0.9253353 0.9260727 :EIG00106: 0.9294148 0.9317876 0.9319420 0.9339181 0.9348868 :EIG00111: 0.9354206 0.9365624 0.9379140 0.9408428 0.9415892 :EIG00116: 0.9425876 0.9441615 0.9464163 0.9486656 0.9564942 :EIG00121: 0.9573565 0.9703535 0.9790188 0.9809162 0.9874793 :EIG00126: 0.9973692 0.9980228 1.0031452 1.0150496 1.0239805 :EIG00131: 1.0615312 1.0706913 1.0828519 1.0838945 1.0885686 :EIG00136: 1.0958290 1.1121665 1.1206064 1.1398288 1.1682401 :EIG00141: 1.1740388 1.1862445 1.1872731 1.1909586 1.1982941 :EIG00146: 1.2020357 1.2133683 1.2178532 1.2202440 1.3606017 :EIG00151: 1.4330718 1.4345904 1.4929904 1.5251178 1.5647613 :EIG00156: 1.6578128 1.6633675 1.6923530 1.6976808 1.6987646 :EIG00161: 1.7074122 1.7126247 1.7271857 1.7560368 1.7776433 :EIG00166: 1.7823337 1.7871762 1.7909778 1.8017908 1.8268420 :EIG00171: 1.8412049 1.8624599 1.8734656 1.8864153 1.9158517 :EIG00176: 1.9335091 1.9500649 1.9565860 1.9665925 1.9917467 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542844 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4805 0.0375 1.9805 1.9821 1.9830 0.2483 0.2762 0.4812 0.2893 0.1855 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4383 5.7787 -1.7146 0.0502 -0.5980 0.0056 -0.5886 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: 0.0852 0.3564 0.1668 0.3706 1.4303 0.6208 0.0319 0.3989 QXX QXY QYY QZZ UP TO R :VZZ001: -1.59998 1.78577 -1.17302 2.77300 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691819 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3683 0.1681 1.7425 1.7390 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9430 -0.4498 0.0142 -0.6061 0.0048 -0.6014 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: 0.0457 0.4495 0.2775 0.4549 0.3540 0.4338 0.1633 0.4653 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48110 -9.59919 1.72241 1.75870 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.733158 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0055 0.0171 0.0041 1.3397 1.3297 1.3361 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6242 0.0428 -0.8102 0.0065 -1.2714 0.0018 -1.5273 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: 0.0141 0.3956 3.9627 0.4083 0.0106 0.6068 0.0023 0.5771 QXX QXY QYY QZZ UP TO R :VZZ003: -0.57770 0.08589 -0.00248 0.58018 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729069 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0036 0.0159 0.0039 1.3361 1.3356 1.3319 0.0030 0.0026 0.0029 0.0041 0.0033 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: 1.6903 -0.6250 0.0398 -0.8227 0.0061 -1.2963 0.0017 -1.5548 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: 0.0142 0.3919 3.9638 0.4095 0.0097 0.5942 0.0021 0.5617 QXX QXY QYY QZZ UP TO R :VZZ004: 0.04584 -0.44445 -0.42201 0.37617 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.072020 :SUM : SUM OF EIGENVALUES = -75.066581178 :XSUM : SUM OF EIGENVALUES = -107.145399570 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24303817921 Phidc= 5.38422448343 Eimp-TrlogGimp= 2.30087040579 Tr(Sigma*G)/2-Phidc= -4.14118630422 = 8.73863398082 sum_i Sigma_oo(i)*n(i)/2= 4.452175095 *n/2= 4.70507670313 :EORB -1.21748642422 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638284330 Ry :2S 001: 2S -38.327298063 Ry :2PP001: 2P* -31.795652113 Ry :2P 001: 2P -31.371582712 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 10.196179854 2.570602992 -9.866817312 0.000000000 :1S 002: 1S -2844.609159503 Ry :2S 002: 2S -451.593992539 Ry :2PP002: 2P* -425.808254275 Ry :2P 002: 2P -395.442922869 Ry :3S 002: 3S -95.598283861 Ry :3PP002: 3P* -84.732348022 Ry :3P 002: 3P -78.813832193 Ry :3DD002: 3D* -59.792129564 Ry :3D 002: 3D -58.525959154 Ry :4S 002: 4S -18.303407238 Ry :4PP002: 4P* -14.306560839 Ry :4P 002: 4P -13.048746915 Ry :4DD002: 4D* -6.500223565 Ry :4D 002: 4D -6.282086054 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.090353676 11.541220367 24.508926837 0.000000000 :1S 003: 1S -36.453933614 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.716269465 5.907818923 7.707978350 -15.999483992 :1S 004: 1S -36.455826438 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838153 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.605820 0.000000 8473.912752 8571.518572 :RTO002: 2 491.079140 0.000000 537553.496997 538044.576137 :RTO003: 3 14.975167 0.000000 304.059955 319.035122 :RTO004: 4 14.969133 0.000000 304.061449 319.030581 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3683886 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5428435 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902004 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7331578 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7290695 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06575 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3050571 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5417160 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903068 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7330321 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293405 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009880 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002510 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001685 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002589 :DIS : CHARGE DISTANCE ( 0.0009880 for atom 1 spin 1) 0.0003851 :BIG check (qbig,qrms,qtot) 0.329D-03 0.347D-03 0.385D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.873088207034978E-008 20 :PLANE: INTERSTITIAL TOTAL 55.59891 DISTAN 0.610D-02 % :CHARG: CLM CHARGE TOTAL 1.27512 DISTAN 0.409D-01 % :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.250D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 94 :INFO : Bounds 0.656D-01 0.200D+00 0.128D+01 0.656D-01 :DIRM : MEMORY 8/8 RESCALE 2.498 RED 0.872 PRED 0.066 NEXT 0.078 :INFO : DMIXM and Projections 0.656D-01 0.779D-01 :DIRP : |BROYD|= 0.200D-02 |PRATT|= 0.113D-02 ANGLE= 11.3 DEGREES :DIRB : |BROYD|= 0.509D-02 |PRATT|= 0.298D-02 ANGLE= 14.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3049507 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5417505 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903303 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7330054 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293381 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73669374 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1.933 -1.733 -0.858 0.000 partial forces :FOR003: 3.ATOM 29.182 -28.469 -6.409 0.000 partial forces :FOR004: 4.ATOM 27.412 -11.081 -18.354 17.081 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.858 0.000 -1.733 partial forces :FCA003: 3.ATOM -6.409 0.000 -28.469 partial forces :FCA004: 4.ATOM -11.081 -18.354 17.081 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 -0.857542245 0.000000000 -1.732605153 partial forces :FGL003: 3.ATOM -6.409031603 0.000000000 -28.469186254 partial forces :FGL004: 4.ATOM -11.080615636 -18.354298288 17.080513840 partial forces ------- LaTiO3.scf0 -------- --------- :ITE117:117. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23806E+00 :EFG001: EFG = -3.19470 *10**21 V / m**2 V20 TOT/SRF= 2.50705 0.06037 V22 TOT/SRF= -0.37930 -0.01555 V22M TOT/SRF= 1.70438 0.01945 V21 TOT/SRF= -0.16085 0.00065 V21M TOT/SRF= -0.06522 -0.00703 -1.82674 1.70438 -0.16085 -3.19470 0.00000 0.00000 1.70438 -1.06815 -0.06522 0.00000 0.28983 0.00000 -0.16085 -0.06522 2.89489 0.00000 0.00000 2.90487 MAIN DIRECTIONS OF THE EFG 1.0000 0.7996 -0.0472 -0.8009 1.0000 -0.0367 0.0178 0.0744 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 38.7 :ETA001: ASYMM. ETA = 0.81856 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25884E+00 :EFG002: EFG = -10.84580 *10**21 V / m**2 V20 TOT/SRF= 1.53011 0.00521 V22 TOT/SRF= -2.59264 -0.00720 V22M TOT/SRF= -9.61912 -0.03064 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.47604 -9.61912 0.00000 -10.84580 0.00000 0.00000 -9.61912 1.70923 0.00000 0.00000 9.07899 0.00000 0.00000 0.00000 1.76682 0.00000 0.00000 1.76682 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7662 0.0000 0.7662 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.67419 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71627E+00 :EFG003: EFG = 1.41872 *10**21 V / m**2 V20 TOT/SRF= 1.22865 0.64508 V22 TOT/SRF= -0.14541 0.10649 V22M TOT/SRF= 0.14678 0.06206 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85478 0.14678 0.00000 -0.91597 0.00000 0.00000 0.14678 -0.56395 0.00000 0.00000 -0.50275 0.00000 0.00000 0.00000 1.41872 0.00000 0.00000 1.41872 MAIN DIRECTIONS OF THE EFG 1.0000 0.4169 0.0000 -0.4169 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.6 :ETA003: ASYMM. ETA = 0.29127 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71738E+00 :EFG004: EFG = -1.50811 *10**21 V / m**2 V20 TOT/SRF= 0.50196 0.15717 V22 TOT/SRF= 0.56212 0.29661 V22M TOT/SRF= -0.37927 0.05896 V21 TOT/SRF= 0.91547 0.55282 V21M TOT/SRF= 0.76956 -0.02781 0.27232 -0.37927 0.91547 1.41458 0.00000 0.00000 -0.37927 -0.85193 0.76956 0.00000 0.09352 0.00000 0.91547 0.76956 0.57961 0.00000 0.00000 -1.50811 MAIN DIRECTIONS OF THE EFG 0.7292 1.0000 0.5197 0.2175 -0.8451 1.0000 1.0000 -0.5454 -0.5965 :ANG004: ANGLE WITH OLD X-AXIS = 57.1 :ETA004: ASYMM. ETA = 0.87597 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 9.143315091 -4.127131009 8.158860244 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.649740604 -40.095105819 -30.948000139 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.322238634 -17.004073762 -25.980127217 33.015144708 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1725421E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1725421E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087562E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087562E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9040402E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9040402E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8184139E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8184139E-03 :DEN : DENSITY INTEGRAL = -29861.91681659 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92185 -0.92185 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31346 -0.31346 :VZERO:v0,v0c,v0x -1.81617 -0.92185 -0.89432 v5,v5c,v5x -1.81617 -0.92185 -0.89432 :VZERY:v0,v0c,v0x -1.23875 -0.31346 -0.92529 v5,v5c,v5x -1.23875 -0.31346 -0.92529 :VZERX:v0,v0c,v0x -1.85404 -0.95668 -0.89736 v5,v5c,v5x -1.85404 -0.95668 -0.89736 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5255 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 185 LOCAL ORBITAL :E1_0001: E( 1)= -1.7877 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 175 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 189 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 193 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 101 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6026 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 195 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6030 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 196 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4698372 -3.4695147 -3.4692195 -3.4689139 -1.7489184 :EIG00006: -1.7485949 -1.7441765 -1.7438336 -1.7344161 -1.7340134 :EIG00011: -1.7307542 -1.7293561 -1.7182470 -1.7158682 -1.7151504 :EIG00016: -1.7128489 -1.6526821 -1.6465505 -1.6450039 -1.6419547 :EIG00021: -0.7229236 -0.6789313 -0.6741109 -0.6599825 -0.6573956 :EIG00026: -0.6528347 -0.6374304 -0.6345219 -0.6217472 -0.6183143 :EIG00031: -0.6047473 -0.6035525 -0.4585798 -0.4570331 -0.4540675 :EIG00036: -0.4507568 -0.4391731 -0.4322410 -0.4301662 -0.4278087 :EIG00041: -0.4253224 -0.3979475 -0.3786901 -0.3765569 0.2629503 :EIG00046: 0.2639843 0.2753028 0.2876166 0.3228424 0.3238077 :EIG00051: 0.3270758 0.3513875 0.3531918 0.3570482 0.3615183 :EIG00056: 0.3640138 0.3746142 0.3795296 0.3856187 0.3903673 :EIG00061: 0.3948202 0.3982649 0.4061031 0.4252291 0.4458986 :EIG00066: 0.4500365 0.4534505 0.4665689 0.4711406 0.4741680 :EIG00071: 0.4909071 0.5030164 0.5072781 0.5104009 0.5159601 :EIG00076: 0.5202963 0.5320282 0.5422559 0.5466519 0.5504862 :EIG00081: 0.7718204 0.7752125 0.7815787 0.7980844 0.8554758 :EIG00086: 0.8658151 0.8793034 0.8837675 0.8908660 0.8924222 :EIG00091: 0.8951844 0.8961148 0.9011970 0.9029696 0.9047159 :EIG00096: 0.9105869 0.9123551 0.9151112 0.9174634 0.9202947 :EIG00101: 0.9204793 0.9225119 0.9236828 0.9253522 0.9260668 :EIG00106: 0.9294126 0.9317828 0.9319364 0.9339034 0.9348825 :EIG00111: 0.9354149 0.9365675 0.9379087 0.9408388 0.9415867 :EIG00116: 0.9425823 0.9441531 0.9464138 0.9486598 0.9564706 :EIG00121: 0.9573478 0.9703502 0.9790153 0.9809009 0.9874973 :EIG00126: 0.9973653 0.9980171 1.0031493 1.0150816 1.0239766 :EIG00131: 1.0615229 1.0706860 1.0828489 1.0839307 1.0885837 :EIG00136: 1.0958298 1.1121562 1.1206023 1.1398158 1.1682329 :EIG00141: 1.1740338 1.1862261 1.1872611 1.1909196 1.1983036 :EIG00146: 1.2020522 1.2133610 1.2178425 1.2202371 1.3605936 :EIG00151: 1.4330624 1.4345859 1.4929807 1.5251110 1.5647500 :EIG00156: 1.6578087 1.6633474 1.6923434 1.6976770 1.6987584 :EIG00161: 1.7074066 1.7126125 1.7271868 1.7560270 1.7776388 :EIG00166: 1.7823399 1.7871820 1.7909652 1.8017960 1.8268515 :EIG00171: 1.8411796 1.8624522 1.8734597 1.8864169 1.9158476 :EIG00176: 1.9335080 1.9500518 1.9565823 1.9665839 1.9917308 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542808 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4805 0.0375 1.9805 1.9821 1.9830 0.2483 0.2763 0.4812 0.2893 0.1854 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4382 5.7787 -1.7146 0.0502 -0.5980 0.0056 -0.5886 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: 0.0852 0.3563 0.1668 0.3705 1.4303 0.6208 0.0319 0.3989 QXX QXY QYY QZZ UP TO R :VZZ001: -1.60847 1.78320 -1.16997 2.77844 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691725 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3683 0.1681 1.7425 1.7390 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9429 -0.4498 0.0142 -0.6061 0.0048 -0.6014 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: 0.0457 0.4495 0.2775 0.4549 0.3540 0.4338 0.1633 0.4653 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48215 -9.59965 1.72202 1.76013 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.733116 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0055 0.0171 0.0041 1.3397 1.3297 1.3361 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6242 0.0428 -0.8102 0.0065 -1.2713 0.0018 -1.5273 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: 0.0141 0.3956 3.9627 0.4082 0.0106 0.6068 0.0023 0.5771 QXX QXY QYY QZZ UP TO R :VZZ003: -0.57717 0.08585 -0.00199 0.57917 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729090 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0037 0.0159 0.0039 1.3361 1.3357 1.3319 0.0030 0.0026 0.0029 0.0041 0.0033 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: 1.6903 -0.6250 0.0398 -0.8227 0.0061 -1.2963 0.0017 -1.5548 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: 0.0142 0.3919 3.9639 0.4095 0.0097 0.5942 0.0021 0.5617 QXX QXY QYY QZZ UP TO R :VZZ004: 0.04550 -0.44458 -0.42235 0.37685 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.072076 :SUM : SUM OF EIGENVALUES = -75.067035130 :XSUM : SUM OF EIGENVALUES = -107.146363961 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24303817921 Phidc= 5.38422448343 Eimp-TrlogGimp= 2.30087040579 Tr(Sigma*G)/2-Phidc= -4.14118630422 = 8.73863398082 sum_i Sigma_oo(i)*n(i)/2= 4.452175095 *n/2= 4.70507670313 :EORB -1.21748642422 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638266693 Ry :2S 001: 2S -38.327283639 Ry :2PP001: 2P* -31.795637282 Ry :2P 001: 2P -31.371567913 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 9.383590648 2.348194281 -9.085029283 0.000000000 :1S 002: 1S -2844.609162273 Ry :2S 002: 2S -451.593997389 Ry :2PP002: 2P* -425.808258745 Ry :2P 002: 2P -395.442927473 Ry :3S 002: 3S -95.598290645 Ry :3PP002: 3P* -84.732354715 Ry :3P 002: 3P -78.813838949 Ry :3DD002: 3D* -59.792136166 Ry :3D 002: 3D -58.525965784 Ry :4S 002: 4S -18.303413749 Ry :4PP002: 4P* -14.306567148 Ry :4P 002: 4P -13.048753025 Ry :4DD002: 4D* -6.500229236 Ry :4D 002: 4D -6.282091666 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.102481127 11.532125225 24.526609449 0.000000000 :1S 003: 1S -36.453915683 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.671131379 5.907225468 7.671150644 -15.964625960 :1S 004: 1S -36.455841725 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838153 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.605796 0.000000 8473.912681 8571.518478 :RTO002: 2 491.070206 0.000000 537553.496971 538044.567176 :RTO003: 3 14.975004 0.000000 304.059950 319.034954 :RTO004: 4 14.968989 0.000000 304.061428 319.030417 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3683683 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5428083 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901069 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7331158 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7290903 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06522 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3049507 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5417505 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903303 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7330054 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293381 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009580 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003080 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001507 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002459 :DIS : CHARGE DISTANCE ( 0.0009580 for atom 1 spin 1) 0.0003817 :BIG check (qbig,qrms,qtot) 0.319D-03 0.340D-03 0.382D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.211671532032608E-008 20 :PLANE: INTERSTITIAL TOTAL 55.59794 DISTAN 0.535D-02 % :CHARG: CLM CHARGE TOTAL 1.27512 DISTAN 0.362D-01 % :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.250D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 95 :INFO : Bounds 0.743D-01 0.200D+00 0.118D+01 0.743D-01 :DIRM : MEMORY 8/8 RESCALE 2.503 RED 0.883 PRED 0.078 NEXT 0.085 :INFO : DMIXM and Projections 0.743D-01 0.849D-01 :DIRP : |BROYD|= 0.246D-02 |PRATT|= 0.113D-02 ANGLE= 170.1 DEGREES :DIRB : |BROYD|= 0.623D-02 |PRATT|= 0.298D-02 ANGLE= 167.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3052871 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5416735 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903217 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7330252 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293289 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73661242 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 2.006 -1.779 -0.926 0.000 partial forces :FOR003: 3.ATOM 29.276 -28.563 -6.421 0.000 partial forces :FOR004: 4.ATOM 27.369 -11.097 -18.309 17.051 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.926 0.000 -1.779 partial forces :FCA003: 3.ATOM -6.421 0.000 -28.563 partial forces :FCA004: 4.ATOM -11.097 -18.309 17.051 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 -0.926169039 0.000000000 -1.778936728 partial forces :FGL003: 3.ATOM -6.421390690 0.000000000 -28.562980594 partial forces :FGL004: 4.ATOM -11.096848294 -18.308976573 17.050518748 partial forces ------- LaTiO3.scf0 -------- --------- :ITE118:118. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23804E+00 :EFG001: EFG = -3.20090 *10**21 V / m**2 V20 TOT/SRF= 2.51948 0.06069 V22 TOT/SRF= -0.39907 -0.01605 V22M TOT/SRF= 1.69832 0.01929 V21 TOT/SRF= -0.17002 0.00043 V21M TOT/SRF= -0.05048 -0.00666 -1.85369 1.69832 -0.17002 -3.20090 0.00000 0.00000 1.69832 -1.05554 -0.05048 0.00000 0.28195 0.00000 -0.17002 -0.05048 2.90924 0.00000 0.00000 2.91895 MAIN DIRECTIONS OF THE EFG 1.0000 0.7896 -0.0473 -0.7911 1.0000 -0.0329 0.0213 0.0703 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 38.3 :ETA001: ASYMM. ETA = 0.82383 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25886E+00 :EFG002: EFG = -10.84372 *10**21 V / m**2 V20 TOT/SRF= 1.52754 0.00519 V22 TOT/SRF= -2.59172 -0.00716 V22M TOT/SRF= -9.61875 -0.03064 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.47365 -9.61875 0.00000 -10.84372 0.00000 0.00000 -9.61875 1.70979 0.00000 0.00000 9.07986 0.00000 0.00000 0.00000 1.76386 0.00000 0.00000 1.76386 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7662 0.0000 0.7662 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.67468 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71623E+00 :EFG003: EFG = 1.42219 *10**21 V / m**2 V20 TOT/SRF= 1.23165 0.64530 V22 TOT/SRF= -0.14299 0.10659 V22M TOT/SRF= 0.14533 0.06203 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85409 0.14533 0.00000 -0.91497 0.00000 0.00000 0.14533 -0.56810 0.00000 0.00000 -0.50721 0.00000 0.00000 0.00000 1.42219 0.00000 0.00000 1.42219 MAIN DIRECTIONS OF THE EFG 1.0000 0.4190 0.0000 -0.4190 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.7 :ETA003: ASYMM. ETA = 0.28671 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71741E+00 :EFG004: EFG = -1.50957 *10**21 V / m**2 V20 TOT/SRF= 0.50145 0.15701 V22 TOT/SRF= 0.56175 0.29661 V22M TOT/SRF= -0.38010 0.05896 V21 TOT/SRF= 0.91854 0.55284 V21M TOT/SRF= 0.76959 -0.02779 0.27224 -0.38010 0.91854 1.41688 0.00000 0.00000 -0.38010 -0.85126 0.76959 0.00000 0.09268 0.00000 0.91854 0.76959 0.57902 0.00000 0.00000 -1.50957 MAIN DIRECTIONS OF THE EFG 0.7304 1.0000 0.5215 0.2169 -0.8482 1.0000 1.0000 -0.5465 -0.5978 :ANG004: ANGLE WITH OLD X-AXIS = 57.1 :ETA004: ASYMM. ETA = 0.87721 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 9.907829950 -4.357954340 8.897939553 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.595005430 -40.046064452 -30.921954925 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.421578921 -17.001594890 -26.063992505 33.086763178 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1725716E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1725716E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087680E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087680E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9032531E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9032531E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8185297E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8185297E-03 :DEN : DENSITY INTEGRAL = -29861.92043635 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92181 -0.92181 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31342 -0.31342 :VZERO:v0,v0c,v0x -1.81616 -0.92181 -0.89434 v5,v5c,v5x -1.81616 -0.92181 -0.89434 :VZERY:v0,v0c,v0x -1.23874 -0.31342 -0.92531 v5,v5c,v5x -1.23874 -0.31342 -0.92531 :VZERX:v0,v0c,v0x -1.85411 -0.95676 -0.89735 v5,v5c,v5x -1.85411 -0.95676 -0.89735 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5255 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 185 LOCAL ORBITAL :E1_0001: E( 1)= -1.7878 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 178 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 188 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 195 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 99 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6026 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 198 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6029 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 198 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4698818 -3.4695593 -3.4692641 -3.4689584 -1.7490174 :EIG00006: -1.7486941 -1.7442817 -1.7439352 -1.7344734 -1.7340325 :EIG00011: -1.7307442 -1.7293828 -1.7182459 -1.7159004 -1.7151120 :EIG00016: -1.7128448 -1.6526601 -1.6465316 -1.6449817 -1.6419325 :EIG00021: -0.7228970 -0.6789247 -0.6741108 -0.6599783 -0.6574075 :EIG00026: -0.6528270 -0.6374025 -0.6345047 -0.6217361 -0.6183248 :EIG00031: -0.6047265 -0.6035561 -0.4585557 -0.4570118 -0.4540489 :EIG00036: -0.4507356 -0.4391487 -0.4322264 -0.4301486 -0.4277959 :EIG00041: -0.4253067 -0.3979238 -0.3786719 -0.3765370 0.2629523 :EIG00046: 0.2640078 0.2753151 0.2875704 0.3228729 0.3237662 :EIG00051: 0.3270980 0.3513961 0.3532040 0.3570651 0.3615465 :EIG00056: 0.3640236 0.3746150 0.3795327 0.3856395 0.3903746 :EIG00061: 0.3948042 0.3982856 0.4061138 0.4252119 0.4458921 :EIG00066: 0.4500033 0.4534491 0.4665803 0.4711195 0.4741817 :EIG00071: 0.4909095 0.5030236 0.5072801 0.5104266 0.5159869 :EIG00076: 0.5203254 0.5320475 0.5422725 0.5466472 0.5504955 :EIG00081: 0.7717964 0.7751660 0.7815886 0.7980866 0.8554303 :EIG00086: 0.8658388 0.8793064 0.8837240 0.8908863 0.8924123 :EIG00091: 0.8951685 0.8961307 0.9012147 0.9029940 0.9047399 :EIG00096: 0.9106086 0.9123617 0.9151362 0.9174895 0.9203192 :EIG00101: 0.9205028 0.9225332 0.9237001 0.9253386 0.9260913 :EIG00106: 0.9294315 0.9318056 0.9319601 0.9339303 0.9349055 :EIG00111: 0.9354374 0.9365728 0.9379329 0.9408579 0.9416044 :EIG00116: 0.9426037 0.9441796 0.9464311 0.9486670 0.9564961 :EIG00121: 0.9573671 0.9703562 0.9790137 0.9809053 0.9874607 :EIG00126: 0.9973642 0.9980290 1.0031438 1.0150330 1.0239891 :EIG00131: 1.0615375 1.0706999 1.0828609 1.0838717 1.0885686 :EIG00136: 1.0958328 1.1121693 1.1206072 1.1398331 1.1682512 :EIG00141: 1.1740508 1.1862384 1.1872761 1.1909493 1.1982848 :EIG00146: 1.2020273 1.2133769 1.2178624 1.2202541 1.3606066 :EIG00151: 1.4330781 1.4345957 1.4929962 1.5251224 1.5647669 :EIG00156: 1.6578177 1.6633757 1.6923555 1.6976816 1.6987663 :EIG00161: 1.7074138 1.7126279 1.7271899 1.7560376 1.7776422 :EIG00166: 1.7823356 1.7871740 1.7909803 1.8017875 1.8268410 :EIG00171: 1.8412085 1.8624619 1.8734678 1.8864165 1.9158530 :EIG00176: 1.9335106 1.9500666 1.9565876 1.9665959 1.9917498 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542965 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4806 0.0375 1.9805 1.9821 1.9830 0.2483 0.2762 0.4812 0.2894 0.1855 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4383 5.7788 -1.7147 0.0502 -0.5980 0.0056 -0.5886 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: 0.0852 0.3564 0.1667 0.3705 1.4304 0.6208 0.0319 0.3988 QXX QXY QYY QZZ UP TO R :VZZ001: -1.59841 1.78641 -1.17373 2.77214 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691707 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2204 0.3682 0.1681 1.7425 1.7390 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9429 -0.4498 0.0142 -0.6061 0.0048 -0.6014 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: 0.0457 0.4495 0.2775 0.4549 0.3540 0.4339 0.1633 0.4653 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48075 -9.59919 1.72244 1.75831 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.733161 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0055 0.0171 0.0041 1.3397 1.3297 1.3361 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6242 0.0428 -0.8102 0.0065 -1.2714 0.0018 -1.5274 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: 0.0141 0.3956 3.9628 0.4082 0.0106 0.6068 0.0023 0.5771 QXX QXY QYY QZZ UP TO R :VZZ003: -0.57806 0.08587 -0.00303 0.58109 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729057 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0036 0.0159 0.0039 1.3361 1.3356 1.3319 0.0030 0.0026 0.0029 0.0041 0.0033 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: 1.6903 -0.6250 0.0398 -0.8227 0.0061 -1.2963 0.0017 -1.5548 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: 0.0142 0.3919 3.9638 0.4095 0.0097 0.5942 0.0021 0.5617 QXX QXY QYY QZZ UP TO R :VZZ004: 0.04610 -0.44438 -0.42229 0.37619 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.072267 :SUM : SUM OF EIGENVALUES = -75.066997354 :XSUM : SUM OF EIGENVALUES = -107.146155194 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24303817921 Phidc= 5.38422448343 Eimp-TrlogGimp= 2.30087040579 Tr(Sigma*G)/2-Phidc= -4.14118630422 = 8.73863398082 sum_i Sigma_oo(i)*n(i)/2= 4.452175095 *n/2= 4.70507670313 :EORB -1.21748642422 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638330684 Ry :2S 001: 2S -38.327343500 Ry :2PP001: 2P* -31.795697731 Ry :2P 001: 2P -31.371628315 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 10.105837479 2.619790008 -9.760361237 0.000000000 :1S 002: 1S -2844.609126482 Ry :2S 002: 2S -451.593962125 Ry :2PP002: 2P* -425.808223388 Ry :2P 002: 2P -395.442892154 Ry :3S 002: 3S -95.598256775 Ry :3PP002: 3P* -84.732320771 Ry :3P 002: 3P -78.813805101 Ry :3DD002: 3D* -59.792102080 Ry :3D 002: 3D -58.525931728 Ry :4S 002: 4S -18.303383078 Ry :4PP002: 4P* -14.306536777 Ry :4P 002: 4P -13.048722999 Ry :4DD002: 4D* -6.500200030 Ry :4D 002: 4D -6.282062576 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.094839644 11.542664191 24.513205394 0.000000000 :1S 003: 1S -36.453938344 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.714551621 5.910138516 7.706875025 -15.997149197 :1S 004: 1S -36.455822002 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838152 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.606286 0.000000 8473.912771 8571.519057 :RTO002: 2 491.081220 0.000000 537553.496094 538044.577314 :RTO003: 3 14.975077 0.000000 304.059949 319.035026 :RTO004: 4 14.969025 0.000000 304.061441 319.030466 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3683442 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5429649 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900884 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7331611 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7290568 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06566 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3052871 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5416735 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903217 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7330252 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293289 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011319 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002828 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001695 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002674 :DIS : CHARGE DISTANCE ( 0.0011319 for atom 1 spin 1) 0.0004238 :BIG check (qbig,qrms,qtot) 0.377D-03 0.392D-03 0.424D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.030092099449817E-008 20 :PLANE: INTERSTITIAL TOTAL 55.59942 DISTAN 0.626D-02 % :CHARG: CLM CHARGE TOTAL 1.27512 DISTAN 0.422D-01 % :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.251D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 96 :INFO : Bounds 0.636D-01 0.200D+00 0.139D+01 0.636D-01 :DIRM : MEMORY 8/8 RESCALE 2.508 RED 1.167 PRED 0.085 NEXT 0.072 :INFO : DMIXM and Projections 0.636D-01 0.719D-01 :DIRP : |BROYD|= 0.809D-03 |PRATT|= 0.114D-02 ANGLE= 171.2 DEGREES :DIRB : |BROYD|= 0.205D-02 |PRATT|= 0.298D-02 ANGLE= 168.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3054173 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5416478 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903205 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7330313 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293230 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73650356 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1.940 -1.738 -0.862 0.000 partial forces :FOR003: 3.ATOM 29.215 -28.503 -6.409 0.000 partial forces :FOR004: 4.ATOM 27.424 -11.091 -18.357 17.090 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.862 0.000 -1.738 partial forces :FCA003: 3.ATOM -6.409 0.000 -28.503 partial forces :FCA004: 4.ATOM -11.091 -18.357 17.090 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 -0.862421684 0.000000000 -1.738164332 partial forces :FGL003: 3.ATOM -6.408749531 0.000000000 -28.503400261 partial forces :FGL004: 4.ATOM -11.091456374 -18.357117480 17.089613981 partial forces ------- LaTiO3.scf0 -------- --------- :ITE119:119. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23803E+00 :EFG001: EFG = -3.20280 *10**21 V / m**2 V20 TOT/SRF= 2.52329 0.06079 V22 TOT/SRF= -0.40557 -0.01622 V22M TOT/SRF= 1.69628 0.01924 V21 TOT/SRF= -0.17295 0.00036 V21M TOT/SRF= -0.04572 -0.00654 -1.86239 1.69628 -0.17295 -3.20280 0.00000 0.00000 1.69628 -1.05126 -0.04572 0.00000 0.27951 0.00000 -0.17295 -0.04572 2.91365 0.00000 0.00000 2.92330 MAIN DIRECTIONS OF THE EFG 1.0000 0.7864 -0.0474 -0.7879 1.0000 -0.0317 0.0224 0.0690 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 38.2 :ETA001: ASYMM. ETA = 0.82546 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25886E+00 :EFG002: EFG = -10.84298 *10**21 V / m**2 V20 TOT/SRF= 1.52682 0.00518 V22 TOT/SRF= -2.59125 -0.00715 V22M TOT/SRF= -9.61854 -0.03065 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.47276 -9.61854 0.00000 -10.84298 0.00000 0.00000 -9.61854 1.70974 0.00000 0.00000 9.07995 0.00000 0.00000 0.00000 1.76302 0.00000 0.00000 1.76302 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7663 0.0000 0.7663 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.67481 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71622E+00 :EFG003: EFG = 1.42291 *10**21 V / m**2 V20 TOT/SRF= 1.23228 0.64536 V22 TOT/SRF= -0.14211 0.10662 V22M TOT/SRF= 0.14484 0.06201 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85356 0.14484 0.00000 -0.91437 0.00000 0.00000 0.14484 -0.56934 0.00000 0.00000 -0.50854 0.00000 0.00000 0.00000 1.42291 0.00000 0.00000 1.42291 MAIN DIRECTIONS OF THE EFG 1.0000 0.4198 0.0000 -0.4198 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.8 :ETA003: ASYMM. ETA = 0.28521 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71742E+00 :EFG004: EFG = -1.50983 *10**21 V / m**2 V20 TOT/SRF= 0.50120 0.15696 V22 TOT/SRF= 0.56147 0.29661 V22M TOT/SRF= -0.38035 0.05896 V21 TOT/SRF= 0.91921 0.55284 V21M TOT/SRF= 0.76961 -0.02779 0.27211 -0.38035 0.91921 1.41725 0.00000 0.00000 -0.38035 -0.85084 0.76961 0.00000 0.09259 0.00000 0.91921 0.76961 0.57873 0.00000 0.00000 -1.50983 MAIN DIRECTIONS OF THE EFG 0.7307 1.0000 0.5221 0.2168 -0.8491 1.0000 1.0000 -0.5466 -0.5983 :ANG004: ANGLE WITH OLD X-AXIS = 57.1 :ETA004: ASYMM. ETA = 0.87736 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 9.981545727 -4.439255380 8.940037291 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.594347864 -40.045980844 -30.920987273 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.430867480 -17.001880575 -26.067255179 33.096797192 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1725804E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1725804E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087712E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087712E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9030194E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9030194E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8185924E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8185924E-03 :DEN : DENSITY INTEGRAL = -29861.92055659 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92180 -0.92180 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31341 -0.31341 :VZERO:v0,v0c,v0x -1.81615 -0.92180 -0.89435 v5,v5c,v5x -1.81615 -0.92180 -0.89435 :VZERY:v0,v0c,v0x -1.23873 -0.31341 -0.92532 v5,v5c,v5x -1.23873 -0.31341 -0.92532 :VZERX:v0,v0c,v0x -1.85414 -0.95679 -0.89735 v5,v5c,v5x -1.85414 -0.95679 -0.89735 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5255 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= -1.7878 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 176 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 187 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 196 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 103 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6027 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 192 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6029 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 196 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4698968 -3.4695742 -3.4692791 -3.4689735 -1.7490493 :EIG00006: -1.7487259 -1.7443155 -1.7439679 -1.7344928 -1.7340396 :EIG00011: -1.7307419 -1.7293924 -1.7182462 -1.7159116 -1.7151003 :EIG00016: -1.7128442 -1.6526538 -1.6465263 -1.6449753 -1.6419260 :EIG00021: -0.7228896 -0.6789232 -0.6741111 -0.6599775 -0.6574112 :EIG00026: -0.6528252 -0.6373950 -0.6345002 -0.6217335 -0.6183282 :EIG00031: -0.6047211 -0.6035575 -0.4585485 -0.4570057 -0.4540435 :EIG00036: -0.4507295 -0.4391413 -0.4322219 -0.4301432 -0.4277921 :EIG00041: -0.4253022 -0.3979172 -0.3786666 -0.3765312 0.2629527 :EIG00046: 0.2640146 0.2753183 0.2875562 0.3228820 0.3237530 :EIG00051: 0.3271046 0.3513982 0.3532072 0.3570698 0.3615545 :EIG00056: 0.3640261 0.3746149 0.3795328 0.3856450 0.3903762 :EIG00061: 0.3947989 0.3982916 0.4061164 0.4252066 0.4458898 :EIG00066: 0.4499932 0.4534484 0.4665833 0.4711130 0.4741851 :EIG00071: 0.4909099 0.5030253 0.5072802 0.5104336 0.5159943 :EIG00076: 0.5203333 0.5320526 0.5422769 0.5466452 0.5504978 :EIG00081: 0.7717883 0.7751508 0.7815916 0.7980869 0.8554151 :EIG00086: 0.8658451 0.8793067 0.8837089 0.8908912 0.8924082 :EIG00091: 0.8951620 0.8961345 0.9012190 0.9030007 0.9047459 :EIG00096: 0.9106140 0.9123623 0.9151422 0.9174957 0.9203253 :EIG00101: 0.9205085 0.9225382 0.9237040 0.9253326 0.9260971 :EIG00106: 0.9294358 0.9318110 0.9319660 0.9339374 0.9349108 :EIG00111: 0.9354427 0.9365729 0.9379388 0.9408624 0.9416082 :EIG00116: 0.9426086 0.9441858 0.9464348 0.9486676 0.9565029 :EIG00121: 0.9573720 0.9703569 0.9790128 0.9809065 0.9874483 :EIG00126: 0.9973634 0.9980320 1.0031419 1.0150166 1.0239926 :EIG00131: 1.0615418 1.0707037 1.0828645 1.0838522 1.0885637 :EIG00136: 1.0958330 1.1121730 1.1206083 1.1398383 1.1682568 :EIG00141: 1.1740560 1.1862419 1.1872806 1.1909583 1.1982778 :EIG00146: 1.2020189 1.2133815 1.2178683 1.2202590 1.3606106 :EIG00151: 1.4330829 1.4345987 1.4930006 1.5251258 1.5647720 :EIG00156: 1.6578202 1.6633842 1.6923591 1.6976828 1.6987685 :EIG00161: 1.7074159 1.7126324 1.7271906 1.7560407 1.7776431 :EIG00166: 1.7823344 1.7871712 1.7909845 1.8017848 1.8268378 :EIG00171: 1.8412174 1.8624644 1.8734697 1.8864160 1.9158546 :EIG00176: 1.9335114 1.9500707 1.9565892 1.9665995 1.9917558 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.543084 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4806 0.0375 1.9805 1.9821 1.9830 0.2483 0.2762 0.4812 0.2894 0.1855 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4383 5.7789 -1.7147 0.0502 -0.5980 0.0056 -0.5886 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: 0.0853 0.3564 0.1667 0.3705 1.4304 0.6208 0.0319 0.3989 QXX QXY QYY QZZ UP TO R :VZZ001: -1.59517 1.78749 -1.17503 2.77021 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691701 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1681 1.7425 1.7390 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9429 -0.4498 0.0142 -0.6061 0.0048 -0.6014 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: 0.0457 0.4495 0.2775 0.4549 0.3540 0.4339 0.1633 0.4653 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48019 -9.59905 1.72249 1.75770 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.733169 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0055 0.0171 0.0041 1.3397 1.3298 1.3361 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6242 0.0428 -0.8102 0.0065 -1.2714 0.0018 -1.5274 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: 0.0141 0.3957 3.9628 0.4083 0.0106 0.6068 0.0023 0.5771 QXX QXY QYY QZZ UP TO R :VZZ003: -0.57836 0.08588 -0.00337 0.58173 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729057 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0036 0.0159 0.0039 1.3361 1.3356 1.3319 0.0030 0.0026 0.0029 0.0041 0.0033 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: 1.6903 -0.6250 0.0398 -0.8227 0.0061 -1.2963 0.0017 -1.5548 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: 0.0142 0.3919 3.9638 0.4095 0.0097 0.5942 0.0021 0.5617 QXX QXY QYY QZZ UP TO R :VZZ004: 0.04631 -0.44432 -0.42229 0.37598 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.072341 :SUM : SUM OF EIGENVALUES = -75.067073215 :XSUM : SUM OF EIGENVALUES = -107.146231162 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24303817921 Phidc= 5.38422448343 Eimp-TrlogGimp= 2.30087040579 Tr(Sigma*G)/2-Phidc= -4.14118630422 = 8.73863398082 sum_i Sigma_oo(i)*n(i)/2= 4.452175095 *n/2= 4.70507670313 :EORB -1.21748642422 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638347009 Ry :2S 001: 2S -38.327362735 Ry :2PP001: 2P* -31.795716705 Ry :2P 001: 2P -31.371647304 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 10.167182917 2.705502458 -9.800605335 0.000000000 :1S 002: 1S -2844.609122048 Ry :2S 002: 2S -451.593957679 Ry :2PP002: 2P* -425.808218980 Ry :2P 002: 2P -395.442887736 Ry :3S 002: 3S -95.598251839 Ry :3PP002: 3P* -84.732315860 Ry :3P 002: 3P -78.813800162 Ry :3DD002: 3D* -59.792097222 Ry :3D 002: 3D -58.525926860 Ry :4S 002: 4S -18.303377197 Ry :4PP002: 4P* -14.306530861 Ry :4P 002: 4P -13.048717029 Ry :4DD002: 4D* -6.500193986 Ry :4D 002: 4D -6.282056517 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.097070315 11.546152943 24.514028063 0.000000000 :1S 003: 1S -36.453943722 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.721619344 5.911827255 7.712106282 -16.002273153 :1S 004: 1S -36.455818092 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838152 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.606264 0.000000 8473.912743 8571.519007 :RTO002: 2 491.070836 0.000000 537553.496246 538044.567082 :RTO003: 3 14.975049 0.000000 304.059945 319.034995 :RTO004: 4 14.969119 0.000000 304.061444 319.030563 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3683191 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5430841 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900830 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7331687 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7290567 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06612 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3054173 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5416478 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903205 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7330313 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293230 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012529 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002791 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001675 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002602 :DIS : CHARGE DISTANCE ( 0.0012529 for atom 1 spin 1) 0.0004440 :BIG check (qbig,qrms,qtot) 0.418D-03 0.426D-03 0.444D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.348169879444713E-008 20 :PLANE: INTERSTITIAL TOTAL 55.59996 DISTAN 0.658D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.443D-01 % :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.251D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 97 :INFO : Bounds 0.606D-01 0.200D+00 0.151D+01 0.606D-01 :DIRM : MEMORY 8/8 RESCALE 2.512 RED 1.050 PRED 0.072 NEXT 0.066 :INFO : DMIXM and Projections 0.606D-01 0.663D-01 :DIRP : |BROYD|= 0.206D-03 |PRATT|= 0.114D-02 ANGLE= 115.7 DEGREES :DIRB : |BROYD|= 0.402D-03 |PRATT|= 0.299D-02 ANGLE= 112.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3057194 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5416143 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903130 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7330235 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293097 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73645885 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1.936 -1.734 -0.861 0.000 partial forces :FOR003: 3.ATOM 29.211 -28.500 -6.407 0.000 partial forces :FOR004: 4.ATOM 27.425 -11.090 -18.355 17.095 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.861 0.000 -1.734 partial forces :FCA003: 3.ATOM -6.407 0.000 -28.500 partial forces :FCA004: 4.ATOM -11.090 -18.355 17.095 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 -0.860568044 0.000000000 -1.733752922 partial forces :FGL003: 3.ATOM -6.406959210 0.000000000 -28.499827901 partial forces :FGL004: 4.ATOM -11.090053320 -18.355148897 17.094524039 partial forces ------- LaTiO3.scf0 -------- --------- :ITE120:120. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23803E+00 :EFG001: EFG = -3.20290 *10**21 V / m**2 V20 TOT/SRF= 2.52336 0.06080 V22 TOT/SRF= -0.40556 -0.01622 V22M TOT/SRF= 1.69634 0.01924 V21 TOT/SRF= -0.17283 0.00036 V21M TOT/SRF= -0.04585 -0.00654 -1.86243 1.69634 -0.17283 -3.20290 0.00000 0.00000 1.69634 -1.05130 -0.04585 0.00000 0.27953 0.00000 -0.17283 -0.04585 2.91372 0.00000 0.00000 2.92337 MAIN DIRECTIONS OF THE EFG 1.0000 0.7864 -0.0474 -0.7879 1.0000 -0.0318 0.0223 0.0690 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 38.2 :ETA001: ASYMM. ETA = 0.82545 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25887E+00 :EFG002: EFG = -10.84241 *10**21 V / m**2 V20 TOT/SRF= 1.52654 0.00518 V22 TOT/SRF= -2.59111 -0.00714 V22M TOT/SRF= -9.61815 -0.03065 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.47246 -9.61815 0.00000 -10.84241 0.00000 0.00000 -9.61815 1.70976 0.00000 0.00000 9.07971 0.00000 0.00000 0.00000 1.76269 0.00000 0.00000 1.76269 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7663 0.0000 0.7663 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.67485 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71622E+00 :EFG003: EFG = 1.42234 *10**21 V / m**2 V20 TOT/SRF= 1.23178 0.64538 V22 TOT/SRF= -0.14219 0.10662 V22M TOT/SRF= 0.14486 0.06201 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85336 0.14486 0.00000 -0.91415 0.00000 0.00000 0.14486 -0.56898 0.00000 0.00000 -0.50819 0.00000 0.00000 0.00000 1.42234 0.00000 0.00000 1.42234 MAIN DIRECTIONS OF THE EFG 1.0000 0.4197 0.0000 -0.4197 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.8 :ETA003: ASYMM. ETA = 0.28542 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71742E+00 :EFG004: EFG = -1.50953 *10**21 V / m**2 V20 TOT/SRF= 0.50097 0.15696 V22 TOT/SRF= 0.56122 0.29662 V22M TOT/SRF= -0.38038 0.05895 V21 TOT/SRF= 0.91873 0.55286 V21M TOT/SRF= 0.76964 -0.02779 0.27199 -0.38038 0.91873 1.41661 0.00000 0.00000 -0.38038 -0.85046 0.76964 0.00000 0.09292 0.00000 0.91873 0.76964 0.57847 0.00000 0.00000 -1.50953 MAIN DIRECTIONS OF THE EFG 0.7306 1.0000 0.5221 0.2169 -0.8490 1.0000 1.0000 -0.5464 -0.5983 :ANG004: ANGLE WITH OLD X-AXIS = 57.1 :ETA004: ASYMM. ETA = 0.87689 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.058812269 -4.430265446 9.030639641 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.594654039 -40.044509328 -30.923393895 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.455127492 -17.007318487 -26.090305011 33.109148548 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1725802E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1725802E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087752E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087752E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9031206E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9031206E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8187028E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8187028E-03 :DEN : DENSITY INTEGRAL = -29861.92001445 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92181 -0.92181 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31342 -0.31342 :VZERO:v0,v0c,v0x -1.81616 -0.92181 -0.89435 v5,v5c,v5x -1.81616 -0.92181 -0.89435 :VZERY:v0,v0c,v0x -1.23875 -0.31342 -0.92532 v5,v5c,v5x -1.23875 -0.31342 -0.92532 :VZERX:v0,v0c,v0x -1.85415 -0.95680 -0.89735 v5,v5c,v5x -1.85415 -0.95680 -0.89735 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5255 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 182 LOCAL ORBITAL :E1_0001: E( 1)= -1.7878 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 174 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 190 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 192 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 105 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6027 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 194 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6029 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 191 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4699195 -3.4695970 -3.4693019 -3.4689962 -1.7490712 :EIG00006: -1.7487479 -1.7443377 -1.7439901 -1.7345130 -1.7340600 :EIG00011: -1.7307622 -1.7294131 -1.7182659 -1.7159317 -1.7151197 :EIG00016: -1.7128642 -1.6526468 -1.6465200 -1.6449682 -1.6419190 :EIG00021: -0.7228885 -0.6789220 -0.6741092 -0.6599754 -0.6574082 :EIG00026: -0.6528232 -0.6373947 -0.6344996 -0.6217329 -0.6183264 :EIG00031: -0.6047214 -0.6035563 -0.4585425 -0.4569992 -0.4540368 :EIG00036: -0.4507226 -0.4391344 -0.4322155 -0.4301370 -0.4277855 :EIG00041: -0.4252958 -0.3979120 -0.3786615 -0.3765261 0.2629522 :EIG00046: 0.2640151 0.2753163 0.2875562 0.3228780 0.3237505 :EIG00051: 0.3271005 0.3513993 0.3532078 0.3570697 0.3615551 :EIG00056: 0.3640269 0.3746161 0.3795325 0.3856449 0.3903772 :EIG00061: 0.3948000 0.3982920 0.4061171 0.4252089 0.4458919 :EIG00066: 0.4499946 0.4534507 0.4665854 0.4711169 0.4741863 :EIG00071: 0.4909126 0.5030273 0.5072826 0.5104335 0.5159935 :EIG00076: 0.5203332 0.5320536 0.5422778 0.5466463 0.5504983 :EIG00081: 0.7717780 0.7751399 0.7815800 0.7980745 0.8554055 :EIG00086: 0.8658371 0.8793028 0.8837002 0.8908958 0.8924037 :EIG00091: 0.8951598 0.8961334 0.9012228 0.9029994 0.9047518 :EIG00096: 0.9106193 0.9123656 0.9151485 0.9175024 0.9203316 :EIG00101: 0.9205152 0.9225444 0.9237094 0.9253326 0.9261030 :EIG00106: 0.9294411 0.9318168 0.9319717 0.9339388 0.9349169 :EIG00111: 0.9354476 0.9365752 0.9379448 0.9408670 0.9416130 :EIG00116: 0.9426133 0.9441917 0.9464391 0.9486642 0.9564991 :EIG00121: 0.9573749 0.9703563 0.9790080 0.9808960 0.9874370 :EIG00126: 0.9973585 0.9980344 1.0031408 1.0150090 1.0239979 :EIG00131: 1.0615461 1.0707090 1.0828702 1.0838409 1.0885644 :EIG00136: 1.0958355 1.1121734 1.1206076 1.1398394 1.1682626 :EIG00141: 1.1740625 1.1862341 1.1872799 1.1909457 1.1982722 :EIG00146: 1.2020151 1.2133854 1.2178722 1.2202639 1.3606135 :EIG00151: 1.4330874 1.4346024 1.4930045 1.5251293 1.5647755 :EIG00156: 1.6578247 1.6633878 1.6923613 1.6976842 1.6987705 :EIG00161: 1.7074181 1.7126346 1.7271946 1.7560419 1.7776428 :EIG00166: 1.7823370 1.7871712 1.7909868 1.8017840 1.8268385 :EIG00171: 1.8412176 1.8624671 1.8734726 1.8864185 1.9158556 :EIG00176: 1.9335131 1.9500733 1.9565910 1.9666029 1.9917570 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542983 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9454 1.4807 0.0375 1.9804 1.9820 1.9829 0.2484 0.2762 0.4812 0.2894 0.1855 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4383 5.7787 -1.7147 0.0502 -0.5980 0.0056 -0.5886 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: 0.0853 0.3564 0.1668 0.3705 1.4305 0.6208 0.0319 0.3988 QXX QXY QYY QZZ UP TO R :VZZ001: -1.59504 1.78759 -1.17520 2.77025 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691735 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1681 1.7425 1.7390 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9430 -0.4498 0.0142 -0.6061 0.0048 -0.6014 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: 0.0457 0.4495 0.2776 0.4549 0.3540 0.4339 0.1633 0.4653 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48026 -9.59896 1.72242 1.75784 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.733182 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0055 0.0171 0.0041 1.3397 1.3298 1.3361 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6242 0.0428 -0.8102 0.0065 -1.2714 0.0018 -1.5274 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: 0.0141 0.3956 3.9628 0.4082 0.0106 0.6068 0.0023 0.5771 QXX QXY QYY QZZ UP TO R :VZZ003: -0.57852 0.08586 -0.00365 0.58217 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729066 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0036 0.0159 0.0039 1.3361 1.3356 1.3319 0.0030 0.0026 0.0029 0.0041 0.0033 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: 1.6903 -0.6250 0.0398 -0.8227 0.0061 -1.2963 0.0017 -1.5548 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: 0.0142 0.3919 3.9638 0.4095 0.0097 0.5942 0.0021 0.5617 QXX QXY QYY QZZ UP TO R :VZZ004: 0.04645 -0.44429 -0.42254 0.37609 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.072521 :SUM : SUM OF EIGENVALUES = -75.067372419 :XSUM : SUM OF EIGENVALUES = -107.146696602 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24303817921 Phidc= 5.38422448343 Eimp-TrlogGimp= 2.30087040579 Tr(Sigma*G)/2-Phidc= -4.14118630422 = 8.73863398082 sum_i Sigma_oo(i)*n(i)/2= 4.452175095 *n/2= 4.70507670313 :EORB -1.21748642422 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638390692 Ry :2S 001: 2S -38.327398286 Ry :2PP001: 2P* -31.795753190 Ry :2P 001: 2P -31.371683725 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 10.238688287 2.701034217 -9.875988659 0.000000000 :1S 002: 1S -2844.609111730 Ry :2S 002: 2S -451.593948593 Ry :2PP002: 2P* -425.808209647 Ry :2P 002: 2P -395.442878493 Ry :3S 002: 3S -95.598244523 Ry :3PP002: 3P* -84.732308466 Ry :3P 002: 3P -78.813792832 Ry :3DD002: 3D* -59.792089701 Ry :3D 002: 3D -58.525919365 Ry :4S 002: 4S -18.303370201 Ry :4PP002: 4P* -14.306523861 Ry :4P 002: 4P -13.048710029 Ry :4DD002: 4D* -6.500186997 Ry :4D 002: 4D -6.282049528 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.094782083 11.540266733 24.514270534 0.000000000 :1S 003: 1S -36.453937335 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.721662675 5.911110687 7.714262663 -16.001549154 :1S 004: 1S -36.455822267 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838152 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.606404 0.000000 8473.912851 8571.519255 :RTO002: 2 491.075109 0.000000 537553.495924 538044.571033 :RTO003: 3 14.975271 0.000000 304.059941 319.035212 :RTO004: 4 14.969176 0.000000 304.061446 319.030622 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3682573 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5429833 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901161 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7331816 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7290655 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06591 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3057194 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5416143 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903130 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7330235 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293097 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011955 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002558 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001786 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002407 :DIS : CHARGE DISTANCE ( 0.0011955 for atom 1 spin 1) 0.0004223 :BIG check (qbig,qrms,qtot) 0.398D-03 0.405D-03 0.422D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.367503844027835E-008 20 :PLANE: INTERSTITIAL TOTAL 55.60047 DISTAN 0.660D-02 % :CHARG: CLM CHARGE TOTAL 1.27512 DISTAN 0.443D-01 % :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.252D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 98 :INFO : Bounds 0.606D-01 0.200D+00 0.151D+01 0.606D-01 :DIRM : MEMORY 8/8 RESCALE 2.516 RED 1.000 PRED 0.066 NEXT 0.066 :INFO : DMIXM and Projections 0.606D-01 0.662D-01 :DIRP : |BROYD|= 0.287D-03 |PRATT|= 0.114D-02 ANGLE= 113.4 DEGREES :DIRB : |BROYD|= 0.893D-03 |PRATT|= 0.299D-02 ANGLE= 113.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3054707 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5416647 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902737 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7330300 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293320 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73632362 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1.925 -1.729 -0.845 0.000 partial forces :FOR003: 3.ATOM 29.216 -28.504 -6.409 0.000 partial forces :FOR004: 4.ATOM 27.449 -11.096 -18.376 17.108 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.845 0.000 -1.729 partial forces :FCA003: 3.ATOM -6.409 0.000 -28.504 partial forces :FCA004: 4.ATOM -11.096 -18.376 17.108 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 -0.845349018 0.000000000 -1.729231229 partial forces :FGL003: 3.ATOM -6.409123361 0.000000000 -28.504242595 partial forces :FGL004: 4.ATOM -11.096207800 -18.376042348 17.107599394 partial forces ------- LaTiO3.scf0 -------- --------- :ITE121:121. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23804E+00 :EFG001: EFG = -3.20472 *10**21 V / m**2 V20 TOT/SRF= 2.52576 0.06084 V22 TOT/SRF= -0.40819 -0.01628 V22M TOT/SRF= 1.69608 0.01923 V21 TOT/SRF= -0.17403 0.00034 V21M TOT/SRF= -0.04386 -0.00650 -1.86644 1.69608 -0.17403 -3.20472 0.00000 0.00000 1.69608 -1.05006 -0.04386 0.00000 0.27861 0.00000 -0.17403 -0.04386 2.91649 0.00000 0.00000 2.92611 MAIN DIRECTIONS OF THE EFG 1.0000 0.7851 -0.0474 -0.7867 1.0000 -0.0312 0.0228 0.0684 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 38.2 :ETA001: ASYMM. ETA = 0.82612 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25886E+00 :EFG002: EFG = -10.84316 *10**21 V / m**2 V20 TOT/SRF= 1.52665 0.00518 V22 TOT/SRF= -2.59150 -0.00714 V22M TOT/SRF= -9.61876 -0.03065 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.47291 -9.61876 0.00000 -10.84316 0.00000 0.00000 -9.61876 1.71009 0.00000 0.00000 9.08033 0.00000 0.00000 0.00000 1.76282 0.00000 0.00000 1.76282 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7662 0.0000 0.7662 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.67485 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71621E+00 :EFG003: EFG = 1.42379 *10**21 V / m**2 V20 TOT/SRF= 1.23304 0.64537 V22 TOT/SRF= -0.14200 0.10664 V22M TOT/SRF= 0.14471 0.06201 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85390 0.14471 0.00000 -0.91464 0.00000 0.00000 0.14471 -0.56990 0.00000 0.00000 -0.50915 0.00000 0.00000 0.00000 1.42379 0.00000 0.00000 1.42379 MAIN DIRECTIONS OF THE EFG 1.0000 0.4198 0.0000 -0.4198 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.8 :ETA003: ASYMM. ETA = 0.28480 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71743E+00 :EFG004: EFG = -1.51034 *10**21 V / m**2 V20 TOT/SRF= 0.50141 0.15693 V22 TOT/SRF= 0.56169 0.29661 V22M TOT/SRF= -0.38043 0.05895 V21 TOT/SRF= 0.92009 0.55283 V21M TOT/SRF= 0.76959 -0.02779 0.27220 -0.38043 0.92009 1.41821 0.00000 0.00000 -0.38043 -0.85118 0.76959 0.00000 0.09213 0.00000 0.92009 0.76959 0.57898 0.00000 0.00000 -1.51034 MAIN DIRECTIONS OF THE EFG 0.7310 1.0000 0.5223 0.2166 -0.8495 1.0000 1.0000 -0.5470 -0.5983 :ANG004: ANGLE WITH OLD X-AXIS = 57.1 :ETA004: ASYMM. ETA = 0.87800 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.174406054 -4.241857864 9.247982505 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.526073043 -39.948651020 -30.935244283 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.423976432 -16.976814625 -26.077867163 33.091845587 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1725844E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1725844E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087783E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087783E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9028673E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9028673E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8185226E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8185226E-03 :DEN : DENSITY INTEGRAL = -29861.91415112 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92180 -0.92180 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31340 -0.31340 :VZERO:v0,v0c,v0x -1.81615 -0.92180 -0.89435 v5,v5c,v5x -1.81615 -0.92180 -0.89435 :VZERY:v0,v0c,v0x -1.23872 -0.31340 -0.92532 v5,v5c,v5x -1.23872 -0.31340 -0.92532 :VZERX:v0,v0c,v0x -1.85415 -0.95680 -0.89734 v5,v5c,v5x -1.85415 -0.95680 -0.89734 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5255 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 182 LOCAL ORBITAL :E1_0001: E( 1)= -1.7878 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 177 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 184 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 195 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6027 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 198 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6029 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 199 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4698697 -3.4695472 -3.4692521 -3.4689464 -1.7490332 :EIG00006: -1.7487097 -1.7442999 -1.7439518 -1.7344706 -1.7340124 :EIG00011: -1.7307112 -1.7293659 -1.7182124 -1.7158813 -1.7150630 :EIG00016: -1.7128097 -1.6526774 -1.6465489 -1.6449992 -1.6419501 :EIG00021: -0.7228841 -0.6789208 -0.6741125 -0.6599784 -0.6574169 :EIG00026: -0.6528250 -0.6373870 -0.6344941 -0.6217291 -0.6183305 :EIG00031: -0.6047126 -0.6035560 -0.4585630 -0.4570221 -0.4540612 :EIG00036: -0.4507473 -0.4391601 -0.4322401 -0.4301608 -0.4278109 :EIG00041: -0.4253190 -0.3979291 -0.3786803 -0.3765447 0.2629587 :EIG00046: 0.2640224 0.2753290 0.2875527 0.3228973 0.3237548 :EIG00051: 0.3271188 0.3514020 0.3532123 0.3570767 0.3615625 :EIG00056: 0.3640301 0.3746158 0.3795387 0.3856529 0.3903800 :EIG00061: 0.3947984 0.3982981 0.4061213 0.4252025 0.4458883 :EIG00066: 0.4499891 0.4534476 0.4665856 0.4711054 0.4741900 :EIG00071: 0.4909091 0.5030268 0.5072801 0.5104424 0.5160045 :EIG00076: 0.5203427 0.5320579 0.5422822 0.5466471 0.5505024 :EIG00081: 0.7718015 0.7751617 0.7816113 0.7981067 0.8554210 :EIG00086: 0.8658574 0.8793092 0.8837115 0.8908745 0.8924038 :EIG00091: 0.8951510 0.8961238 0.9011988 0.9029948 0.9047181 :EIG00096: 0.9105887 0.9123383 0.9151142 0.9174655 0.9202967 :EIG00101: 0.9204779 0.9225086 0.9236757 0.9253142 0.9260678 :EIG00106: 0.9294076 0.9317820 0.9319381 0.9339200 0.9348805 :EIG00111: 0.9354155 0.9365494 0.9379090 0.9408373 0.9415827 :EIG00116: 0.9425826 0.9441580 0.9464091 0.9486619 0.9565042 :EIG00121: 0.9573573 0.9703489 0.9790165 0.9809209 0.9874595 :EIG00126: 0.9973680 0.9980247 1.0031406 1.0150198 1.0239829 :EIG00131: 1.0615374 1.0706948 1.0828540 1.0838619 1.0885572 :EIG00136: 1.0958277 1.1121725 1.1206079 1.1398355 1.1682455 :EIG00141: 1.1740429 1.1862535 1.1872807 1.1909801 1.1982825 :EIG00146: 1.2020200 1.2133736 1.2178611 1.2202491 1.3606086 :EIG00151: 1.4330797 1.4345946 1.4929980 1.5251236 1.5647704 :EIG00156: 1.6578156 1.6633842 1.6923595 1.6976839 1.6987691 :EIG00161: 1.7074159 1.7126341 1.7271859 1.7560438 1.7776464 :EIG00166: 1.7823307 1.7871720 1.7909867 1.8017870 1.8268355 :EIG00171: 1.8412236 1.8624642 1.8734684 1.8864125 1.9158554 :EIG00176: 1.9335110 1.9500756 1.9565901 1.9666013 1.9917594 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542873 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4805 0.0375 1.9804 1.9821 1.9830 0.2483 0.2762 0.4812 0.2893 0.1855 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4383 5.7787 -1.7147 0.0502 -0.5980 0.0056 -0.5886 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: 0.0852 0.3564 0.1668 0.3705 1.4303 0.6208 0.0319 0.3989 QXX QXY QYY QZZ UP TO R :VZZ001: -1.59379 1.78747 -1.17506 2.76885 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691823 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3683 0.1681 1.7425 1.7390 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9430 -0.4498 0.0142 -0.6061 0.0048 -0.6014 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: 0.0457 0.4495 0.2775 0.4549 0.3540 0.4339 0.1633 0.4653 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48013 -9.59893 1.72281 1.75733 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.733186 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0056 0.0171 0.0041 1.3397 1.3298 1.3361 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6242 0.0428 -0.8102 0.0065 -1.2714 0.0018 -1.5274 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: 0.0141 0.3957 3.9628 0.4083 0.0106 0.6068 0.0023 0.5771 QXX QXY QYY QZZ UP TO R :VZZ003: -0.57821 0.08592 -0.00302 0.58123 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729027 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0036 0.0159 0.0039 1.3361 1.3356 1.3319 0.0030 0.0026 0.0029 0.0041 0.0033 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: 1.6903 -0.6250 0.0398 -0.8227 0.0061 -1.2963 0.0017 -1.5548 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: 0.0142 0.3919 3.9638 0.4095 0.0097 0.5942 0.0021 0.5617 QXX QXY QYY QZZ UP TO R :VZZ004: 0.04616 -0.44436 -0.42185 0.37569 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.072089 :SUM : SUM OF EIGENVALUES = -75.066620858 :XSUM : SUM OF EIGENVALUES = -107.145196647 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24303817921 Phidc= 5.38422448343 Eimp-TrlogGimp= 2.30087040579 Tr(Sigma*G)/2-Phidc= -4.14118630422 = 8.73863398082 sum_i Sigma_oo(i)*n(i)/2= 4.452175095 *n/2= 4.70507670313 :EORB -1.21748642422 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638296748 Ry :2S 001: 2S -38.327323235 Ry :2PP001: 2P* -31.795675957 Ry :2P 001: 2P -31.371606638 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 10.404989094 2.552533323 -10.087039787 0.000000000 :1S 002: 1S -2844.609181496 Ry :2S 002: 2S -451.594012795 Ry :2PP002: 2P* -425.808274875 Ry :2P 002: 2P -395.442943347 Ry :3S 002: 3S -95.598301207 Ry :3PP002: 3P* -84.732365530 Ry :3P 002: 3P -78.813849512 Ry :3DD002: 3D* -59.792147314 Ry :3D 002: 3D -58.525976844 Ry :4S 002: 4S -18.303418813 Ry :4PP002: 4P* -14.306572169 Ry :4P 002: 4P -13.048757895 Ry :4DD002: 4D* -6.500233786 Ry :4D 002: 4D -6.282096152 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.089145960 11.528740350 24.513465173 0.000000000 :1S 003: 1S -36.453964562 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.722654269 5.906271118 7.716365838 -16.003482203 :1S 004: 1S -36.455809450 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838154 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.605990 0.000000 8473.912619 8571.518609 :RTO002: 2 491.080995 0.000000 537553.498139 538044.579133 :RTO003: 3 14.975064 0.000000 304.059963 319.035027 :RTO004: 4 14.969037 0.000000 304.061454 319.030492 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3683189 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5428726 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902048 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7331856 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7290273 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06559 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3054707 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5416647 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902737 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7330300 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293320 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010552 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002506 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002056 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002933 :DIS : CHARGE DISTANCE ( 0.0010552 for atom 1 spin 1) 0.0004196 :BIG check (qbig,qrms,qtot) 0.352D-03 0.373D-03 0.420D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.387710971459637E-008 20 :PLANE: INTERSTITIAL TOTAL 55.60010 DISTAN 0.662D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.445D-01 % :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.247D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 99 :INFO : Bounds 0.603D-01 0.200D+00 0.116D+01 0.603D-01 :DIRM : MEMORY 8/8 RESCALE 2.469 RED 1.005 PRED 0.066 NEXT 0.086 :INFO : DMIXM and Projections 0.603D-01 0.865D-01 :DIRP : |BROYD|= 0.178D-01 |PRATT|= 0.112D-02 ANGLE= 8.6 DEGREES :DIRB : |BROYD|= 0.458D-01 |PRATT|= 0.298D-02 ANGLE= 11.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3022694 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5421977 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6904409 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7329578 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294182 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73667647 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1.886 -1.689 -0.839 0.000 partial forces :FOR003: 3.ATOM 29.136 -28.420 -6.422 0.000 partial forces :FOR004: 4.ATOM 27.417 -11.071 -18.362 17.088 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.839 0.000 -1.689 partial forces :FCA003: 3.ATOM -6.422 0.000 -28.420 partial forces :FCA004: 4.ATOM -11.071 -18.362 17.088 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 -0.839057282 0.000000000 -1.689324541 partial forces :FGL003: 3.ATOM -6.421779110 0.000000000 -28.419910670 partial forces :FGL004: 4.ATOM -11.070543507 -18.361501325 17.088363384 partial forces ------- LaTiO3.scf0 -------- --------- :ITE122:122. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23813E+00 :EFG001: EFG = -3.16529 *10**21 V / m**2 V20 TOT/SRF= 2.43473 0.05857 V22 TOT/SRF= -0.25999 -0.01255 V22M TOT/SRF= 1.74024 0.02037 V21 TOT/SRF= -0.10793 0.00195 V21M TOT/SRF= -0.15189 -0.00918 -1.66568 1.74024 -0.10793 -3.16529 0.00000 0.00000 1.74024 -1.14570 -0.15189 0.00000 0.33994 0.00000 -0.10793 -0.15189 2.81138 0.00000 0.00000 2.82536 MAIN DIRECTIONS OF THE EFG 1.0000 0.8623 -0.0468 -0.8620 1.0000 -0.0588 -0.0038 0.0991 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 40.8 :ETA001: ASYMM. ETA = 0.78521 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25873E+00 :EFG002: EFG = -10.85931 *10**21 V / m**2 V20 TOT/SRF= 1.54292 0.00538 V22 TOT/SRF= -2.60093 -0.00740 V22M TOT/SRF= -9.62321 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49174 -9.62321 0.00000 -10.85931 0.00000 0.00000 -9.62321 1.71013 0.00000 0.00000 9.07770 0.00000 0.00000 0.00000 1.78161 0.00000 0.00000 1.78161 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7656 0.0000 0.7656 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67187 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71653E+00 :EFG003: EFG = 1.40687 *10**21 V / m**2 V20 TOT/SRF= 1.21839 0.64390 V22 TOT/SRF= -0.16091 0.10588 V22M TOT/SRF= 0.15555 0.06229 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86434 0.15555 0.00000 -0.92724 0.00000 0.00000 0.15555 -0.54253 0.00000 0.00000 -0.47964 0.00000 0.00000 0.00000 1.40687 0.00000 0.00000 1.40687 MAIN DIRECTIONS OF THE EFG 1.0000 0.4043 0.0000 -0.4043 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.0 :ETA003: ASYMM. ETA = 0.31815 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71716E+00 :EFG004: EFG = -1.50371 *10**21 V / m**2 V20 TOT/SRF= 0.50651 0.15810 V22 TOT/SRF= 0.56737 0.29667 V22M TOT/SRF= -0.37462 0.05900 V21 TOT/SRF= 0.90383 0.55276 V21M TOT/SRF= 0.76908 -0.02789 0.27493 -0.37462 0.90383 1.40863 0.00000 0.00000 -0.37462 -0.85980 0.76908 0.00000 0.09508 0.00000 0.90383 0.76908 0.58487 0.00000 0.00000 -1.50371 MAIN DIRECTIONS OF THE EFG 0.7248 1.0000 0.5099 0.2193 -0.8295 1.0000 1.0000 -0.5428 -0.5889 :ANG004: ANGLE WITH OLD X-AXIS = 57.2 :ETA004: ASYMM. ETA = 0.87354 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 7.632071805 -3.484782769 6.790052215 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.776919458 -40.297257812 -30.893794887 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.154281109 -17.029437605 -25.874793007 32.854260670 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1724125E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1724125E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086781E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086781E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9081921E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9081921E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8172453E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8172453E-03 :DEN : DENSITY INTEGRAL = -29861.91987304 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92203 -0.92203 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31370 -0.31370 :VZERO:v0,v0c,v0x -1.81620 -0.92203 -0.89417 v5,v5c,v5x -1.81620 -0.92203 -0.89417 :VZERY:v0,v0c,v0x -1.23886 -0.31370 -0.92516 v5,v5c,v5x -1.23886 -0.31370 -0.92516 :VZERX:v0,v0c,v0x -1.85362 -0.95620 -0.89742 v5,v5c,v5x -1.85362 -0.95620 -0.89742 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5252 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 179 LOCAL ORBITAL :E1_0001: E( 1)= -1.7875 E(BOTTOM)= -2.230 E(TOP)= -1.345 1 2 179 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6847 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 187 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3679 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 192 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6024 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 191 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6031 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 195 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4696087 -3.4692864 -3.4689906 -3.4686852 -1.7483851 :EIG00006: -1.7480583 -1.7436100 -1.7432854 -1.7341137 -1.7339483 :EIG00011: -1.7308677 -1.7292494 -1.7182527 -1.7156736 -1.7153893 :EIG00016: -1.7128747 -1.6527613 -1.6466130 -1.6450838 -1.6420349 :EIG00021: -0.7230810 -0.6789626 -0.6740977 -0.6599940 -0.6572990 :EIG00026: -0.6528631 -0.6375971 -0.6346183 -0.6218132 -0.6182245 :EIG00031: -0.6048830 -0.6035015 -0.4586926 -0.4571201 -0.4541390 :EIG00036: -0.4508400 -0.4392804 -0.4322948 -0.4302366 -0.4278470 :EIG00041: -0.4253753 -0.3980527 -0.3787690 -0.3766450 0.2629285 :EIG00046: 0.2638411 0.2752165 0.2878982 0.3226420 0.3240442 :EIG00051: 0.3269343 0.3513373 0.3531183 0.3569427 0.3613454 :EIG00056: 0.3639710 0.3746241 0.3795133 0.3854940 0.3903310 :EIG00061: 0.3949234 0.3981484 0.4060398 0.4253588 0.4459590 :EIG00066: 0.4502493 0.4534800 0.4665163 0.4712995 0.4740959 :EIG00071: 0.4909149 0.5029883 0.5072861 0.5102466 0.5157940 :EIG00076: 0.5201211 0.5319244 0.5421668 0.5466894 0.5504357 :EIG00081: 0.7719387 0.7754760 0.7814961 0.7980512 0.8557404 :EIG00086: 0.8656806 0.8792964 0.8840304 0.8907989 0.8924968 :EIG00091: 0.8953052 0.8960682 0.9011483 0.9028578 0.9046467 :EIG00096: 0.9105252 0.9123773 0.9150425 0.9173923 0.9202223 :EIG00101: 0.9204193 0.9224623 0.9236510 0.9254828 0.9260027 :EIG00106: 0.9293743 0.9317254 0.9318678 0.9337991 0.9348277 :EIG00111: 0.9353567 0.9366013 0.9378434 0.9407924 0.9415527 :EIG00116: 0.9425293 0.9440786 0.9463842 0.9486517 0.9563436 :EIG00121: 0.9572795 0.9703509 0.9790234 0.9808594 0.9877013 :EIG00126: 0.9973610 0.9979825 1.0031903 1.0153723 1.0239297 :EIG00131: 1.0614529 1.0706306 1.0827983 1.0842697 1.0886784 :EIG00136: 1.0958288 1.1120905 1.1205823 1.1397296 1.1681475 :EIG00141: 1.1739591 1.1861358 1.1871796 1.1907221 1.1983967 :EIG00146: 1.2022281 1.2132879 1.2177432 1.2201591 1.3605234 :EIG00151: 1.4329817 1.4345378 1.4929032 1.5250534 1.5646607 :EIG00156: 1.6577744 1.6631873 1.6922804 1.6976537 1.6987192 :EIG00161: 1.7073732 1.7125275 1.7271791 1.7559680 1.7776184 :EIG00166: 1.7823666 1.7872282 1.7908891 1.8018423 1.8269119 :EIG00171: 1.8410097 1.8624120 1.8734309 1.8864365 1.9158167 :EIG00176: 1.9334934 1.9499696 1.9565514 1.9665128 1.9916165 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542173 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9454 1.4799 0.0375 1.9805 1.9820 1.9829 0.2479 0.2764 0.4813 0.2893 0.1851 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4380 5.7787 -1.7144 0.0502 -0.5980 0.0056 -0.5886 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: 0.0852 0.3562 0.1668 0.3704 1.4297 0.6208 0.0319 0.3989 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66819 1.76445 -1.14796 2.81616 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691870 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3683 0.1682 1.7425 1.7390 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6390 4.9430 -0.4499 0.0142 -0.6061 0.0048 -0.6015 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: 0.0457 0.4495 0.2775 0.4548 0.3541 0.4338 0.1634 0.4654 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49225 -9.60151 1.71924 1.77301 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732806 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0052 0.0171 0.0041 1.3395 1.3296 1.3361 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6239 0.0428 -0.8103 0.0065 -1.2712 0.0018 -1.5268 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: 0.0141 0.3955 3.9625 0.4082 0.0106 0.6068 0.0023 0.5773 QXX QXY QYY QZZ UP TO R :VZZ003: -0.57186 0.08569 0.00391 0.56795 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729325 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0039 0.0159 0.0039 1.3362 1.3357 1.3319 0.0030 0.0026 0.0029 0.0041 0.0033 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: 1.6903 -0.6252 0.0398 -0.8228 0.0061 -1.2964 0.0017 -1.5549 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: 0.0142 0.3918 3.9641 0.4095 0.0097 0.5942 0.0021 0.5618 QXX QXY QYY QZZ UP TO R :VZZ004: 0.04210 -0.44563 -0.42322 0.38112 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.071137 :SUM : SUM OF EIGENVALUES = -75.066369454 :XSUM : SUM OF EIGENVALUES = -107.146573510 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24303817921 Phidc= 5.38422448343 Eimp-TrlogGimp= 2.30087040579 Tr(Sigma*G)/2-Phidc= -4.14118630422 = 8.73863398082 sum_i Sigma_oo(i)*n(i)/2= 4.452175095 *n/2= 4.70507670313 :EORB -1.21748642422 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638082813 Ry :2S 001: 2S -38.327007826 Ry :2PP001: 2P* -31.795370777 Ry :2P 001: 2P -31.371300838 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 7.952751638 1.482789295 -7.813296009 0.000000000 :1S 002: 1S -2844.609188470 Ry :2S 002: 2S -451.594026749 Ry :2PP002: 2P* -425.808287242 Ry :2P 002: 2P -395.442956248 Ry :3S 002: 3S -95.598327982 Ry :3PP002: 3P* -84.732391611 Ry :3P 002: 3P -78.813876364 Ry :3DD002: 3D* -59.792172337 Ry :3D 002: 3D -58.526002124 Ry :4S 002: 4S -18.303468201 Ry :4PP002: 4P* -14.306622183 Ry :4P 002: 4P -13.048808983 Ry :4DD002: 4D* -6.500286881 Ry :4D 002: 4D -6.282149625 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.079485685 11.537184642 24.498814573 0.000000000 :1S 003: 1S -36.453695144 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.569657256 5.892970714 7.582315059 -15.893821603 :1S 004: 1S -36.455972406 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838149 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.604218 0.000000 8473.913633 8571.517851 :RTO002: 2 491.069637 0.000000 537553.494140 538044.563776 :RTO003: 3 14.975075 0.000000 304.059943 319.035018 :RTO004: 4 14.968954 0.000000 304.061394 319.030348 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3688529 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5421727 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902517 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7328060 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293253 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06438 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3022694 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5421977 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6904409 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7329578 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294182 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001878 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003639 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001466 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001060 :DIS : CHARGE DISTANCE ( 0.0003639 for atom 2 spin 1) 0.0001821 :BIG check (qbig,qrms,qtot) 0.121D-03 0.145D-03 0.182D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.886071304556906E-010 20 :PLANE: INTERSTITIAL TOTAL 55.59062 DISTAN 0.611D-03 % :CHARG: CLM CHARGE TOTAL 1.27510 DISTAN 0.390D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.246D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 100 :INFO : Bounds 0.121D+00 0.200D+00 0.113D+00 0.113D+00 :DIRM : MEMORY 8/8 RESCALE 2.461 RED 0.088 PRED 0.086 NEXT 0.882 :INFO : DMIXM and Projections 0.113D+00 0.882D+00 :DIRP : |BROYD|= 0.306D-03 |PRATT|= 0.194D-03 ANGLE= 19.2 DEGREES :DIRB : |BROYD|= 0.775D-03 |PRATT|= 0.494D-03 ANGLE= 17.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.113 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3027023 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5421828 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903900 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7329414 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294051 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73710779 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 2.248 -2.002 -1.023 0.000 partial forces :FOR003: 3.ATOM 29.462 -28.760 -6.395 0.000 partial forces :FOR004: 4.ATOM 27.318 -11.136 -18.292 16.960 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.023 0.000 -2.002 partial forces :FCA003: 3.ATOM -6.395 0.000 -28.760 partial forces :FCA004: 4.ATOM -11.136 -18.292 16.960 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.023243794 0.000000000 -2.001993474 partial forces :FGL003: 3.ATOM -6.394980314 0.000000000 -28.760073170 partial forces :FGL004: 4.ATOM -11.136466891 -18.292477948 16.960439067 partial forces ------- LaTiO3.scf0 -------- --------- :ITE123:123. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23814E+00 :EFG001: EFG = -3.16742 *10**21 V / m**2 V20 TOT/SRF= 2.43690 0.05861 V22 TOT/SRF= -0.26068 -0.01257 V22M TOT/SRF= 1.74101 0.02037 V21 TOT/SRF= -0.10798 0.00195 V21M TOT/SRF= -0.15147 -0.00916 -1.66762 1.74101 -0.10798 -3.16742 0.00000 0.00000 1.74101 -1.14627 -0.15147 0.00000 0.33961 0.00000 -0.10798 -0.15147 2.81389 0.00000 0.00000 2.82781 MAIN DIRECTIONS OF THE EFG 1.0000 0.8621 -0.0467 -0.8617 1.0000 -0.0586 -0.0038 0.0988 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 40.8 :ETA001: ASYMM. ETA = 0.78556 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25873E+00 :EFG002: EFG = -10.85864 *10**21 V / m**2 V20 TOT/SRF= 1.54206 0.00538 V22 TOT/SRF= -2.60199 -0.00738 V22M TOT/SRF= -9.62275 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49230 -9.62275 0.00000 -10.85864 0.00000 0.00000 -9.62275 1.71168 0.00000 0.00000 9.07802 0.00000 0.00000 0.00000 1.78062 0.00000 0.00000 1.78062 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7655 0.0000 0.7655 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67204 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71654E+00 :EFG003: EFG = 1.40687 *10**21 V / m**2 V20 TOT/SRF= 1.21839 0.64391 V22 TOT/SRF= -0.16175 0.10589 V22M TOT/SRF= 0.15574 0.06230 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86519 0.15574 0.00000 -0.92797 0.00000 0.00000 0.15574 -0.54169 0.00000 0.00000 -0.47890 0.00000 0.00000 0.00000 1.40687 0.00000 0.00000 1.40687 MAIN DIRECTIONS OF THE EFG 1.0000 0.4032 0.0000 -0.4032 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.0 :ETA003: ASYMM. ETA = 0.31920 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71717E+00 :EFG004: EFG = -1.50389 *10**21 V / m**2 V20 TOT/SRF= 0.50662 0.15807 V22 TOT/SRF= 0.56729 0.29668 V22M TOT/SRF= -0.37472 0.05900 V21 TOT/SRF= 0.90402 0.55276 V21M TOT/SRF= 0.76916 -0.02788 0.27480 -0.37472 0.90402 1.40884 0.00000 0.00000 -0.37472 -0.85979 0.76916 0.00000 0.09505 0.00000 0.90402 0.76916 0.58499 0.00000 0.00000 -1.50389 MAIN DIRECTIONS OF THE EFG 0.7247 1.0000 0.5100 0.2193 -0.8296 1.0000 1.0000 -0.5427 -0.5889 :ANG004: ANGLE WITH OLD X-AXIS = 57.2 :ETA004: ASYMM. ETA = 0.87360 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 8.575499318 -3.249916003 7.935819714 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.631044026 -40.105717852 -30.903624622 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.234159423 -16.993511112 -25.980221837 32.899511123 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1724086E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1724086E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086857E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086857E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9082694E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9082694E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8173329E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8173329E-03 :DEN : DENSITY INTEGRAL = -29861.91516880 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92203 -0.92203 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31370 -0.31370 :VZERO:v0,v0c,v0x -1.81621 -0.92203 -0.89418 v5,v5c,v5x -1.81621 -0.92203 -0.89418 :VZERY:v0,v0c,v0x -1.23886 -0.31370 -0.92516 v5,v5c,v5x -1.23886 -0.31370 -0.92516 :VZERX:v0,v0c,v0x -1.85364 -0.95621 -0.89742 v5,v5c,v5x -1.85364 -0.95621 -0.89742 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5252 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 180 LOCAL ORBITAL :E1_0001: E( 1)= -1.7875 E(BOTTOM)= -2.230 E(TOP)= -1.345 1 2 180 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6847 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 187 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3679 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 192 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 97 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6024 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 190 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6031 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 193 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4696016 -3.4692793 -3.4689836 -3.4686781 -1.7483841 :EIG00006: -1.7480574 -1.7436095 -1.7432847 -1.7341066 -1.7339400 :EIG00011: -1.7308589 -1.7292415 -1.7182404 -1.7156618 -1.7153767 :EIG00016: -1.7128622 -1.6527737 -1.6466250 -1.6450965 -1.6420477 :EIG00021: -0.7230807 -0.6789639 -0.6741007 -0.6599964 -0.6573041 :EIG00026: -0.6528650 -0.6375964 -0.6346181 -0.6218137 -0.6182285 :EIG00031: -0.6048819 -0.6035036 -0.4587002 -0.4571276 -0.4541472 :EIG00036: -0.4508474 -0.4392899 -0.4323048 -0.4302465 -0.4278567 :EIG00041: -0.4253830 -0.3980585 -0.3787775 -0.3766534 0.2629291 :EIG00046: 0.2638433 0.2752193 0.2878950 0.3226452 0.3240434 :EIG00051: 0.3269370 0.3513374 0.3531185 0.3569434 0.3613483 :EIG00056: 0.3639717 0.3746236 0.3795149 0.3854959 0.3903315 :EIG00061: 0.3949216 0.3981494 0.4060399 0.4253560 0.4459569 :EIG00066: 0.4502457 0.4534781 0.4665156 0.4712955 0.4740962 :EIG00071: 0.4909133 0.5029871 0.5072846 0.5102476 0.5157951 :EIG00076: 0.5201224 0.5319246 0.5421668 0.5466874 0.5504338 :EIG00081: 0.7719426 0.7754785 0.7815016 0.7980572 0.8557407 :EIG00086: 0.8656841 0.8792960 0.8840293 0.8907924 0.8924910 :EIG00091: 0.8952975 0.8960597 0.9011365 0.9028525 0.9046309 :EIG00096: 0.9105107 0.9123628 0.9150284 0.9173767 0.9202067 :EIG00101: 0.9204020 0.9224457 0.9236345 0.9254718 0.9259863 :EIG00106: 0.9293581 0.9317091 0.9318513 0.9337869 0.9348107 :EIG00111: 0.9353413 0.9365871 0.9378260 0.9407778 0.9415382 :EIG00116: 0.9425147 0.9440644 0.9463696 0.9486466 0.9563427 :EIG00121: 0.9572705 0.9703459 0.9790227 0.9808611 0.9877035 :EIG00126: 0.9973599 0.9979801 1.0031884 1.0153731 1.0239269 :EIG00131: 1.0614519 1.0706275 1.0827946 1.0842722 1.0886749 :EIG00136: 1.0958269 1.1120895 1.1205821 1.1397282 1.1681426 :EIG00141: 1.1739538 1.1861367 1.1871758 1.1907254 1.1983967 :EIG00146: 1.2022277 1.2132841 1.2177391 1.2201541 1.3605215 :EIG00151: 1.4329821 1.4345349 1.4929033 1.5250526 1.5646606 :EIG00156: 1.6577741 1.6631877 1.6922812 1.6976545 1.6987198 :EIG00161: 1.7073737 1.7125298 1.7271783 1.7559692 1.7776162 :EIG00166: 1.7823633 1.7872266 1.7908917 1.8018409 1.8269087 :EIG00171: 1.8410125 1.8624148 1.8734330 1.8864360 1.9158164 :EIG00176: 1.9334928 1.9499763 1.9565522 1.9665164 1.9916182 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.540285 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4780 0.0375 1.9805 1.9821 1.9829 0.2470 0.2751 0.4802 0.2888 0.1868 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4380 5.7787 -1.7144 0.0502 -0.5980 0.0056 -0.5886 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: 0.0852 0.3546 0.1668 0.3700 1.4278 0.6207 0.0319 0.3994 QXX QXY QYY QZZ UP TO R :VZZ001: -1.58142 1.80406 -1.20357 2.78499 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691929 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3683 0.1681 1.7425 1.7390 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6390 4.9430 -0.4499 0.0142 -0.6061 0.0048 -0.6015 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: 0.0457 0.4496 0.2775 0.4551 0.3541 0.4339 0.1634 0.4654 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49714 -9.60362 1.72297 1.77417 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.733088 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0054 0.0171 0.0041 1.3397 1.3296 1.3361 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6240 0.0428 -0.8103 0.0065 -1.2712 0.0018 -1.5268 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: 0.0141 0.3955 3.9627 0.4084 0.0106 0.6069 0.0023 0.5778 QXX QXY QYY QZZ UP TO R :VZZ003: -0.57841 0.08979 0.00547 0.57295 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729326 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0039 0.0158 0.0039 1.3362 1.3358 1.3319 0.0030 0.0026 0.0029 0.0041 0.0033 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: 1.6903 -0.6252 0.0398 -0.8228 0.0061 -1.2964 0.0017 -1.5549 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: 0.0142 0.3916 3.9641 0.4094 0.0097 0.5937 0.0021 0.5616 QXX QXY QYY QZZ UP TO R :VZZ004: 0.04658 -0.44134 -0.42914 0.38255 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.062050 :SUM : SUM OF EIGENVALUES = -75.073325175 :XSUM : SUM OF EIGENVALUES = -107.169817650 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24284562012 Phidc= 5.37662785387 Eimp-TrlogGimp= 2.38903449547 Tr(Sigma*G)/2-Phidc= -4.13378223374 = 8.73929599395 sum_i Sigma_oo(i)*n(i)/2= 4.45229125166 *n/2= 4.69879422643 :EORB -1.21530966746 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638080437 Ry :2S 001: 2S -38.326999933 Ry :2PP001: 2P* -31.795363357 Ry :2P 001: 2P -31.371293384 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 8.947010542 1.323318481 -8.848605870 0.000000000 :1S 002: 1S -2844.609216160 Ry :2S 002: 2S -451.594052789 Ry :2PP002: 2P* -425.808313477 Ry :2P 002: 2P -395.442982410 Ry :3S 002: 3S -95.598353549 Ry :3PP002: 3P* -84.732417237 Ry :3P 002: 3P -78.813901912 Ry :3DD002: 3D* -59.792197935 Ry :3D 002: 3D -58.526027705 Ry :4S 002: 4S -18.303490508 Ry :4PP002: 4P* -14.306644460 Ry :4P 002: 4P -13.048831169 Ry :4DD002: 4D* -6.500308778 Ry :4D 002: 4D -6.282171475 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.053597020 11.491615769 24.491628748 0.000000000 :1S 003: 1S -36.453715199 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.578834326 5.879138746 7.600470585 -15.900995548 :1S 004: 1S -36.455987489 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838151 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.604118 0.000000 8473.913716 8571.517833 :RTO002: 2 491.076655 0.000000 537553.494493 538044.571148 :RTO003: 3 14.975386 0.000000 304.059961 319.035347 :RTO004: 4 14.968979 0.000000 304.061421 319.030401 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3663838 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5402851 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903103 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7330879 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293263 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05573 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3027023 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5421828 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903900 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7329414 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294051 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014923 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002864 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002183 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000846 :DIS : CHARGE DISTANCE ( 0.0014923 for atom 1 spin 1) 0.0004332 :BIG check (qbig,qrms,qtot) 0.497D-03 0.487D-03 0.433D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 9.355319188603285E-009 20 :PLANE: INTERSTITIAL TOTAL 55.59097 DISTAN 0.348D-02 % :CHARG: CLM CHARGE TOTAL 1.27510 DISTAN 0.208D-01 % :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.244D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 101 :INFO : Bounds 0.567D-01 0.200D+00 0.630D+00 0.567D-01 :DIRM : MEMORY 8/8 RESCALE 2.443 RED 5.390 PRED 0.882 NEXT 0.159 :INFO : DMIXM and Projections 0.567D-01 0.159D+00 :DIRP : |BROYD|= 0.200D-03 |PRATT|= 0.547D-03 ANGLE= 135.3 DEGREES :DIRB : |BROYD|= 0.518D-03 |PRATT|= 0.133D-02 ANGLE= 142.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3024958 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5421933 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903966 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7329552 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294155 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74181004 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 2.132 -1.927 -0.913 0.000 partial forces :FOR003: 3.ATOM 29.324 -28.614 -6.412 0.000 partial forces :FOR004: 4.ATOM 27.391 -11.114 -18.380 16.999 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.913 0.000 -1.927 partial forces :FCA003: 3.ATOM -6.412 0.000 -28.614 partial forces :FCA004: 4.ATOM -11.114 -18.380 16.999 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 -0.912786156 0.000000000 -1.926597522 partial forces :FGL003: 3.ATOM -6.411995874 0.000000000 -28.614102083 partial forces :FGL004: 4.ATOM -11.114372366 -18.379751252 16.998515575 partial forces ------- LaTiO3.scf0 -------- --------- :ITE124:124. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23814E+00 :EFG001: EFG = -3.16705 *10**21 V / m**2 V20 TOT/SRF= 2.43722 0.05862 V22 TOT/SRF= -0.26185 -0.01260 V22M TOT/SRF= 1.74029 0.02036 V21 TOT/SRF= -0.10881 0.00193 V21M TOT/SRF= -0.15039 -0.00914 -1.66899 1.74029 -0.10881 -3.16705 0.00000 0.00000 1.74029 -1.14528 -0.15039 0.00000 0.33893 0.00000 -0.10881 -0.15039 2.81426 0.00000 0.00000 2.82812 MAIN DIRECTIONS OF THE EFG 1.0000 0.8614 -0.0468 -0.8610 1.0000 -0.0583 -0.0035 0.0986 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 40.8 :ETA001: ASYMM. ETA = 0.78597 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25873E+00 :EFG002: EFG = -10.85905 *10**21 V / m**2 V20 TOT/SRF= 1.54214 0.00538 V22 TOT/SRF= -2.60175 -0.00738 V22M TOT/SRF= -9.62319 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49210 -9.62319 0.00000 -10.85905 0.00000 0.00000 -9.62319 1.71140 0.00000 0.00000 9.07834 0.00000 0.00000 0.00000 1.78071 0.00000 0.00000 1.78071 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7655 0.0000 0.7655 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67203 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71653E+00 :EFG003: EFG = 1.40802 *10**21 V / m**2 V20 TOT/SRF= 1.21938 0.64392 V22 TOT/SRF= -0.16131 0.10589 V22M TOT/SRF= 0.15556 0.06230 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86532 0.15556 0.00000 -0.92811 0.00000 0.00000 0.15556 -0.54270 0.00000 0.00000 -0.47991 0.00000 0.00000 0.00000 1.40802 0.00000 0.00000 1.40802 MAIN DIRECTIONS OF THE EFG 1.0000 0.4036 0.0000 -0.4036 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.0 :ETA003: ASYMM. ETA = 0.31832 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71717E+00 :EFG004: EFG = -1.50438 *10**21 V / m**2 V20 TOT/SRF= 0.50675 0.15806 V22 TOT/SRF= 0.56764 0.29668 V22M TOT/SRF= -0.37476 0.05900 V21 TOT/SRF= 0.90490 0.55276 V21M TOT/SRF= 0.76909 -0.02788 0.27507 -0.37476 0.90490 1.40979 0.00000 0.00000 -0.37476 -0.86021 0.76909 0.00000 0.09458 0.00000 0.90490 0.76909 0.58514 0.00000 0.00000 -1.50438 MAIN DIRECTIONS OF THE EFG 0.7251 1.0000 0.5101 0.2191 -0.8301 1.0000 1.0000 -0.5432 -0.5890 :ANG004: ANGLE WITH OLD X-AXIS = 57.1 :ETA004: ASYMM. ETA = 0.87426 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 8.419461176 -3.344974337 7.726478705 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.657843859 -40.150897983 -30.888873978 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.224128380 -17.001066500 -25.962736379 32.895620458 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1724140E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1724140E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086853E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086853E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9081066E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9081066E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8172336E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8172336E-03 :DEN : DENSITY INTEGRAL = -29861.91593238 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92202 -0.92202 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31369 -0.31369 :VZERO:v0,v0c,v0x -1.81620 -0.92202 -0.89418 v5,v5c,v5x -1.81620 -0.92202 -0.89418 :VZERY:v0,v0c,v0x -1.23885 -0.31369 -0.92516 v5,v5c,v5x -1.23885 -0.31369 -0.92516 :VZERX:v0,v0c,v0x -1.85363 -0.95621 -0.89742 v5,v5c,v5x -1.85363 -0.95621 -0.89742 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5252 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 177 LOCAL ORBITAL :E1_0001: E( 1)= -1.7875 E(BOTTOM)= -2.230 E(TOP)= -1.345 1 2 179 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6847 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 185 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3679 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 193 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 104 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6024 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 192 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6031 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 189 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4695980 -3.4692757 -3.4689799 -3.4686745 -1.7483835 :EIG00006: -1.7480568 -1.7436091 -1.7432842 -1.7341042 -1.7339348 :EIG00011: -1.7308517 -1.7292367 -1.7182363 -1.7156599 -1.7153699 :EIG00016: -1.7128578 -1.6527742 -1.6466254 -1.6450969 -1.6420481 :EIG00021: -0.7230780 -0.6789612 -0.6740984 -0.6599940 -0.6573020 :EIG00026: -0.6528625 -0.6375930 -0.6346148 -0.6218105 -0.6182259 :EIG00031: -0.6048779 -0.6035007 -0.4587003 -0.4571279 -0.4541479 :EIG00036: -0.4508482 -0.4392904 -0.4323052 -0.4302467 -0.4278572 :EIG00041: -0.4253834 -0.3980580 -0.3787769 -0.3766529 0.2629313 :EIG00046: 0.2638457 0.2752217 0.2878952 0.3226495 0.3240440 :EIG00051: 0.3269406 0.3513396 0.3531208 0.3569460 0.3613514 :EIG00056: 0.3639738 0.3746257 0.3795170 0.3854986 0.3903338 :EIG00061: 0.3949231 0.3981526 0.4060422 0.4253580 0.4459593 :EIG00066: 0.4502470 0.4534807 0.4665187 0.4712973 0.4740991 :EIG00071: 0.4909160 0.5029900 0.5072873 0.5102512 0.5157989 :EIG00076: 0.5201261 0.5319281 0.5421703 0.5466901 0.5504373 :EIG00081: 0.7719442 0.7754790 0.7815058 0.7980612 0.8557414 :EIG00086: 0.8656882 0.8792978 0.8840295 0.8907922 0.8924925 :EIG00091: 0.8952977 0.8960613 0.9011372 0.9028549 0.9046315 :EIG00096: 0.9105113 0.9123631 0.9150285 0.9173768 0.9202070 :EIG00101: 0.9204023 0.9224460 0.9236348 0.9254715 0.9259869 :EIG00106: 0.9293586 0.9317097 0.9318521 0.9337890 0.9348112 :EIG00111: 0.9353420 0.9365876 0.9378267 0.9407785 0.9415388 :EIG00116: 0.9425154 0.9440649 0.9463702 0.9486484 0.9563456 :EIG00121: 0.9572715 0.9703472 0.9790246 0.9808649 0.9877048 :EIG00126: 0.9973618 0.9979802 1.0031888 1.0153725 1.0239262 :EIG00131: 1.0614522 1.0706275 1.0827939 1.0842722 1.0886736 :EIG00136: 1.0958266 1.1120908 1.1205825 1.1397293 1.1681422 :EIG00141: 1.1739530 1.1861410 1.1871775 1.1907320 1.1983979 :EIG00146: 1.2022281 1.2132843 1.2177397 1.2201541 1.3605226 :EIG00151: 1.4329821 1.4345356 1.4929037 1.5250533 1.5646613 :EIG00156: 1.6577742 1.6631888 1.6922822 1.6976551 1.6987207 :EIG00161: 1.7073746 1.7125304 1.7271777 1.7559708 1.7776189 :EIG00166: 1.7823634 1.7872275 1.7908928 1.8018421 1.8269090 :EIG00171: 1.8410147 1.8624151 1.8734333 1.8864361 1.9158171 :EIG00176: 1.9334931 1.9499762 1.9565525 1.9665160 1.9916194 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.540216 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9454 1.4780 0.0375 1.9805 1.9820 1.9829 0.2470 0.2751 0.4802 0.2888 0.1868 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4380 5.7787 -1.7144 0.0502 -0.5980 0.0056 -0.5886 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: 0.0852 0.3546 0.1668 0.3700 1.4278 0.6207 0.0319 0.3994 QXX QXY QYY QZZ UP TO R :VZZ001: -1.58067 1.80429 -1.20386 2.78453 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691946 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2206 0.3684 0.1681 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6390 4.9430 -0.4499 0.0142 -0.6061 0.0048 -0.6015 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: 0.0457 0.4496 0.2775 0.4551 0.3541 0.4339 0.1634 0.4654 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49691 -9.60369 1.72289 1.77402 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.733065 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0054 0.0171 0.0041 1.3397 1.3296 1.3361 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6240 0.0428 -0.8103 0.0065 -1.2712 0.0018 -1.5268 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: 0.0141 0.3955 3.9627 0.4084 0.0106 0.6069 0.0023 0.5778 QXX QXY QYY QZZ UP TO R :VZZ003: -0.57841 0.08980 0.00554 0.57288 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729333 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0039 0.0158 0.0039 1.3362 1.3358 1.3319 0.0030 0.0026 0.0029 0.0041 0.0033 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: 1.6903 -0.6252 0.0398 -0.8228 0.0061 -1.2964 0.0017 -1.5548 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: 0.0142 0.3916 3.9641 0.4094 0.0097 0.5937 0.0021 0.5615 QXX QXY QYY QZZ UP TO R :VZZ004: 0.04659 -0.44134 -0.42904 0.38246 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.062007 :SUM : SUM OF EIGENVALUES = -75.073000035 :XSUM : SUM OF EIGENVALUES = -107.169262562 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24284562012 Phidc= 5.37662785387 Eimp-TrlogGimp= 2.38903449547 Tr(Sigma*G)/2-Phidc= -4.13378223374 = 8.73929599395 sum_i Sigma_oo(i)*n(i)/2= 4.45229125166 *n/2= 4.69879422643 :EORB -1.21530966746 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638080265 Ry :2S 001: 2S -38.326996318 Ry :2PP001: 2P* -31.795360165 Ry :2P 001: 2P -31.371290164 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 8.776162226 1.402063169 -8.663442866 0.000000000 :1S 002: 1S -2844.609217629 Ry :2S 002: 2S -451.594053458 Ry :2PP002: 2P* -425.808314331 Ry :2P 002: 2P -395.442983198 Ry :3S 002: 3S -95.598352662 Ry :3PP002: 3P* -84.732416413 Ry :3P 002: 3P -78.813901039 Ry :3DD002: 3D* -59.792197239 Ry :3D 002: 3D -58.526026986 Ry :4S 002: 4S -18.303489607 Ry :4PP002: 4P* -14.306643575 Ry :4P 002: 4P -13.048830299 Ry :4DD002: 4D* -6.500307963 Ry :4D 002: 4D -6.282170667 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.057759820 11.512281430 24.486521655 0.000000000 :1S 003: 1S -36.453706104 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.587367062 5.883905183 7.603287672 -15.907856256 :1S 004: 1S -36.455978417 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838150 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.604185 0.000000 8473.913759 8571.517944 :RTO002: 2 491.077268 0.000000 537553.494730 538044.571997 :RTO003: 3 14.975239 0.000000 304.059957 319.035197 :RTO004: 4 14.969156 0.000000 304.061418 319.030574 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3664786 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5402158 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903274 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7330654 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293331 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05558 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3024958 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5421933 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903966 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7329552 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294155 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015652 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002966 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001789 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000962 :DIS : CHARGE DISTANCE ( 0.0015652 for atom 1 spin 1) 0.0004466 :BIG check (qbig,qrms,qtot) 0.522D-03 0.509D-03 0.447D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 9.776825151218995E-009 20 :PLANE: INTERSTITIAL TOTAL 55.59091 DISTAN 0.356D-02 % :CHARG: CLM CHARGE TOTAL 1.27511 DISTAN 0.215D-01 % :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.243D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 102 :INFO : Bounds 0.550D-01 0.200D+00 0.797D+00 0.550D-01 :DIRM : MEMORY 8/8 RESCALE 2.427 RED 1.030 PRED 0.159 NEXT 0.125 :INFO : DMIXM and Projections 0.550D-01 0.125D+00 :DIRP : |BROYD|= 0.662D-03 |PRATT|= 0.540D-03 ANGLE= 49.3 DEGREES :DIRB : |BROYD|= 0.171D-02 |PRATT|= 0.133D-02 ANGLE= 43.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3030289 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5421810 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903665 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7329205 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293874 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74184307 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 2.157 -1.943 -0.937 0.000 partial forces :FOR003: 3.ATOM 29.346 -28.639 -6.402 0.000 partial forces :FOR004: 4.ATOM 27.372 -11.117 -18.359 16.988 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.937 0.000 -1.943 partial forces :FCA003: 3.ATOM -6.402 0.000 -28.639 partial forces :FCA004: 4.ATOM -11.117 -18.359 16.988 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 -0.936964161 0.000000000 -1.942911168 partial forces :FGL003: 3.ATOM -6.402352323 0.000000000 -28.638616553 partial forces :FGL004: 4.ATOM -11.117161317 -18.359448707 16.987764202 partial forces ------- LaTiO3.scf0 -------- --------- :ITE125:125. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23815E+00 :EFG001: EFG = -3.16890 *10**21 V / m**2 V20 TOT/SRF= 2.43710 0.05859 V22 TOT/SRF= -0.25855 -0.01250 V22M TOT/SRF= 1.74270 0.02040 V21 TOT/SRF= -0.10650 0.00199 V21M TOT/SRF= -0.15334 -0.00919 -1.66561 1.74270 -0.10650 -3.16890 0.00000 0.00000 1.74270 -1.14851 -0.15334 0.00000 0.34078 0.00000 -0.10650 -0.15334 2.81412 0.00000 0.00000 2.82812 MAIN DIRECTIONS OF THE EFG 1.0000 0.8633 -0.0466 -0.8629 1.0000 -0.0590 -0.0043 0.0992 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 40.8 :ETA001: ASYMM. ETA = 0.78492 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25873E+00 :EFG002: EFG = -10.85801 *10**21 V / m**2 V20 TOT/SRF= 1.54171 0.00539 V22 TOT/SRF= -2.60310 -0.00737 V22M TOT/SRF= -9.62200 -0.03060 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49321 -9.62200 0.00000 -10.85801 0.00000 0.00000 -9.62200 1.71299 0.00000 0.00000 9.07779 0.00000 0.00000 0.00000 1.78022 0.00000 0.00000 1.78022 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7654 0.0000 0.7654 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67209 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71654E+00 :EFG003: EFG = 1.40521 *10**21 V / m**2 V20 TOT/SRF= 1.21695 0.64388 V22 TOT/SRF= -0.16292 0.10587 V22M TOT/SRF= 0.15616 0.06231 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86553 0.15616 0.00000 -0.92828 0.00000 0.00000 0.15616 -0.53968 0.00000 0.00000 -0.47693 0.00000 0.00000 0.00000 1.40521 0.00000 0.00000 1.40521 MAIN DIRECTIONS OF THE EFG 1.0000 0.4018 0.0000 -0.4018 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 21.9 :ETA003: ASYMM. ETA = 0.32120 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71717E+00 :EFG004: EFG = -1.50330 *10**21 V / m**2 V20 TOT/SRF= 0.50660 0.15807 V22 TOT/SRF= 0.56682 0.29669 V22M TOT/SRF= -0.37466 0.05899 V21 TOT/SRF= 0.90286 0.55276 V21M TOT/SRF= 0.76931 -0.02788 0.27434 -0.37466 0.90286 1.40767 0.00000 0.00000 -0.37466 -0.85930 0.76931 0.00000 0.09563 0.00000 0.90286 0.76931 0.58497 0.00000 0.00000 -1.50330 MAIN DIRECTIONS OF THE EFG 0.7240 1.0000 0.5098 0.2197 -0.8289 1.0000 1.0000 -0.5419 -0.5888 :ANG004: ANGLE WITH OLD X-AXIS = 57.2 :ETA004: ASYMM. ETA = 0.87277 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 9.309952786 -3.099824027 8.778742044 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.527615988 -39.958724770 -30.924752096 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.280901081 -16.964588606 -26.047600022 32.925450175 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1723971E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1723971E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086861E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086861E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9085287E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9085287E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8174703E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8174703E-03 :DEN : DENSITY INTEGRAL = -29861.91452643 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92203 -0.92203 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31370 -0.31370 :VZERO:v0,v0c,v0x -1.81621 -0.92203 -0.89418 v5,v5c,v5x -1.81621 -0.92203 -0.89418 :VZERY:v0,v0c,v0x -1.23886 -0.31370 -0.92516 v5,v5c,v5x -1.23886 -0.31370 -0.92516 :VZERX:v0,v0c,v0x -1.85364 -0.95621 -0.89743 v5,v5c,v5x -1.85364 -0.95621 -0.89743 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5252 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 175 LOCAL ORBITAL :E1_0001: E( 1)= -1.7875 E(BOTTOM)= -2.230 E(TOP)= -1.345 1 2 177 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6847 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 185 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3679 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 194 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 103 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6024 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 192 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6032 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 189 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4695888 -3.4692665 -3.4689708 -3.4686653 -1.7483687 :EIG00006: -1.7480418 -1.7435935 -1.7432690 -1.7340927 -1.7339314 :EIG00011: -1.7308544 -1.7292322 -1.7182289 -1.7156457 -1.7153709 :EIG00016: -1.7128510 -1.6527793 -1.6466298 -1.6451022 -1.6420533 :EIG00021: -0.7230881 -0.6789700 -0.6741061 -0.6600018 -0.6573085 :EIG00026: -0.6528705 -0.6376050 -0.6346254 -0.6218206 -0.6182330 :EIG00031: -0.6048903 -0.6035082 -0.4587054 -0.4571317 -0.4541511 :EIG00036: -0.4508509 -0.4392949 -0.4323099 -0.4302517 -0.4278611 :EIG00041: -0.4253869 -0.3980634 -0.3787835 -0.3766595 0.2629253 :EIG00046: 0.2638377 0.2752152 0.2878973 0.3226389 0.3240457 :EIG00051: 0.3269321 0.3513325 0.3531131 0.3569373 0.3613421 :EIG00056: 0.3639678 0.3746204 0.3795117 0.3854903 0.3903269 :EIG00061: 0.3949193 0.3981434 0.4060340 0.4253541 0.4459532 :EIG00066: 0.4502452 0.4534736 0.4665094 0.4712933 0.4740898 :EIG00071: 0.4909082 0.5029811 0.5072793 0.5102392 0.5157865 :EIG00076: 0.5201137 0.5319170 0.5421597 0.5466821 0.5504259 :EIG00081: 0.7719487 0.7754870 0.7815035 0.7980610 0.8557480 :EIG00086: 0.8656846 0.8792974 0.8840364 0.8907905 0.8924918 :EIG00091: 0.8952987 0.8960572 0.9011320 0.9028495 0.9046246 :EIG00096: 0.9105047 0.9123587 0.9150234 0.9173711 0.9202005 :EIG00101: 0.9203955 0.9224396 0.9236286 0.9254723 0.9259803 :EIG00106: 0.9293523 0.9317028 0.9318444 0.9337812 0.9348043 :EIG00111: 0.9353356 0.9365839 0.9378189 0.9407724 0.9415331 :EIG00116: 0.9425096 0.9440594 0.9463648 0.9486466 0.9563419 :EIG00121: 0.9572664 0.9703456 0.9790236 0.9808622 0.9877108 :EIG00126: 0.9973600 0.9979798 1.0031891 1.0153820 1.0239255 :EIG00131: 1.0614492 1.0706242 1.0827924 1.0842825 1.0886771 :EIG00136: 1.0958260 1.1120875 1.1205831 1.1397268 1.1681393 :EIG00141: 1.1739506 1.1861346 1.1871715 1.1907223 1.1983987 :EIG00146: 1.2022324 1.2132809 1.2177347 1.2201501 1.3605176 :EIG00151: 1.4329799 1.4345309 1.4929006 1.5250495 1.5646576 :EIG00156: 1.6577723 1.6631832 1.6922794 1.6976533 1.6987180 :EIG00161: 1.7073719 1.7125286 1.7271773 1.7559663 1.7776109 :EIG00166: 1.7823606 1.7872248 1.7908898 1.8018390 1.8269070 :EIG00171: 1.8410093 1.8624151 1.8734330 1.8864355 1.9158147 :EIG00176: 1.9334914 1.9499774 1.9565513 1.9665160 1.9916158 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.540181 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9454 1.4779 0.0375 1.9805 1.9820 1.9829 0.2470 0.2751 0.4802 0.2887 0.1868 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4380 5.7787 -1.7144 0.0502 -0.5980 0.0056 -0.5886 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: 0.0852 0.3546 0.1668 0.3700 1.4277 0.6207 0.0319 0.3994 QXX QXY QYY QZZ UP TO R :VZZ001: -1.58267 1.80344 -1.20294 2.78561 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691847 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3683 0.1681 1.7425 1.7390 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6390 4.9430 -0.4499 0.0142 -0.6061 0.0048 -0.6015 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: 0.0457 0.4496 0.2775 0.4551 0.3541 0.4339 0.1634 0.4655 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49785 -9.60345 1.72315 1.77471 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.733084 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0055 0.0171 0.0041 1.3397 1.3296 1.3361 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6240 0.0428 -0.8103 0.0065 -1.2712 0.0018 -1.5268 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: 0.0141 0.3955 3.9627 0.4084 0.0106 0.6069 0.0023 0.5778 QXX QXY QYY QZZ UP TO R :VZZ003: -0.57824 0.08979 0.00558 0.57266 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729360 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0039 0.0158 0.0039 1.3362 1.3358 1.3319 0.0030 0.0026 0.0029 0.0041 0.0033 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: 1.6903 -0.6252 0.0398 -0.8228 0.0061 -1.2964 0.0017 -1.5549 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: 0.0142 0.3916 3.9641 0.4094 0.0097 0.5937 0.0021 0.5615 QXX QXY QYY QZZ UP TO R :VZZ004: 0.04648 -0.44135 -0.42915 0.38267 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.061960 :SUM : SUM OF EIGENVALUES = -75.073636961 :XSUM : SUM OF EIGENVALUES = -107.170366739 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24284562012 Phidc= 5.37662785387 Eimp-TrlogGimp= 2.38903449547 Tr(Sigma*G)/2-Phidc= -4.13378223374 = 8.73929599395 sum_i Sigma_oo(i)*n(i)/2= 4.45229125166 *n/2= 4.69879422643 :EORB -1.21530966746 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638044977 Ry :2S 001: 2S -38.326975622 Ry :2PP001: 2P* -31.795337630 Ry :2P 001: 2P -31.371267751 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 9.684528374 1.216753446 -9.607788553 0.000000000 :1S 002: 1S -2844.609217842 Ry :2S 002: 2S -451.594055194 Ry :2PP002: 2P* -425.808315622 Ry :2P 002: 2P -395.442984646 Ry :3S 002: 3S -95.598359099 Ry :3PP002: 3P* -84.732422660 Ry :3P 002: 3P -78.813907453 Ry :3DD002: 3D* -59.792203045 Ry :3D 002: 3D -58.526032864 Ry :4S 002: 4S -18.303497409 Ry :4PP002: 4P* -14.306651478 Ry :4P 002: 4P -13.048838322 Ry :4DD002: 4D* -6.500316132 Ry :4D 002: 4D -6.282178864 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.035952468 11.443164542 24.494830294 0.000000000 :1S 003: 1S -36.453730150 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.569898402 5.865594524 7.602833667 -15.894428199 :1S 004: 1S -36.456012005 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838151 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.604077 0.000000 8473.913578 8571.517655 :RTO002: 2 491.070464 0.000000 537553.493770 538044.564234 :RTO003: 3 14.975198 0.000000 304.059970 319.035168 :RTO004: 4 14.969076 0.000000 304.061441 319.030517 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3662010 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5401810 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902284 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7330843 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293598 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05505 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3030289 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5421810 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903665 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7329205 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293874 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015905 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002607 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002368 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000857 :DIS : CHARGE DISTANCE ( 0.0015905 for atom 1 spin 1) 0.0004519 :BIG check (qbig,qrms,qtot) 0.530D-03 0.517D-03 0.452D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 9.520507628816266E-009 20 :PLANE: INTERSTITIAL TOTAL 55.59091 DISTAN 0.351D-02 % :CHARG: CLM CHARGE TOTAL 1.27510 DISTAN 0.205D-01 % :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.241D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 103 :INFO : Bounds 0.573D-01 0.200D+00 0.984D+00 0.573D-01 :DIRM : MEMORY 8/8 RESCALE 2.408 RED 0.960 PRED 0.125 NEXT 0.102 :INFO : DMIXM and Projections 0.573D-01 0.102D+00 :DIRP : |BROYD|= 0.729D-03 |PRATT|= 0.551D-03 ANGLE= 95.6 DEGREES :DIRB : |BROYD|= 0.186D-02 |PRATT|= 0.133D-02 ANGLE= 107.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3039975 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5421271 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903010 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7328818 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293454 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74188566 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 2.057 -1.883 -0.829 0.000 partial forces :FOR003: 3.ATOM 29.232 -28.516 -6.430 0.000 partial forces :FOR004: 4.ATOM 27.449 -11.099 -18.445 17.031 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.829 0.000 -1.883 partial forces :FCA003: 3.ATOM -6.430 0.000 -28.516 partial forces :FCA004: 4.ATOM -11.099 -18.445 17.031 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 -0.829046509 0.000000000 -1.883070581 partial forces :FGL003: 3.ATOM -6.429921802 0.000000000 -28.515560228 partial forces :FGL004: 4.ATOM -11.098994082 -18.444766355 17.031021976 partial forces ------- LaTiO3.scf0 -------- --------- :ITE126:126. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23816E+00 :EFG001: EFG = -3.17402 *10**21 V / m**2 V20 TOT/SRF= 2.44398 0.05873 V22 TOT/SRF= -0.26488 -0.01265 V22M TOT/SRF= 1.74293 0.02038 V21 TOT/SRF= -0.10824 0.00194 V21M TOT/SRF= -0.14941 -0.00907 -1.67591 1.74293 -0.10824 -3.17402 0.00000 0.00000 1.74293 -1.14616 -0.14941 0.00000 0.33830 0.00000 -0.10824 -0.14941 2.82207 0.00000 0.00000 2.83572 MAIN DIRECTIONS OF THE EFG 1.0000 0.8601 -0.0463 -0.8597 1.0000 -0.0578 -0.0034 0.0976 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 40.7 :ETA001: ASYMM. ETA = 0.78683 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25874E+00 :EFG002: EFG = -10.85538 *10**21 V / m**2 V20 TOT/SRF= 1.53981 0.00538 V22 TOT/SRF= -2.60461 -0.00733 V22M TOT/SRF= -9.62001 -0.03060 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49362 -9.62001 0.00000 -10.85538 0.00000 0.00000 -9.62001 1.71560 0.00000 0.00000 9.07736 0.00000 0.00000 0.00000 1.77802 0.00000 0.00000 1.77802 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7653 0.0000 0.7653 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67242 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71653E+00 :EFG003: EFG = 1.40284 *10**21 V / m**2 V20 TOT/SRF= 1.21489 0.64395 V22 TOT/SRF= -0.16391 0.10590 V22M TOT/SRF= 0.15622 0.06231 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86533 0.15622 0.00000 -0.92785 0.00000 0.00000 0.15622 -0.53751 0.00000 0.00000 -0.47499 0.00000 0.00000 0.00000 1.40284 0.00000 0.00000 1.40284 MAIN DIRECTIONS OF THE EFG 1.0000 0.4002 0.0000 -0.4002 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 21.8 :ETA003: ASYMM. ETA = 0.32282 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71718E+00 :EFG004: EFG = -1.50243 *10**21 V / m**2 V20 TOT/SRF= 0.50609 0.15799 V22 TOT/SRF= 0.56536 0.29672 V22M TOT/SRF= -0.37496 0.05898 V21 TOT/SRF= 0.90147 0.55277 V21M TOT/SRF= 0.76963 -0.02788 0.27317 -0.37496 0.90147 1.40571 0.00000 0.00000 -0.37496 -0.85755 0.76963 0.00000 0.09672 0.00000 0.90147 0.76963 0.58438 0.00000 0.00000 -1.50243 MAIN DIRECTIONS OF THE EFG 0.7230 1.0000 0.5103 0.2203 -0.8288 1.0000 1.0000 -0.5405 -0.5893 :ANG004: ANGLE WITH OLD X-AXIS = 57.2 :ETA004: ASYMM. ETA = 0.87125 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.960692119 -2.959698326 10.553528204 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.323870002 -39.667487409 -30.967439911 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.391842517 -16.908743327 -26.188595164 32.995018556 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1723838E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1723838E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086959E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086959E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9087066E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9087066E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8178771E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8178771E-03 :DEN : DENSITY INTEGRAL = -29861.91247023 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92202 -0.92202 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31370 -0.31370 :VZERO:v0,v0c,v0x -1.81623 -0.92202 -0.89420 v5,v5c,v5x -1.81623 -0.92202 -0.89420 :VZERY:v0,v0c,v0x -1.23887 -0.31370 -0.92517 v5,v5c,v5x -1.23887 -0.31370 -0.92517 :VZERX:v0,v0c,v0x -1.85368 -0.95624 -0.89744 v5,v5c,v5x -1.85368 -0.95624 -0.89744 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5252 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 178 LOCAL ORBITAL :E1_0001: E( 1)= -1.7875 E(BOTTOM)= -2.230 E(TOP)= -1.345 1 2 177 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6847 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 182 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3679 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 198 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 104 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6024 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 193 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6032 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 190 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4695894 -3.4692671 -3.4689714 -3.4686659 -1.7483902 :EIG00006: -1.7480636 -1.7436169 -1.7432915 -1.7340961 -1.7339236 :EIG00011: -1.7308385 -1.7292264 -1.7182126 -1.7156383 -1.7153445 :EIG00016: -1.7128335 -1.6527840 -1.6466347 -1.6451070 -1.6420582 :EIG00021: -0.7230858 -0.6789760 -0.6741152 -0.6600086 -0.6573235 :EIG00026: -0.6528764 -0.6376035 -0.6346277 -0.6218247 -0.6182478 :EIG00031: -0.6048904 -0.6035197 -0.4587053 -0.4571322 -0.4541526 :EIG00036: -0.4508505 -0.4392956 -0.4323152 -0.4302559 -0.4278665 :EIG00041: -0.4253897 -0.3980631 -0.3787878 -0.3766632 0.2629224 :EIG00046: 0.2638419 0.2752174 0.2878783 0.3226466 0.3240317 :EIG00051: 0.3269364 0.3513301 0.3531115 0.3569375 0.3613486 :EIG00056: 0.3639658 0.3746155 0.3795091 0.3854931 0.3903239 :EIG00061: 0.3949083 0.3981446 0.4060311 0.4253407 0.4459429 :EIG00066: 0.4502276 0.4534646 0.4665048 0.4712772 0.4740869 :EIG00071: 0.4909002 0.5029748 0.5072711 0.5102400 0.5157880 :EIG00076: 0.5201157 0.5319148 0.5421570 0.5466716 0.5504184 :EIG00081: 0.7719486 0.7754774 0.7815121 0.7980686 0.8557368 :EIG00086: 0.8656957 0.8792995 0.8840248 0.8907921 0.8924847 :EIG00091: 0.8952894 0.8960537 0.9011265 0.9028519 0.9046169 :EIG00096: 0.9104973 0.9123473 0.9150186 0.9173651 0.9201937 :EIG00101: 0.9203866 0.9224305 0.9236184 0.9254600 0.9259724 :EIG00106: 0.9293428 0.9316940 0.9318356 0.9337775 0.9347951 :EIG00111: 0.9353281 0.9365727 0.9378093 0.9407645 0.9415248 :EIG00116: 0.9425027 0.9440547 0.9463564 0.9486456 0.9563498 :EIG00121: 0.9572638 0.9703439 0.9790235 0.9808657 0.9877047 :EIG00126: 0.9973605 0.9979812 1.0031859 1.0153719 1.0239274 :EIG00131: 1.0614515 1.0706239 1.0827931 1.0842707 1.0886725 :EIG00136: 1.0958252 1.1120897 1.1205863 1.1397312 1.1681408 :EIG00141: 1.1739514 1.1861378 1.1871705 1.1907320 1.1983954 :EIG00146: 1.2022236 1.2132815 1.2177357 1.2201497 1.3605178 :EIG00151: 1.4329843 1.4345292 1.4929036 1.5250498 1.5646610 :EIG00156: 1.6577737 1.6631906 1.6922825 1.6976541 1.6987192 :EIG00161: 1.7073724 1.7125350 1.7271774 1.7559671 1.7776039 :EIG00166: 1.7823543 1.7872185 1.7908944 1.8018320 1.8268990 :EIG00171: 1.8410187 1.8624200 1.8734364 1.8864334 1.9158151 :EIG00176: 1.9334914 1.9499883 1.9565533 1.9665233 1.9916223 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.540134 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9454 1.4779 0.0375 1.9805 1.9820 1.9829 0.2470 0.2751 0.4801 0.2887 0.1868 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4380 5.7786 -1.7144 0.0502 -0.5980 0.0056 -0.5886 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: 0.0852 0.3546 0.1668 0.3700 1.4277 0.6207 0.0319 0.3994 QXX QXY QYY QZZ UP TO R :VZZ001: -1.57991 1.80388 -1.20360 2.78352 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691914 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3683 0.1681 1.7425 1.7390 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6390 4.9430 -0.4499 0.0142 -0.6061 0.0048 -0.6015 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: 0.0457 0.4496 0.2775 0.4551 0.3541 0.4339 0.1634 0.4654 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49825 -9.60279 1.72374 1.77452 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.733162 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0055 0.0171 0.0041 1.3397 1.3297 1.3362 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6240 0.0428 -0.8103 0.0065 -1.2712 0.0018 -1.5268 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: 0.0141 0.3955 3.9628 0.4084 0.0106 0.6069 0.0023 0.5778 QXX QXY QYY QZZ UP TO R :VZZ003: -0.57840 0.08979 0.00524 0.57316 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729391 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3362 1.3358 1.3319 0.0030 0.0026 0.0029 0.0041 0.0033 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: 1.6903 -0.6252 0.0398 -0.8228 0.0061 -1.2964 0.0017 -1.5549 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: 0.0142 0.3916 3.9642 0.4094 0.0097 0.5937 0.0021 0.5615 QXX QXY QYY QZZ UP TO R :VZZ004: 0.04659 -0.44128 -0.42913 0.38254 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.061909 :SUM : SUM OF EIGENVALUES = -75.074182755 :XSUM : SUM OF EIGENVALUES = -107.171151534 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24284562012 Phidc= 5.37662785387 Eimp-TrlogGimp= 2.38903449547 Tr(Sigma*G)/2-Phidc= -4.13378223374 = 8.73929599395 sum_i Sigma_oo(i)*n(i)/2= 4.45229125166 *n/2= 4.69879422643 :EORB -1.21530966746 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638005433 Ry :2S 001: 2S -38.326962115 Ry :2PP001: 2P* -31.795320965 Ry :2P 001: 2P -31.371251288 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.269397674 1.170195282 -11.208477458 0.000000000 :1S 002: 1S -2844.609220568 Ry :2S 002: 2S -451.594059150 Ry :2PP002: 2P* -425.808319118 Ry :2P 002: 2P -395.442988305 Ry :3S 002: 3S -95.598368797 Ry :3PP002: 3P* -84.732432137 Ry :3P 002: 3P -78.813917123 Ry :3DD002: 3D* -59.792211948 Ry :3D 002: 3D -58.526041853 Ry :4S 002: 4S -18.303508095 Ry :4PP002: 4P* -14.306662339 Ry :4P 002: 4P -13.048849364 Ry :4DD002: 4D* -6.500327399 Ry :4D 002: 4D -6.282190168 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.003346594 11.350450262 24.502000044 0.000000000 :1S 003: 1S -36.453774436 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.561079899 5.840296339 7.614183242 -15.888009291 :1S 004: 1S -36.456039944 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838152 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.604062 0.000000 8473.913274 8571.517337 :RTO002: 2 491.080124 0.000000 537553.492567 538044.572691 :RTO003: 3 14.975502 0.000000 304.059987 319.035488 :RTO004: 4 14.969223 0.000000 304.061476 319.030698 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3658365 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5401339 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902959 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7331616 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293905 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05533 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3039975 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5421271 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903010 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7328818 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293454 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016156 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001457 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003636 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001445 :DIS : CHARGE DISTANCE ( 0.0016156 for atom 1 spin 1) 0.0004828 :BIG check (qbig,qrms,qtot) 0.539D-03 0.530D-03 0.483D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 9.512508165757807E-009 20 :PLANE: INTERSTITIAL TOTAL 55.59159 DISTAN 0.351D-02 % :CHARG: CLM CHARGE TOTAL 1.27510 DISTAN 0.214D-01 % :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.239D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 104 :INFO : Bounds 0.552D-01 0.200D+00 0.114D+01 0.552D-01 :DIRM : MEMORY 8/8 RESCALE 2.394 RED 1.039 PRED 0.102 NEXT 0.088 :INFO : DMIXM and Projections 0.552D-01 0.878D-01 :DIRP : |BROYD|= 0.130D-03 |PRATT|= 0.527D-03 ANGLE= 104.2 DEGREES :DIRB : |BROYD|= 0.322D-03 |PRATT|= 0.132D-02 ANGLE= 84.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3040098 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5421230 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903146 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7328764 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293418 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74196232 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1.906 -1.790 -0.655 0.000 partial forces :FOR003: 3.ATOM 29.046 -28.317 -6.465 0.000 partial forces :FOR004: 4.ATOM 27.571 -11.068 -18.574 17.107 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.655 0.000 -1.790 partial forces :FCA003: 3.ATOM -6.465 0.000 -28.317 partial forces :FCA004: 4.ATOM -11.068 -18.574 17.107 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 -0.654949254 0.000000000 -1.789503044 partial forces :FGL003: 3.ATOM -6.465439867 0.000000000 -28.317037147 partial forces :FGL004: 4.ATOM -11.068446988 -18.574411922 17.107009265 partial forces ------- LaTiO3.scf0 -------- --------- :ITE127:127. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23816E+00 :EFG001: EFG = -3.17432 *10**21 V / m**2 V20 TOT/SRF= 2.44416 0.05872 V22 TOT/SRF= -0.26508 -0.01265 V22M TOT/SRF= 1.74310 0.02038 V21 TOT/SRF= -0.10800 0.00195 V21M TOT/SRF= -0.14952 -0.00908 -1.67622 1.74310 -0.10800 -3.17432 0.00000 0.00000 1.74310 -1.14606 -0.14952 0.00000 0.33840 0.00000 -0.10800 -0.14952 2.82228 0.00000 0.00000 2.83592 MAIN DIRECTIONS OF THE EFG 1.0000 0.8600 -0.0463 -0.8597 1.0000 -0.0578 -0.0034 0.0976 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 40.7 :ETA001: ASYMM. ETA = 0.78679 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25875E+00 :EFG002: EFG = -10.85477 *10**21 V / m**2 V20 TOT/SRF= 1.53981 0.00537 V22 TOT/SRF= -2.60482 -0.00734 V22M TOT/SRF= -9.61931 -0.03060 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49383 -9.61931 0.00000 -10.85477 0.00000 0.00000 -9.61931 1.71581 0.00000 0.00000 9.07675 0.00000 0.00000 0.00000 1.77802 0.00000 0.00000 1.77802 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7652 0.0000 0.7652 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67240 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71652E+00 :EFG003: EFG = 1.40122 *10**21 V / m**2 V20 TOT/SRF= 1.21349 0.64394 V22 TOT/SRF= -0.16411 0.10590 V22M TOT/SRF= 0.15629 0.06231 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86472 0.15629 0.00000 -0.92723 0.00000 0.00000 0.15629 -0.53650 0.00000 0.00000 -0.47399 0.00000 0.00000 0.00000 1.40122 0.00000 0.00000 1.40122 MAIN DIRECTIONS OF THE EFG 1.0000 0.4000 0.0000 -0.4000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 21.8 :ETA003: ASYMM. ETA = 0.32347 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71718E+00 :EFG004: EFG = -1.50170 *10**21 V / m**2 V20 TOT/SRF= 0.50582 0.15798 V22 TOT/SRF= 0.56471 0.29672 V22M TOT/SRF= -0.37495 0.05898 V21 TOT/SRF= 0.90026 0.55277 V21M TOT/SRF= 0.76974 -0.02788 0.27267 -0.37495 0.90026 1.40429 0.00000 0.00000 -0.37495 -0.85674 0.76974 0.00000 0.09741 0.00000 0.90026 0.76974 0.58407 0.00000 0.00000 -1.50170 MAIN DIRECTIONS OF THE EFG 0.7224 1.0000 0.5103 0.2206 -0.8284 1.0000 1.0000 -0.5397 -0.5893 :ANG004: ANGLE WITH OLD X-AXIS = 57.2 :ETA004: ASYMM. ETA = 0.87027 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.883659837 -3.181702376 10.408209329 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.358072787 -39.703218824 -30.977248261 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.371770803 -16.913818969 -26.159574703 32.987830559 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1723766E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1723766E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086921E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086921E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9088326E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9088326E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8180009E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8180009E-03 :DEN : DENSITY INTEGRAL = -29861.91648471 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92202 -0.92202 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31370 -0.31370 :VZERO:v0,v0c,v0x -1.81623 -0.92202 -0.89420 v5,v5c,v5x -1.81623 -0.92202 -0.89420 :VZERY:v0,v0c,v0x -1.23886 -0.31370 -0.92517 v5,v5c,v5x -1.23886 -0.31370 -0.92517 :VZERX:v0,v0c,v0x -1.85368 -0.95624 -0.89744 v5,v5c,v5x -1.85368 -0.95624 -0.89744 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5252 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 176 LOCAL ORBITAL :E1_0001: E( 1)= -1.7875 E(BOTTOM)= -2.230 E(TOP)= -1.345 1 2 178 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6847 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 187 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3679 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 191 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 99 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6024 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 195 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6032 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 191 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4695893 -3.4692669 -3.4689712 -3.4686657 -1.7483889 :EIG00006: -1.7480623 -1.7436154 -1.7432902 -1.7340965 -1.7339241 :EIG00011: -1.7308391 -1.7292269 -1.7182133 -1.7156389 -1.7153451 :EIG00016: -1.7128342 -1.6527780 -1.6466287 -1.6451008 -1.6420520 :EIG00021: -0.7230857 -0.6789767 -0.6741155 -0.6600089 -0.6573240 :EIG00026: -0.6528768 -0.6376037 -0.6346285 -0.6218253 -0.6182487 :EIG00031: -0.6048912 -0.6035212 -0.4587012 -0.4571283 -0.4541486 :EIG00036: -0.4508464 -0.4392907 -0.4323110 -0.4302515 -0.4278625 :EIG00041: -0.4253862 -0.3980598 -0.3787840 -0.3766593 0.2629217 :EIG00046: 0.2638412 0.2752169 0.2878777 0.3226466 0.3240314 :EIG00051: 0.3269365 0.3513294 0.3531110 0.3569371 0.3613479 :EIG00056: 0.3639648 0.3746145 0.3795079 0.3854924 0.3903229 :EIG00061: 0.3949076 0.3981439 0.4060305 0.4253390 0.4459415 :EIG00066: 0.4502267 0.4534634 0.4665036 0.4712758 0.4740859 :EIG00071: 0.4908990 0.5029738 0.5072699 0.5102397 0.5157880 :EIG00076: 0.5201154 0.5319140 0.5421565 0.5466709 0.5504180 :EIG00081: 0.7719482 0.7754765 0.7815110 0.7980678 0.8557371 :EIG00086: 0.8656966 0.8793011 0.8840262 0.8907969 0.8924884 :EIG00091: 0.8952942 0.8960593 0.9011331 0.9028560 0.9046253 :EIG00096: 0.9105050 0.9123549 0.9150271 0.9173743 0.9202025 :EIG00101: 0.9203962 0.9224395 0.9236271 0.9254665 0.9259817 :EIG00106: 0.9293513 0.9317026 0.9318444 0.9337848 0.9348041 :EIG00111: 0.9353368 0.9365804 0.9378186 0.9407724 0.9415329 :EIG00116: 0.9425111 0.9440634 0.9463647 0.9486505 0.9563526 :EIG00121: 0.9572693 0.9703477 0.9790249 0.9808666 0.9877051 :EIG00126: 0.9973619 0.9979835 1.0031872 1.0153727 1.0239293 :EIG00131: 1.0614520 1.0706253 1.0827946 1.0842708 1.0886748 :EIG00136: 1.0958267 1.1120908 1.1205877 1.1397325 1.1681432 :EIG00141: 1.1739538 1.1861387 1.1871723 1.1907325 1.1983964 :EIG00146: 1.2022244 1.2132836 1.2177378 1.2201520 1.3605186 :EIG00151: 1.4329843 1.4345301 1.4929035 1.5250495 1.5646609 :EIG00156: 1.6577740 1.6631918 1.6922822 1.6976535 1.6987186 :EIG00161: 1.7073714 1.7125345 1.7271778 1.7559655 1.7776029 :EIG00166: 1.7823544 1.7872182 1.7908930 1.8018310 1.8268991 :EIG00171: 1.8410175 1.8624187 1.8734353 1.8864328 1.9158151 :EIG00176: 1.9334918 1.9499859 1.9565527 1.9665222 1.9916218 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.540134 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9454 1.4779 0.0375 1.9805 1.9820 1.9829 0.2470 0.2751 0.4801 0.2887 0.1868 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4380 5.7786 -1.7144 0.0502 -0.5980 0.0056 -0.5886 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: 0.0852 0.3546 0.1668 0.3700 1.4277 0.6207 0.0319 0.3994 QXX QXY QYY QZZ UP TO R :VZZ001: -1.58001 1.80390 -1.20362 2.78363 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691850 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3683 0.1681 1.7425 1.7390 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6390 4.9429 -0.4499 0.0142 -0.6061 0.0048 -0.6015 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: 0.0457 0.4496 0.2775 0.4551 0.3541 0.4339 0.1634 0.4654 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49807 -9.60290 1.72376 1.77432 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.733140 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0055 0.0171 0.0041 1.3397 1.3297 1.3362 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6240 0.0428 -0.8103 0.0065 -1.2712 0.0018 -1.5268 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: 0.0141 0.3955 3.9628 0.4084 0.0106 0.6069 0.0023 0.5778 QXX QXY QYY QZZ UP TO R :VZZ003: -0.57842 0.08979 0.00513 0.57329 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729392 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3362 1.3358 1.3319 0.0030 0.0026 0.0029 0.0041 0.0033 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: 1.6903 -0.6252 0.0398 -0.8228 0.0061 -1.2964 0.0017 -1.5548 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: 0.0142 0.3916 3.9642 0.4094 0.0097 0.5937 0.0021 0.5615 QXX QXY QYY QZZ UP TO R :VZZ004: 0.04660 -0.44128 -0.42917 0.38257 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.061912 :SUM : SUM OF EIGENVALUES = -75.074102008 :XSUM : SUM OF EIGENVALUES = -107.171132200 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24284562012 Phidc= 5.37662785387 Eimp-TrlogGimp= 2.38903449547 Tr(Sigma*G)/2-Phidc= -4.13378223374 = 8.73929599395 sum_i Sigma_oo(i)*n(i)/2= 4.45229125166 *n/2= 4.69879422643 :EORB -1.21530966746 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.637979512 Ry :2S 001: 2S -38.326952928 Ry :2PP001: 2P* -31.795309858 Ry :2P 001: 2P -31.371240308 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.157575786 1.357521947 -11.074684266 0.000000000 :1S 002: 1S -2844.609195406 Ry :2S 002: 2S -451.594036402 Ry :2PP002: 2P* -425.808295888 Ry :2P 002: 2P -395.442965250 Ry :3S 002: 3S -95.598350151 Ry :3PP002: 3P* -84.732413291 Ry :3P 002: 3P -78.813898485 Ry :3DD002: 3D* -59.792192764 Ry :3D 002: 3D -58.526022743 Ry :4S 002: 4S -18.303494019 Ry :4PP002: 4P* -14.306648452 Ry :4P 002: 4P -13.048835747 Ry :4DD002: 4D* -6.500314363 Ry :4D 002: 4D -6.282177224 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.008917460 11.345196624 24.510571922 0.000000000 :1S 003: 1S -36.453772141 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.543831778 5.838765537 7.599128661 -15.875634086 :1S 004: 1S -36.456032992 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838151 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.604045 0.000000 8473.913062 8571.517107 :RTO002: 2 491.084927 0.000000 537553.491343 538044.576269 :RTO003: 3 14.975208 0.000000 304.059976 319.035183 :RTO004: 4 14.969230 0.000000 304.061461 319.030692 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3658681 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5401336 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902319 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7331400 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293919 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05503 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3040098 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5421230 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903146 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7328764 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293418 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016225 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001548 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003364 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001312 :DIS : CHARGE DISTANCE ( 0.0016225 for atom 1 spin 1) 0.0004752 :BIG check (qbig,qrms,qtot) 0.541D-03 0.530D-03 0.475D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 9.859991421489075E-009 20 :PLANE: INTERSTITIAL TOTAL 55.59139 DISTAN 0.357D-02 % :CHARG: CLM CHARGE TOTAL 1.27510 DISTAN 0.214D-01 % :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.238D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 105 :INFO : Bounds 0.552D-01 0.200D+00 0.120D+01 0.552D-01 :DIRM : MEMORY 8/8 RESCALE 2.379 RED 1.001 PRED 0.088 NEXT 0.083 :INFO : DMIXM and Projections 0.552D-01 0.833D-01 :DIRP : |BROYD|= 0.224D-03 |PRATT|= 0.532D-03 ANGLE= 92.6 DEGREES :DIRB : |BROYD|= 0.557D-03 |PRATT|= 0.132D-02 ANGLE= 71.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3039779 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5421200 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903354 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7328694 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293404 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74195852 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1.942 -1.824 -0.666 0.000 partial forces :FOR003: 3.ATOM 29.086 -28.358 -6.467 0.000 partial forces :FOR004: 4.ATOM 27.568 -11.075 -18.560 17.112 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.666 0.000 -1.824 partial forces :FCA003: 3.ATOM -6.467 0.000 -28.358 partial forces :FCA004: 4.ATOM -11.075 -18.560 17.112 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 -0.666474937 0.000000000 -1.824180429 partial forces :FGL003: 3.ATOM -6.466676339 0.000000000 -28.358022200 partial forces :FGL004: 4.ATOM -11.075053432 -18.560446042 17.112196473 partial forces ------- LaTiO3.scf0 -------- --------- :ITE128:128. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23815E+00 :EFG001: EFG = -3.17454 *10**21 V / m**2 V20 TOT/SRF= 2.44392 0.05869 V22 TOT/SRF= -0.26464 -0.01263 V22M TOT/SRF= 1.74353 0.02039 V21 TOT/SRF= -0.10733 0.00196 V21M TOT/SRF= -0.15022 -0.00910 -1.67564 1.74353 -0.10733 -3.17454 0.00000 0.00000 1.74353 -1.14636 -0.15022 0.00000 0.33889 0.00000 -0.10733 -0.15022 2.82199 0.00000 0.00000 2.83566 MAIN DIRECTIONS OF THE EFG 1.0000 0.8603 -0.0462 -0.8599 1.0000 -0.0579 -0.0036 0.0977 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 40.7 :ETA001: ASYMM. ETA = 0.78650 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25874E+00 :EFG002: EFG = -10.85397 *10**21 V / m**2 V20 TOT/SRF= 1.53995 0.00537 V22 TOT/SRF= -2.60514 -0.00734 V22M TOT/SRF= -9.61832 -0.03060 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49423 -9.61832 0.00000 -10.85397 0.00000 0.00000 -9.61832 1.71606 0.00000 0.00000 9.07579 0.00000 0.00000 0.00000 1.77818 0.00000 0.00000 1.77818 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7652 0.0000 0.7652 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67235 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71652E+00 :EFG003: EFG = 1.39877 *10**21 V / m**2 V20 TOT/SRF= 1.21137 0.64393 V22 TOT/SRF= -0.16443 0.10589 V22M TOT/SRF= 0.15644 0.06231 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86381 0.15644 0.00000 -0.92634 0.00000 0.00000 0.15644 -0.53496 0.00000 0.00000 -0.47243 0.00000 0.00000 0.00000 1.39877 0.00000 0.00000 1.39877 MAIN DIRECTIONS OF THE EFG 1.0000 0.3997 0.0000 -0.3997 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 21.8 :ETA003: ASYMM. ETA = 0.32451 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71717E+00 :EFG004: EFG = -1.50056 *10**21 V / m**2 V20 TOT/SRF= 0.50544 0.15799 V22 TOT/SRF= 0.56379 0.29671 V22M TOT/SRF= -0.37490 0.05898 V21 TOT/SRF= 0.89838 0.55277 V21M TOT/SRF= 0.76988 -0.02788 0.27197 -0.37490 0.89838 1.40213 0.00000 0.00000 -0.37490 -0.85560 0.76988 0.00000 0.09843 0.00000 0.89838 0.76988 0.58363 0.00000 0.00000 -1.50056 MAIN DIRECTIONS OF THE EFG 0.7215 1.0000 0.5102 0.2212 -0.8275 1.0000 1.0000 -0.5385 -0.5893 :ANG004: ANGLE WITH OLD X-AXIS = 57.3 :ETA004: ASYMM. ETA = 0.86881 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.674131321 -3.550403542 10.066365488 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.426120944 -39.780785739 -30.988429445 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.333936960 -16.926010826 -26.105198682 32.972634102 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1723656E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1723656E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086863E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086863E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9090416E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9090416E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8181723E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8181723E-03 :DEN : DENSITY INTEGRAL = -29861.92247810 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92202 -0.92202 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31370 -0.31370 :VZERO:v0,v0c,v0x -1.81622 -0.92202 -0.89420 v5,v5c,v5x -1.81622 -0.92202 -0.89420 :VZERY:v0,v0c,v0x -1.23886 -0.31370 -0.92516 v5,v5c,v5x -1.23886 -0.31370 -0.92516 :VZERX:v0,v0c,v0x -1.85368 -0.95623 -0.89744 v5,v5c,v5x -1.85368 -0.95623 -0.89744 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5252 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 180 LOCAL ORBITAL :E1_0001: E( 1)= -1.7875 E(BOTTOM)= -2.230 E(TOP)= -1.345 1 2 176 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6847 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 185 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3679 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 194 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 97 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6024 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 196 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6032 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 194 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4695876 -3.4692652 -3.4689695 -3.4686640 -1.7483835 :EIG00006: -1.7480568 -1.7436097 -1.7432846 -1.7340954 -1.7339248 :EIG00011: -1.7308407 -1.7292271 -1.7182141 -1.7156385 -1.7153473 :EIG00016: -1.7128351 -1.6527701 -1.6466209 -1.6450928 -1.6420440 :EIG00021: -0.7230847 -0.6789762 -0.6741145 -0.6600080 -0.6573231 :EIG00026: -0.6528762 -0.6376027 -0.6346282 -0.6218247 -0.6182482 :EIG00031: -0.6048909 -0.6035215 -0.4586961 -0.4571234 -0.4541435 :EIG00036: -0.4508415 -0.4392846 -0.4323052 -0.4302456 -0.4278571 :EIG00041: -0.4253817 -0.3980554 -0.3787787 -0.3766539 0.2629220 :EIG00046: 0.2638408 0.2752175 0.2878794 0.3226473 0.3240334 :EIG00051: 0.3269376 0.3513296 0.3531113 0.3569376 0.3613471 :EIG00056: 0.3639645 0.3746140 0.3795074 0.3854922 0.3903225 :EIG00061: 0.3949083 0.3981438 0.4060310 0.4253380 0.4459407 :EIG00066: 0.4502277 0.4534632 0.4665031 0.4712755 0.4740859 :EIG00071: 0.4908983 0.5029738 0.5072696 0.5102405 0.5157895 :EIG00076: 0.5201161 0.5319142 0.5421571 0.5466721 0.5504191 :EIG00081: 0.7719485 0.7754770 0.7815090 0.7980664 0.8557392 :EIG00086: 0.8656971 0.8793033 0.8840300 0.8908030 0.8924943 :EIG00091: 0.8953017 0.8960669 0.9011422 0.9028612 0.9046367 :EIG00096: 0.9105155 0.9123660 0.9150385 0.9173866 0.9202146 :EIG00101: 0.9204093 0.9224519 0.9236393 0.9254765 0.9259944 :EIG00106: 0.9293631 0.9317144 0.9318565 0.9337944 0.9348166 :EIG00111: 0.9353488 0.9365916 0.9378315 0.9407833 0.9415442 :EIG00116: 0.9425228 0.9440752 0.9463762 0.9486575 0.9563557 :EIG00121: 0.9572770 0.9703530 0.9790272 0.9808680 0.9877071 :EIG00126: 0.9973641 0.9979867 1.0031894 1.0153757 1.0239316 :EIG00131: 1.0614525 1.0706271 1.0827961 1.0842735 1.0886786 :EIG00136: 1.0958292 1.1120923 1.1205896 1.1397335 1.1681459 :EIG00141: 1.1739566 1.1861404 1.1871751 1.1907330 1.1983988 :EIG00146: 1.2022272 1.2132864 1.2177407 1.2201550 1.3605200 :EIG00151: 1.4329838 1.4345318 1.4929030 1.5250489 1.5646606 :EIG00156: 1.6577745 1.6631934 1.6922816 1.6976529 1.6987180 :EIG00161: 1.7073699 1.7125336 1.7271786 1.7559633 1.7776024 :EIG00166: 1.7823554 1.7872188 1.7908909 1.8018304 1.8269000 :EIG00171: 1.8410148 1.8624165 1.8734333 1.8864321 1.9158154 :EIG00176: 1.9334927 1.9499819 1.9565519 1.9665202 1.9916207 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.540302 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4779 0.0375 1.9805 1.9821 1.9830 0.2470 0.2751 0.4802 0.2887 0.1868 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4380 5.7788 -1.7144 0.0502 -0.5980 0.0056 -0.5886 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: 0.0852 0.3546 0.1667 0.3700 1.4277 0.6207 0.0319 0.3994 QXX QXY QYY QZZ UP TO R :VZZ001: -1.58062 1.80384 -1.20347 2.78410 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691815 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3683 0.1681 1.7425 1.7390 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6390 4.9430 -0.4499 0.0142 -0.6061 0.0048 -0.6015 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: 0.0457 0.4496 0.2775 0.4551 0.3541 0.4339 0.1633 0.4654 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49772 -9.60302 1.72375 1.77397 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.733146 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0055 0.0171 0.0041 1.3397 1.3297 1.3362 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6240 0.0428 -0.8103 0.0065 -1.2712 0.0018 -1.5268 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: 0.0141 0.3955 3.9628 0.4084 0.0106 0.6069 0.0023 0.5778 QXX QXY QYY QZZ UP TO R :VZZ003: -0.57843 0.08978 0.00502 0.57341 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729380 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3362 1.3358 1.3319 0.0030 0.0026 0.0029 0.0041 0.0033 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: 1.6903 -0.6252 0.0398 -0.8228 0.0061 -1.2964 0.0017 -1.5548 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: 0.0142 0.3916 3.9642 0.4094 0.0097 0.5937 0.0021 0.5615 QXX QXY QYY QZZ UP TO R :VZZ004: 0.04660 -0.44128 -0.42922 0.38262 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.061908 :SUM : SUM OF EIGENVALUES = -75.073840315 :XSUM : SUM OF EIGENVALUES = -107.170853821 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24284562012 Phidc= 5.37662785387 Eimp-TrlogGimp= 2.38903449547 Tr(Sigma*G)/2-Phidc= -4.13378223374 = 8.73929599395 sum_i Sigma_oo(i)*n(i)/2= 4.45229125166 *n/2= 4.69879422643 :EORB -1.21530966746 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.637940407 Ry :2S 001: 2S -38.326937974 Ry :2PP001: 2P* -31.795292131 Ry :2P 001: 2P -31.371222766 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 10.890046553 1.664153156 -10.762142361 0.000000000 :1S 002: 1S -2844.609160270 Ry :2S 002: 2S -451.594004691 Ry :2PP002: 2P* -425.808263508 Ry :2P 002: 2P -395.442933113 Ry :3S 002: 3S -95.598324101 Ry :3PP002: 3P* -84.732386962 Ry :3P 002: 3P -78.813872447 Ry :3DD002: 3D* -59.792165973 Ry :3D 002: 3D -58.525996054 Ry :4S 002: 4S -18.303474447 Ry :4PP002: 4P* -14.306629149 Ry :4P 002: 4P -13.048816822 Ry :4DD002: 4D* -6.500296270 Ry :4D 002: 4D -6.282159264 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.019209051 11.343521668 24.522686923 0.000000000 :1S 003: 1S -36.453764646 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.516966421 5.837879906 7.574288474 -15.856461072 :1S 004: 1S -36.456016198 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838149 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.604058 0.000000 8473.912754 8571.516812 :RTO002: 2 491.070457 0.000000 537553.489626 538044.560083 :RTO003: 3 14.975228 0.000000 304.059957 319.035185 :RTO004: 4 14.969152 0.000000 304.061434 319.030587 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3659626 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5403019 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901969 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7331455 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293802 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05558 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3039779 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5421200 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903354 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7328694 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293404 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014636 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001717 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003339 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000913 :DIS : CHARGE DISTANCE ( 0.0014636 for atom 1 spin 1) 0.0004304 :BIG check (qbig,qrms,qtot) 0.488D-03 0.480D-03 0.430D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 9.303450282827011E-009 20 :PLANE: INTERSTITIAL TOTAL 55.59108 DISTAN 0.347D-02 % :CHARG: CLM CHARGE TOTAL 1.27510 DISTAN 0.205D-01 % :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.236D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 106 :INFO : Bounds 0.575D-01 0.200D+00 0.138D+01 0.575D-01 :DIRM : MEMORY 8/8 RESCALE 2.361 RED 0.960 PRED 0.083 NEXT 0.073 :INFO : DMIXM and Projections 0.575D-01 0.726D-01 :DIRP : |BROYD|= 0.452D-03 |PRATT|= 0.535D-03 ANGLE= 91.6 DEGREES :DIRB : |BROYD|= 0.111D-02 |PRATT|= 0.132D-02 ANGLE= 78.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3035052 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5421752 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903329 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7328862 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293647 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74195943 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 2.010 -1.886 -0.696 0.000 partial forces :FOR003: 3.ATOM 29.163 -28.437 -6.466 0.000 partial forces :FOR004: 4.ATOM 27.555 -11.088 -18.531 17.116 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.696 0.000 -1.886 partial forces :FCA003: 3.ATOM -6.466 0.000 -28.437 partial forces :FCA004: 4.ATOM -11.088 -18.531 17.116 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 -0.695776873 0.000000000 -1.886250386 partial forces :FGL003: 3.ATOM -6.465742522 0.000000000 -28.437264071 partial forces :FGL004: 4.ATOM -11.088130920 -18.530910208 17.116173030 partial forces ------- LaTiO3.scf0 -------- --------- :ITE129:129. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23816E+00 :EFG001: EFG = -3.17548 *10**21 V / m**2 V20 TOT/SRF= 2.44432 0.05867 V22 TOT/SRF= -0.26372 -0.01260 V22M TOT/SRF= 1.74438 0.02041 V21 TOT/SRF= -0.10687 0.00197 V21M TOT/SRF= -0.15088 -0.00913 -1.67495 1.74438 -0.10687 -3.17548 0.00000 0.00000 1.74438 -1.14750 -0.15088 0.00000 0.33933 0.00000 -0.10687 -0.15088 2.82245 0.00000 0.00000 2.83615 MAIN DIRECTIONS OF THE EFG 1.0000 0.8608 -0.0462 -0.8604 1.0000 -0.0581 -0.0038 0.0978 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 40.8 :ETA001: ASYMM. ETA = 0.78628 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25873E+00 :EFG002: EFG = -10.85425 *10**21 V / m**2 V20 TOT/SRF= 1.54009 0.00537 V22 TOT/SRF= -2.60640 -0.00734 V22M TOT/SRF= -9.61818 -0.03060 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49557 -9.61818 0.00000 -10.85425 0.00000 0.00000 -9.61818 1.71722 0.00000 0.00000 9.07590 0.00000 0.00000 0.00000 1.77834 0.00000 0.00000 1.77834 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7651 0.0000 0.7651 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67232 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71652E+00 :EFG003: EFG = 1.39857 *10**21 V / m**2 V20 TOT/SRF= 1.21120 0.64390 V22 TOT/SRF= -0.16498 0.10588 V22M TOT/SRF= 0.15665 0.06231 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86427 0.15665 0.00000 -0.92679 0.00000 0.00000 0.15665 -0.53430 0.00000 0.00000 -0.47178 0.00000 0.00000 0.00000 1.39857 0.00000 0.00000 1.39857 MAIN DIRECTIONS OF THE EFG 1.0000 0.3991 0.0000 -0.3991 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 21.8 :ETA003: ASYMM. ETA = 0.32534 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71716E+00 :EFG004: EFG = -1.50061 *10**21 V / m**2 V20 TOT/SRF= 0.50573 0.15798 V22 TOT/SRF= 0.56379 0.29671 V22M TOT/SRF= -0.37484 0.05898 V21 TOT/SRF= 0.89836 0.55276 V21M TOT/SRF= 0.76992 -0.02789 0.27181 -0.37484 0.89836 1.40230 0.00000 0.00000 -0.37484 -0.85577 0.76992 0.00000 0.09831 0.00000 0.89836 0.76992 0.58397 0.00000 0.00000 -1.50061 MAIN DIRECTIONS OF THE EFG 0.7213 1.0000 0.5101 0.2212 -0.8273 1.0000 1.0000 -0.5383 -0.5892 :ANG004: ANGLE WITH OLD X-AXIS = 57.3 :ETA004: ASYMM. ETA = 0.86897 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.875703782 -3.942776485 10.135849562 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.435519255 -39.806002639 -30.971337659 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.319930647 -16.922212609 -26.081800507 32.973845948 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1723587E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1723587E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086800E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086800E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9090218E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9090218E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8180808E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8180808E-03 :DEN : DENSITY INTEGRAL = -29861.92763297 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92201 -0.92201 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31368 -0.31368 :VZERO:v0,v0c,v0x -1.81621 -0.92201 -0.89420 v5,v5c,v5x -1.81621 -0.92201 -0.89420 :VZERY:v0,v0c,v0x -1.23883 -0.31368 -0.92516 v5,v5c,v5x -1.23883 -0.31368 -0.92516 :VZERX:v0,v0c,v0x -1.85365 -0.95621 -0.89744 v5,v5c,v5x -1.85365 -0.95621 -0.89744 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5252 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 179 LOCAL ORBITAL :E1_0001: E( 1)= -1.7875 E(BOTTOM)= -2.230 E(TOP)= -1.345 1 2 177 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6847 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 186 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3679 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 191 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 103 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6024 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 192 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6032 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 194 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4695358 -3.4692134 -3.4689177 -3.4686122 -1.7483330 :EIG00006: -1.7480061 -1.7435584 -1.7432334 -1.7340480 -1.7338796 :EIG00011: -1.7307975 -1.7291811 -1.7181677 -1.7155893 -1.7153044 :EIG00016: -1.7127885 -1.6527846 -1.6466336 -1.6451075 -1.6420587 :EIG00021: -0.7230838 -0.6789718 -0.6741113 -0.6600053 -0.6573197 :EIG00026: -0.6528733 -0.6375991 -0.6346233 -0.6218195 -0.6182421 :EIG00031: -0.6048844 -0.6035143 -0.4587081 -0.4571358 -0.4541566 :EIG00036: -0.4508549 -0.4392994 -0.4323178 -0.4302581 -0.4278699 :EIG00041: -0.4253931 -0.3980640 -0.3787878 -0.3766631 0.2629283 :EIG00046: 0.2638429 0.2752257 0.2878905 0.3226588 0.3240488 :EIG00051: 0.3269500 0.3513326 0.3531144 0.3569415 0.3613500 :EIG00056: 0.3639682 0.3746186 0.3795136 0.3854963 0.3903267 :EIG00061: 0.3949148 0.3981487 0.4060345 0.4253437 0.4459454 :EIG00066: 0.4502370 0.4534674 0.4665063 0.4712796 0.4740898 :EIG00071: 0.4909016 0.5029774 0.5072735 0.5102455 0.5157960 :EIG00076: 0.5201208 0.5319186 0.5421628 0.5466792 0.5504255 :EIG00081: 0.7719725 0.7755029 0.7815328 0.7980935 0.8557639 :EIG00086: 0.8657162 0.8793148 0.8840523 0.8907960 0.8925067 :EIG00091: 0.8953095 0.8960713 0.9011372 0.9028658 0.9046266 :EIG00096: 0.9105069 0.9123622 0.9150286 0.9173757 0.9202041 :EIG00101: 0.9203982 0.9224418 0.9236306 0.9254808 0.9259855 :EIG00106: 0.9293546 0.9317047 0.9318471 0.9337933 0.9348066 :EIG00111: 0.9353412 0.9365905 0.9378217 0.9407762 0.9415377 :EIG00116: 0.9425163 0.9440665 0.9463709 0.9486685 0.9563660 :EIG00121: 0.9572744 0.9703588 0.9790400 0.9808909 0.9877344 :EIG00126: 0.9973747 0.9979861 1.0031947 1.0153977 1.0239235 :EIG00131: 1.0614467 1.0706191 1.0827852 1.0843041 1.0886795 :EIG00136: 1.0958273 1.1120942 1.1205935 1.1397329 1.1681346 :EIG00141: 1.1739435 1.1861598 1.1871766 1.1907601 1.1984123 :EIG00146: 1.2022445 1.2132800 1.2177339 1.2201459 1.3605173 :EIG00151: 1.4329766 1.4345278 1.4928972 1.5250440 1.5646557 :EIG00156: 1.6577701 1.6631890 1.6922806 1.6976529 1.6987175 :EIG00161: 1.7073683 1.7125317 1.7271731 1.7559629 1.7776065 :EIG00166: 1.7823521 1.7872223 1.7908896 1.8018343 1.8269002 :EIG00171: 1.8410143 1.8624143 1.8734308 1.8864301 1.9158157 :EIG00176: 1.9334923 1.9499787 1.9565502 1.9665151 1.9916193 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.539984 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9454 1.4778 0.0375 1.9805 1.9820 1.9829 0.2470 0.2751 0.4801 0.2887 0.1868 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4380 5.7786 -1.7143 0.0502 -0.5980 0.0056 -0.5886 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: 0.0852 0.3546 0.1668 0.3700 1.4276 0.6207 0.0319 0.3994 QXX QXY QYY QZZ UP TO R :VZZ001: -1.58106 1.80327 -1.20294 2.78400 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691947 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2206 0.3683 0.1681 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6390 4.9430 -0.4499 0.0142 -0.6061 0.0048 -0.6015 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: 0.0457 0.4496 0.2775 0.4551 0.3541 0.4339 0.1634 0.4655 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49766 -9.60314 1.72380 1.77386 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.733135 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0055 0.0171 0.0041 1.3397 1.3296 1.3362 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6240 0.0428 -0.8103 0.0065 -1.2712 0.0018 -1.5268 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: 0.0141 0.3955 3.9628 0.4084 0.0106 0.6069 0.0023 0.5778 QXX QXY QYY QZZ UP TO R :VZZ003: -0.57800 0.08982 0.00568 0.57233 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729366 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0039 0.0158 0.0039 1.3362 1.3358 1.3319 0.0030 0.0026 0.0029 0.0041 0.0033 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: 1.6903 -0.6252 0.0398 -0.8228 0.0061 -1.2964 0.0017 -1.5548 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: 0.0142 0.3916 3.9641 0.4094 0.0097 0.5937 0.0021 0.5616 QXX QXY QYY QZZ UP TO R :VZZ004: 0.04628 -0.44137 -0.42873 0.38244 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.061478 :SUM : SUM OF EIGENVALUES = -75.072436039 :XSUM : SUM OF EIGENVALUES = -107.168563661 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24284562012 Phidc= 5.37662785387 Eimp-TrlogGimp= 2.38903449547 Tr(Sigma*G)/2-Phidc= -4.13378223374 = 8.73929599395 sum_i Sigma_oo(i)*n(i)/2= 4.45229125166 *n/2= 4.69879422643 :EORB -1.21530966746 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.637823113 Ry :2S 001: 2S -38.326849819 Ry :2PP001: 2P* -31.795200512 Ry :2P 001: 2P -31.371131379 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.019973479 2.007987936 -10.835487987 0.000000000 :1S 002: 1S -2844.609163803 Ry :2S 002: 2S -451.594007362 Ry :2PP002: 2P* -425.808266268 Ry :2P 002: 2P -395.442935839 Ry :3S 002: 3S -95.598327535 Ry :3PP002: 3P* -84.732390350 Ry :3P 002: 3P -78.813875921 Ry :3DD002: 3D* -59.792169214 Ry :3D 002: 3D -58.525999319 Ry :4S 002: 4S -18.303482147 Ry :4PP002: 4P* -14.306637176 Ry :4P 002: 4P -13.048825251 Ry :4DD002: 4D* -6.500305501 Ry :4D 002: 4D -6.282168623 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.017182620 11.351532157 24.516746816 0.000000000 :1S 003: 1S -36.453745291 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.510644035 5.835264260 7.564396902 -15.854763736 :1S 004: 1S -36.455990982 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838149 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.603357 0.000000 8473.912389 8571.515747 :RTO002: 2 491.078798 0.000000 537553.488846 538044.567645 :RTO003: 3 14.975260 0.000000 304.059945 319.035206 :RTO004: 4 14.969187 0.000000 304.061417 319.030604 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3662274 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5399836 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903281 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7331345 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293661 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05494 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3035052 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5421752 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903329 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7328862 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293647 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018732 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001120 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002966 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000433 :DIS : CHARGE DISTANCE ( 0.0018732 for atom 1 spin 1) 0.0004737 :BIG check (qbig,qrms,qtot) 0.624D-03 0.601D-03 0.474D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.006113632742047E-008 20 :PLANE: INTERSTITIAL TOTAL 55.59032 DISTAN 0.361D-02 % :CHARG: CLM CHARGE TOTAL 1.27510 DISTAN 0.217D-01 % :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.235D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 107 :INFO : Bounds 0.544D-01 0.200D+00 0.145D+01 0.544D-01 :DIRM : MEMORY 8/8 RESCALE 2.348 RED 1.057 PRED 0.073 NEXT 0.069 :INFO : DMIXM and Projections 0.544D-01 0.691D-01 :DIRP : |BROYD|= 0.151D-03 |PRATT|= 0.523D-03 ANGLE= 122.7 DEGREES :DIRB : |BROYD|= 0.408D-03 |PRATT|= 0.132D-02 ANGLE= 128.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3034808 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5421712 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903392 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7328917 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293638 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74230168 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 2.057 -1.935 -0.700 0.000 partial forces :FOR003: 3.ATOM 29.177 -28.454 -6.455 0.000 partial forces :FOR004: 4.ATOM 27.548 -11.087 -18.517 17.119 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.700 0.000 -1.935 partial forces :FCA003: 3.ATOM -6.455 0.000 -28.454 partial forces :FCA004: 4.ATOM -11.087 -18.517 17.119 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 -0.699638425 0.000000000 -1.934788549 partial forces :FGL003: 3.ATOM -6.454590843 0.000000000 -28.454470482 partial forces :FGL004: 4.ATOM -11.086948349 -18.517403605 17.119082212 partial forces ------- LaTiO3.scf0 -------- --------- :ITE130:130. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23816E+00 :EFG001: EFG = -3.17549 *10**21 V / m**2 V20 TOT/SRF= 2.44482 0.05869 V22 TOT/SRF= -0.26480 -0.01262 V22M TOT/SRF= 1.74394 0.02040 V21 TOT/SRF= -0.10743 0.00196 V21M TOT/SRF= -0.15006 -0.00911 -1.67632 1.74394 -0.10743 -3.17549 0.00000 0.00000 1.74394 -1.14672 -0.15006 0.00000 0.33881 0.00000 -0.10743 -0.15006 2.82304 0.00000 0.00000 2.83668 MAIN DIRECTIONS OF THE EFG 1.0000 0.8602 -0.0462 -0.8599 1.0000 -0.0579 -0.0036 0.0976 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 40.7 :ETA001: ASYMM. ETA = 0.78661 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25873E+00 :EFG002: EFG = -10.85414 *10**21 V / m**2 V20 TOT/SRF= 1.53994 0.00537 V22 TOT/SRF= -2.60620 -0.00734 V22M TOT/SRF= -9.61822 -0.03060 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49528 -9.61822 0.00000 -10.85414 0.00000 0.00000 -9.61822 1.71711 0.00000 0.00000 9.07597 0.00000 0.00000 0.00000 1.77817 0.00000 0.00000 1.77817 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7651 0.0000 0.7651 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67235 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71652E+00 :EFG003: EFG = 1.39887 *10**21 V / m**2 V20 TOT/SRF= 1.21145 0.64391 V22 TOT/SRF= -0.16473 0.10589 V22M TOT/SRF= 0.15654 0.06231 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86416 0.15654 0.00000 -0.92668 0.00000 0.00000 0.15654 -0.53470 0.00000 0.00000 -0.47219 0.00000 0.00000 0.00000 1.39887 0.00000 0.00000 1.39887 MAIN DIRECTIONS OF THE EFG 1.0000 0.3994 0.0000 -0.3994 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 21.8 :ETA003: ASYMM. ETA = 0.32490 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71716E+00 :EFG004: EFG = -1.50070 *10**21 V / m**2 V20 TOT/SRF= 0.50568 0.15798 V22 TOT/SRF= 0.56380 0.29671 V22M TOT/SRF= -0.37488 0.05898 V21 TOT/SRF= 0.89857 0.55276 V21M TOT/SRF= 0.76991 -0.02788 0.27184 -0.37488 0.89857 1.40245 0.00000 0.00000 -0.37488 -0.85575 0.76991 0.00000 0.09824 0.00000 0.89857 0.76991 0.58391 0.00000 0.00000 -1.50070 MAIN DIRECTIONS OF THE EFG 0.7214 1.0000 0.5102 0.2212 -0.8275 1.0000 1.0000 -0.5384 -0.5893 :ANG004: ANGLE WITH OLD X-AXIS = 57.3 :ETA004: ASYMM. ETA = 0.86907 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.809485043 -3.924700653 10.071826631 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.445982692 -39.823805028 -30.965492453 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.327436123 -16.928671024 -26.086520934 32.977113101 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1723608E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1723608E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086798E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086798E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9089639E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9089639E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8180788E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8180788E-03 :DEN : DENSITY INTEGRAL = -29861.92808209 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92201 -0.92201 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31368 -0.31368 :VZERO:v0,v0c,v0x -1.81621 -0.92201 -0.89420 v5,v5c,v5x -1.81621 -0.92201 -0.89420 :VZERY:v0,v0c,v0x -1.23883 -0.31368 -0.92516 v5,v5c,v5x -1.23883 -0.31368 -0.92516 :VZERX:v0,v0c,v0x -1.85366 -0.95622 -0.89744 v5,v5c,v5x -1.85366 -0.95622 -0.89744 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5252 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 180 LOCAL ORBITAL :E1_0001: E( 1)= -1.7875 E(BOTTOM)= -2.230 E(TOP)= -1.345 1 2 180 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6847 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 190 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3679 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 194 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 103 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6024 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 188 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6032 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 193 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4695404 -3.4692180 -3.4689223 -3.4686168 -1.7483403 :EIG00006: -1.7480135 -1.7435660 -1.7432408 -1.7340528 -1.7338822 :EIG00011: -1.7307984 -1.7291840 -1.7181706 -1.7155941 -1.7153049 :EIG00016: -1.7127912 -1.6527813 -1.6466305 -1.6451041 -1.6420552 :EIG00021: -0.7230834 -0.6789715 -0.6741107 -0.6600046 -0.6573187 :EIG00026: -0.6528726 -0.6375989 -0.6346230 -0.6218193 -0.6182414 :EIG00031: -0.6048843 -0.6035137 -0.4587056 -0.4571331 -0.4541540 :EIG00036: -0.4508521 -0.4392964 -0.4323151 -0.4302554 -0.4278672 :EIG00041: -0.4253905 -0.3980618 -0.3787855 -0.3766609 0.2629279 :EIG00046: 0.2638430 0.2752248 0.2878891 0.3226588 0.3240468 :EIG00051: 0.3269496 0.3513326 0.3531143 0.3569414 0.3613506 :EIG00056: 0.3639684 0.3746191 0.3795131 0.3854963 0.3903269 :EIG00061: 0.3949145 0.3981494 0.4060343 0.4253445 0.4459462 :EIG00066: 0.4502368 0.4534681 0.4665071 0.4712806 0.4740900 :EIG00071: 0.4909025 0.5029780 0.5072743 0.5102456 0.5157960 :EIG00076: 0.5201210 0.5319191 0.5421633 0.5466792 0.5504258 :EIG00081: 0.7719700 0.7754991 0.7815319 0.7980921 0.8557608 :EIG00086: 0.8657168 0.8793150 0.8840493 0.8907985 0.8925065 :EIG00091: 0.8953096 0.8960729 0.9011398 0.9028678 0.9046301 :EIG00096: 0.9105101 0.9123643 0.9150320 0.9173794 0.9202076 :EIG00101: 0.9204019 0.9224454 0.9236338 0.9254814 0.9259891 :EIG00106: 0.9293579 0.9317084 0.9318506 0.9337963 0.9348103 :EIG00111: 0.9353446 0.9365926 0.9378255 0.9407794 0.9415406 :EIG00116: 0.9425195 0.9440701 0.9463739 0.9486691 0.9563675 :EIG00121: 0.9572766 0.9703600 0.9790397 0.9808902 0.9877313 :EIG00126: 0.9973747 0.9979869 1.0031943 1.0153945 1.0239249 :EIG00131: 1.0614480 1.0706207 1.0827870 1.0842997 1.0886790 :EIG00136: 1.0958277 1.1120951 1.1205937 1.1397345 1.1681366 :EIG00141: 1.1739456 1.1861596 1.1871775 1.1907603 1.1984113 :EIG00146: 1.2022424 1.2132814 1.2177356 1.2201478 1.3605181 :EIG00151: 1.4329776 1.4345286 1.4928983 1.5250450 1.5646568 :EIG00156: 1.6577712 1.6631901 1.6922813 1.6976530 1.6987180 :EIG00161: 1.7073689 1.7125322 1.7271734 1.7559633 1.7776066 :EIG00166: 1.7823520 1.7872217 1.7908903 1.8018336 1.8268997 :EIG00171: 1.8410155 1.8624151 1.8734316 1.8864307 1.9158158 :EIG00176: 1.9334922 1.9499789 1.9565502 1.9665153 1.9916199 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.540086 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4778 0.0375 1.9805 1.9821 1.9829 0.2470 0.2751 0.4801 0.2887 0.1868 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4380 5.7787 -1.7144 0.0502 -0.5980 0.0056 -0.5886 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: 0.0852 0.3546 0.1668 0.3700 1.4276 0.6207 0.0319 0.3994 QXX QXY QYY QZZ UP TO R :VZZ001: -1.58049 1.80350 -1.20325 2.78374 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691881 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3683 0.1681 1.7425 1.7390 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6390 4.9430 -0.4499 0.0142 -0.6061 0.0048 -0.6015 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: 0.0457 0.4496 0.2775 0.4551 0.3541 0.4339 0.1634 0.4654 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49761 -9.60317 1.72374 1.77387 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.733122 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0055 0.0171 0.0041 1.3397 1.3296 1.3362 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6240 0.0428 -0.8103 0.0065 -1.2712 0.0018 -1.5268 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: 0.0141 0.3955 3.9627 0.4084 0.0106 0.6069 0.0023 0.5778 QXX QXY QYY QZZ UP TO R :VZZ003: -0.57807 0.08981 0.00561 0.57246 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729368 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0039 0.0158 0.0039 1.3362 1.3358 1.3319 0.0030 0.0026 0.0029 0.0041 0.0033 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: 1.6903 -0.6252 0.0398 -0.8228 0.0061 -1.2964 0.0017 -1.5548 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: 0.0142 0.3916 3.9641 0.4094 0.0097 0.5937 0.0021 0.5616 QXX QXY QYY QZZ UP TO R :VZZ004: 0.04635 -0.44135 -0.42876 0.38242 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.061509 :SUM : SUM OF EIGENVALUES = -75.072451939 :XSUM : SUM OF EIGENVALUES = -107.168609263 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24284562012 Phidc= 5.37662785387 Eimp-TrlogGimp= 2.38903449547 Tr(Sigma*G)/2-Phidc= -4.13378223374 = 8.73929599395 sum_i Sigma_oo(i)*n(i)/2= 4.45229125166 *n/2= 4.69879422643 :EORB -1.21530966746 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.637830686 Ry :2S 001: 2S -38.326856479 Ry :2PP001: 2P* -31.795207297 Ry :2P 001: 2P -31.371138155 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 10.959923229 1.991549038 -10.777460258 0.000000000 :1S 002: 1S -2844.609160451 Ry :2S 002: 2S -451.594003956 Ry :2PP002: 2P* -425.808262896 Ry :2P 002: 2P -395.442932455 Ry :3S 002: 3S -95.598323578 Ry :3PP002: 3P* -84.732386417 Ry :3P 002: 3P -78.813871964 Ry :3DD002: 3D* -59.792165342 Ry :3D 002: 3D -58.525995438 Ry :4S 002: 4S -18.303477794 Ry :4PP002: 4P* -14.306632813 Ry :4P 002: 4P -13.048820871 Ry :4DD002: 4D* -6.500301124 Ry :4D 002: 4D -6.282164243 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.018359762 11.358144331 24.514981574 0.000000000 :1S 003: 1S -36.453739314 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.515213785 5.837581634 7.567551959 -15.857740681 :1S 004: 1S -36.455991855 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838148 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.603537 0.000000 8473.912405 8571.515943 :RTO002: 2 491.072948 0.000000 537553.488961 538044.561909 :RTO003: 3 14.975184 0.000000 304.059941 319.035125 :RTO004: 4 14.969197 0.000000 304.061418 319.030615 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3662375 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5400857 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902624 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7331221 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293685 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05507 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3034808 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5421712 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903392 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7328917 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293638 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017601 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001394 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002740 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000461 :DIS : CHARGE DISTANCE ( 0.0017601 for atom 1 spin 1) 0.0004531 :BIG check (qbig,qrms,qtot) 0.587D-03 0.565D-03 0.453D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.009489106883488E-008 20 :PLANE: INTERSTITIAL TOTAL 55.59036 DISTAN 0.361D-02 % :CHARG: CLM CHARGE TOTAL 1.27510 DISTAN 0.215D-01 % :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.233D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 108 :INFO : Bounds 0.549D-01 0.200D+00 0.245D+01 0.549D-01 :DIRM : MEMORY 8/8 RESCALE 2.332 RED 0.991 PRED 0.069 NEXT 0.041 :INFO : DMIXM and Projections 0.549D-01 0.408D-01 :DIRP : |BROYD|= 0.664D-03 |PRATT|= 0.526D-03 ANGLE= 95.2 DEGREES :DIRB : |BROYD|= 0.185D-02 |PRATT|= 0.132D-02 ANGLE= 91.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3028761 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5422614 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903075 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7329388 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293866 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74227774 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 2.058 -1.933 -0.706 0.000 partial forces :FOR003: 3.ATOM 29.187 -28.466 -6.451 0.000 partial forces :FOR004: 4.ATOM 27.551 -11.091 -18.519 17.119 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.706 0.000 -1.933 partial forces :FCA003: 3.ATOM -6.451 0.000 -28.466 partial forces :FCA004: 4.ATOM -11.091 -18.519 17.119 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 -0.705633627 0.000000000 -1.933151615 partial forces :FGL003: 3.ATOM -6.450510879 0.000000000 -28.465660697 partial forces :FGL004: 4.ATOM -11.091089390 -18.518968975 17.119372420 partial forces ------- LaTiO3.scf0 -------- --------- :ITE131:131. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23816E+00 :EFG001: EFG = -3.17835 *10**21 V / m**2 V20 TOT/SRF= 2.44732 0.05873 V22 TOT/SRF= -0.26422 -0.01258 V22M TOT/SRF= 1.74545 0.02043 V21 TOT/SRF= -0.10754 0.00197 V21M TOT/SRF= -0.15023 -0.00912 -1.67719 1.74545 -0.10754 -3.17835 0.00000 0.00000 1.74545 -1.14874 -0.15023 0.00000 0.33876 0.00000 -0.10754 -0.15023 2.82593 0.00000 0.00000 2.83959 MAIN DIRECTIONS OF THE EFG 1.0000 0.8606 -0.0462 -0.8603 1.0000 -0.0579 -0.0036 0.0976 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 40.8 :ETA001: ASYMM. ETA = 0.78683 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25871E+00 :EFG002: EFG = -10.85453 *10**21 V / m**2 V20 TOT/SRF= 1.53895 0.00539 V22 TOT/SRF= -2.60843 -0.00732 V22M TOT/SRF= -9.61860 -0.03060 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49694 -9.61860 0.00000 -10.85453 0.00000 0.00000 -9.61860 1.71991 0.00000 0.00000 9.07750 0.00000 0.00000 0.00000 1.77702 0.00000 0.00000 1.77702 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7649 0.0000 0.7649 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67257 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71652E+00 :EFG003: EFG = 1.40100 *10**21 V / m**2 V20 TOT/SRF= 1.21330 0.64389 V22 TOT/SRF= -0.16560 0.10589 V22M TOT/SRF= 0.15682 0.06231 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86610 0.15682 0.00000 -0.92857 0.00000 0.00000 0.15682 -0.53490 0.00000 0.00000 -0.47243 0.00000 0.00000 0.00000 1.40100 0.00000 0.00000 1.40100 MAIN DIRECTIONS OF THE EFG 1.0000 0.3984 0.0000 -0.3984 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 21.7 :ETA003: ASYMM. ETA = 0.32558 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71715E+00 :EFG004: EFG = -1.50184 *10**21 V / m**2 V20 TOT/SRF= 0.50645 0.15795 V22 TOT/SRF= 0.56457 0.29673 V22M TOT/SRF= -0.37488 0.05898 V21 TOT/SRF= 0.90036 0.55274 V21M TOT/SRF= 0.76986 -0.02789 0.27217 -0.37488 0.90036 1.40472 0.00000 0.00000 -0.37488 -0.85696 0.76986 0.00000 0.09712 0.00000 0.90036 0.76986 0.58480 0.00000 0.00000 -1.50184 MAIN DIRECTIONS OF THE EFG 0.7219 1.0000 0.5103 0.2207 -0.8280 1.0000 1.0000 -0.5392 -0.5892 :ANG004: ANGLE WITH OLD X-AXIS = 57.3 :ETA004: ASYMM. ETA = 0.87066 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 11.783491376 -3.811549286 11.150011707 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.330360811 -39.725204461 -30.903937450 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.453156451 -16.918086383 -26.224071241 33.046419959 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1723593E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1723593E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086746E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086746E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9087536E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9087536E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8178227E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8178227E-03 :DEN : DENSITY INTEGRAL = -29861.92951617 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92199 -0.92199 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31366 -0.31366 :VZERO:v0,v0c,v0x -1.81618 -0.92199 -0.89419 v5,v5c,v5x -1.81618 -0.92199 -0.89419 :VZERY:v0,v0c,v0x -1.23880 -0.31366 -0.92515 v5,v5c,v5x -1.23880 -0.31366 -0.92515 :VZERX:v0,v0c,v0x -1.85363 -0.95620 -0.89743 v5,v5c,v5x -1.85363 -0.95620 -0.89743 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5251 E(BOTTOM)= -3.820 E(TOP)= -3.230 2 3 185 LOCAL ORBITAL :E1_0001: E( 1)= -1.7874 E(BOTTOM)= -2.229 E(TOP)= -1.345 1 2 177 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6848 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 184 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3679 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 196 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 99 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6024 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 192 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6032 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 191 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4694503 -3.4691280 -3.4688322 -3.4685267 -1.7482633 :EIG00006: -1.7479363 -1.7434880 -1.7431629 -1.7339687 -1.7337993 :EIG00011: -1.7307175 -1.7291003 -1.7180829 -1.7155033 -1.7152209 :EIG00016: -1.7127025 -1.6528120 -1.6466580 -1.6451354 -1.6420865 :EIG00021: -0.7230923 -0.6789679 -0.6741066 -0.6600011 -0.6573084 :EIG00026: -0.6528689 -0.6376050 -0.6346215 -0.6218170 -0.6182269 :EIG00031: -0.6048830 -0.6034976 -0.4587319 -0.4571571 -0.4541790 :EIG00036: -0.4508767 -0.4393268 -0.4323409 -0.4302822 -0.4278914 :EIG00041: -0.4254108 -0.3980810 -0.3788077 -0.3766837 0.2629338 :EIG00046: 0.2638396 0.2752293 0.2879121 0.3226686 0.3240725 :EIG00051: 0.3269617 0.3513331 0.3531127 0.3569390 0.3613504 :EIG00056: 0.3639730 0.3746294 0.3795204 0.3854957 0.3903320 :EIG00061: 0.3949259 0.3981545 0.4060326 0.4253651 0.4459597 :EIG00066: 0.4502596 0.4534784 0.4665125 0.4712986 0.4740910 :EIG00071: 0.4909116 0.5029828 0.5072830 0.5102430 0.5157937 :EIG00076: 0.5201171 0.5319208 0.5421678 0.5466882 0.5504299 :EIG00081: 0.7720117 0.7755427 0.7815748 0.7981409 0.8558022 :EIG00086: 0.8657521 0.8793359 0.8840832 0.8907840 0.8925214 :EIG00091: 0.8953155 0.8960725 0.9011224 0.9028718 0.9046013 :EIG00096: 0.9104847 0.9123454 0.9150045 0.9173489 0.9201768 :EIG00101: 0.9203690 0.9224156 0.9236063 0.9254790 0.9259611 :EIG00106: 0.9293316 0.9316803 0.9318212 0.9337846 0.9347807 :EIG00111: 0.9353197 0.9365794 0.9377950 0.9407569 0.9415182 :EIG00116: 0.9424972 0.9440444 0.9463538 0.9486812 0.9563849 :EIG00121: 0.9572650 0.9703682 0.9790594 0.9809274 0.9877764 :EIG00126: 0.9973910 0.9979847 1.0032011 1.0154315 1.0239114 :EIG00131: 1.0614387 1.0706066 1.0827700 1.0843501 1.0886766 :EIG00136: 1.0958216 1.1120977 1.1206002 1.1397367 1.1681162 :EIG00141: 1.1739226 1.1861872 1.1871753 1.1908037 1.1984318 :EIG00146: 1.2022710 1.2132674 1.2177203 1.2201296 1.3605098 :EIG00151: 1.4329660 1.4345180 1.4928892 1.5250374 1.5646491 :EIG00156: 1.6577663 1.6631770 1.6922812 1.6976530 1.6987184 :EIG00161: 1.7073689 1.7125303 1.7271625 1.7559637 1.7776098 :EIG00166: 1.7823418 1.7872241 1.7908916 1.8018373 1.8268954 :EIG00171: 1.8410173 1.8624182 1.8734339 1.8864315 1.9158142 :EIG00176: 1.9334888 1.9499797 1.9565468 1.9665081 1.9916170 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.539712 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9454 1.4775 0.0375 1.9805 1.9820 1.9829 0.2470 0.2751 0.4800 0.2887 0.1868 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4379 5.7786 -1.7143 0.0502 -0.5980 0.0056 -0.5886 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: 0.0852 0.3546 0.1668 0.3700 1.4273 0.6207 0.0319 0.3994 QXX QXY QYY QZZ UP TO R :VZZ001: -1.58006 1.80256 -1.20293 2.78299 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691986 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3684 0.1682 1.7425 1.7390 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6391 4.9430 -0.4500 0.0142 -0.6061 0.0048 -0.6015 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: 0.0457 0.4496 0.2775 0.4551 0.3542 0.4339 0.1634 0.4655 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49870 -9.60311 1.72348 1.77522 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.733045 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0054 0.0171 0.0041 1.3397 1.3296 1.3362 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6239 0.0428 -0.8104 0.0065 -1.2711 0.0018 -1.5267 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: 0.0141 0.3955 3.9627 0.4084 0.0106 0.6069 0.0023 0.5779 QXX QXY QYY QZZ UP TO R :VZZ003: -0.57731 0.08986 0.00694 0.57037 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729361 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3362 1.3358 1.3319 0.0030 0.0026 0.0029 0.0041 0.0033 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: 1.6903 -0.6252 0.0398 -0.8229 0.0061 -1.2964 0.0017 -1.5548 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: 0.0142 0.3916 3.9642 0.4094 0.0097 0.5937 0.0021 0.5616 QXX QXY QYY QZZ UP TO R :VZZ004: 0.04591 -0.44149 -0.42802 0.38210 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.060740 :SUM : SUM OF EIGENVALUES = -75.070463193 :XSUM : SUM OF EIGENVALUES = -107.165286199 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24284562012 Phidc= 5.37662785387 Eimp-TrlogGimp= 2.38903449547 Tr(Sigma*G)/2-Phidc= -4.13378223374 = 8.73929599395 sum_i Sigma_oo(i)*n(i)/2= 4.45229125166 *n/2= 4.69879422643 :EORB -1.21530966746 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.637656898 Ry :2S 001: 2S -38.326712956 Ry :2PP001: 2P* -31.795060001 Ry :2P 001: 2P -31.370991104 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.926609824 1.928579609 -11.769647513 0.000000000 :1S 002: 1S -2844.609216000 Ry :2S 002: 2S -451.594052629 Ry :2PP002: 2P* -425.808312763 Ry :2P 002: 2P -395.442981883 Ry :3S 002: 3S -95.598364186 Ry :3PP002: 3P* -84.732427427 Ry :3P 002: 3P -78.813912599 Ry :3DD002: 3D* -59.792206900 Ry :3D 002: 3D -58.526036860 Ry :4S 002: 4S -18.303513247 Ry :4PP002: 4P* -14.306668437 Ry :4P 002: 4P -13.048856576 Ry :4DD002: 4D* -6.500337017 Ry :4D 002: 4D -6.282200153 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.986491650 11.361131877 24.478468376 0.000000000 :1S 003: 1S -36.453683785 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.552980023 5.832321607 7.600999211 -15.887791017 :1S 004: 1S -36.455999853 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838149 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.602699 0.000000 8473.912068 8571.514767 :RTO002: 2 491.078231 0.000000 537553.490459 538044.568689 :RTO003: 3 14.975022 0.000000 304.059928 319.034950 :RTO004: 4 14.968983 0.000000 304.061446 319.030429 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3664887 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5397117 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903674 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7330446 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293611 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05387 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3028761 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5422614 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903075 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7329388 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293866 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022856 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000777 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001346 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000385 :DIS : CHARGE DISTANCE ( 0.0022856 for atom 1 spin 1) 0.0005150 :BIG check (qbig,qrms,qtot) 0.762D-03 0.725D-03 0.515D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.184553767501825E-008 20 :PLANE: INTERSTITIAL TOTAL 55.58955 DISTAN 0.392D-02 % :CHARG: CLM CHARGE TOTAL 1.27510 DISTAN 0.235D-01 % :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.232D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 109 :INFO : Bounds 0.502D-01 0.200D+00 0.309D+00 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 2.324 RED 1.093 PRED 0.041 NEXT 0.324 :INFO : DMIXM and Projections 0.502D-01 0.324D+00 :DIRP : |BROYD|= 0.545D-02 |PRATT|= 0.519D-03 ANGLE= 63.6 DEGREES :DIRB : |BROYD|= 0.147D-01 |PRATT|= 0.132D-02 ANGLE= 55.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3031519 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5423558 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903098 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7329040 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293212 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74289889 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1.982 -1.883 -0.620 0.000 partial forces :FOR003: 3.ATOM 29.083 -28.364 -6.425 0.000 partial forces :FOR004: 4.ATOM 27.643 -11.086 -18.623 17.159 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.620 0.000 -1.883 partial forces :FCA003: 3.ATOM -6.425 0.000 -28.364 partial forces :FCA004: 4.ATOM -11.086 -18.623 17.159 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 -0.619635806 0.000000000 -1.882969677 partial forces :FGL003: 3.ATOM -6.425469074 0.000000000 -28.364072584 partial forces :FGL004: 4.ATOM -11.085764776 -18.623072030 17.158628942 partial forces ------- LaTiO3.scf0 -------- --------- :ITE132:132. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23819E+00 :EFG001: EFG = -3.17943 *10**21 V / m**2 V20 TOT/SRF= 2.42676 0.05814 V22 TOT/SRF= -0.21909 -0.01139 V22M TOT/SRF= 1.76421 0.02086 V21 TOT/SRF= -0.08526 0.00250 V21M TOT/SRF= -0.18553 -0.00995 -1.62018 1.76421 -0.08526 -3.17943 0.00000 0.00000 1.76421 -1.18200 -0.18553 0.00000 0.36102 0.00000 -0.08526 -0.18553 2.80219 0.00000 0.00000 2.81842 MAIN DIRECTIONS OF THE EFG 1.0000 0.8859 -0.0456 -0.8845 1.0000 -0.0665 -0.0132 0.1069 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 41.6 :ETA001: ASYMM. ETA = 0.77290 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25870E+00 :EFG002: EFG = -10.85343 *10**21 V / m**2 V20 TOT/SRF= 1.54019 0.00547 V22 TOT/SRF= -2.61436 -0.00737 V22M TOT/SRF= -9.61511 -0.03058 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.50359 -9.61511 0.00000 -10.85343 0.00000 0.00000 -9.61511 1.72513 0.00000 0.00000 9.07497 0.00000 0.00000 0.00000 1.77846 0.00000 0.00000 1.77846 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7644 0.0000 0.7644 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67228 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71665E+00 :EFG003: EFG = 1.38751 *10**21 V / m**2 V20 TOT/SRF= 1.20162 0.64346 V22 TOT/SRF= -0.17379 0.10566 V22M TOT/SRF= 0.16098 0.06240 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86755 0.16098 0.00000 -0.93065 0.00000 0.00000 0.16098 -0.51997 0.00000 0.00000 -0.45686 0.00000 0.00000 0.00000 1.38751 0.00000 0.00000 1.38751 MAIN DIRECTIONS OF THE EFG 1.0000 0.3920 0.0000 -0.3920 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 21.4 :ETA003: ASYMM. ETA = 0.34146 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71705E+00 :EFG004: EFG = -1.49587 *10**21 V / m**2 V20 TOT/SRF= 0.50643 0.15829 V22 TOT/SRF= 0.56277 0.29682 V22M TOT/SRF= -0.37306 0.05898 V21 TOT/SRF= 0.88896 0.55275 V21M TOT/SRF= 0.77023 -0.02793 0.27038 -0.37306 0.88896 1.39417 0.00000 0.00000 -0.37306 -0.85516 0.77023 0.00000 0.10170 0.00000 0.88896 0.77023 0.58478 0.00000 0.00000 -1.49587 MAIN DIRECTIONS OF THE EFG 0.7168 1.0000 0.5064 0.2235 -0.8194 1.0000 1.0000 -0.5336 -0.5866 :ANG004: ANGLE WITH OLD X-AXIS = 57.4 :ETA004: ASYMM. ETA = 0.86403 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 12.507265291 -2.813745738 12.186653355 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.271872723 -39.667059677 -30.883418912 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.670248490 -16.963799464 -26.481493386 33.116938460 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1722864E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1722864E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086367E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086367E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9112864E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9112864E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8182631E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8182631E-03 :DEN : DENSITY INTEGRAL = -29861.93130370 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92205 -0.92205 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31378 -0.31378 :VZERO:v0,v0c,v0x -1.81620 -0.92205 -0.89416 v5,v5c,v5x -1.81620 -0.92205 -0.89416 :VZERY:v0,v0c,v0x -1.23887 -0.31378 -0.92509 v5,v5c,v5x -1.23887 -0.31378 -0.92509 :VZERX:v0,v0c,v0x -1.85349 -0.95602 -0.89747 v5,v5c,v5x -1.85349 -0.95602 -0.89747 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5250 E(BOTTOM)= -3.820 E(TOP)= -3.230 2 3 180 LOCAL ORBITAL :E1_0001: E( 1)= -1.7873 E(BOTTOM)= -2.229 E(TOP)= -1.345 1 2 178 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6848 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 184 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3680 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 192 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6022 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 196 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 193 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4693454 -3.4690232 -3.4687272 -3.4684218 -1.7480672 :EIG00006: -1.7477379 -1.7432799 -1.7429608 -1.7338401 -1.7337696 :EIG00011: -1.7307599 -1.7290557 -1.7180310 -1.7153722 -1.7152681 :EIG00016: -1.7126591 -1.6528335 -1.6466720 -1.6451572 -1.6421084 :EIG00021: -0.7231799 -0.6789904 -0.6741025 -0.6600078 -0.6572536 :EIG00026: -0.6528804 -0.6377021 -0.6346775 -0.6218644 -0.6181746 :EIG00031: -0.6049704 -0.6034618 -0.4587730 -0.4571811 -0.4541952 :EIG00036: -0.4508957 -0.4393612 -0.4323540 -0.4303029 -0.4278941 :EIG00041: -0.4254178 -0.3981193 -0.3788390 -0.3767187 0.2629114 :EIG00046: 0.2637646 0.2751723 0.2880441 0.3225653 0.3241700 :EIG00051: 0.3268914 0.3513005 0.3530664 0.3568738 0.3612624 :EIG00056: 0.3639537 0.3746395 0.3795033 0.3854259 0.3903100 :EIG00061: 0.3949712 0.3981015 0.4059876 0.4254429 0.4459965 :EIG00066: 0.4503681 0.4534987 0.4664892 0.4713902 0.4740484 :EIG00071: 0.4909222 0.5029675 0.5072898 0.5101535 0.5156963 :EIG00076: 0.5200166 0.5318631 0.5421203 0.5466989 0.5503944 :EIG00081: 0.7720615 0.7756488 0.7815392 0.7981288 0.8559096 :EIG00086: 0.8657082 0.8793475 0.8841852 0.8907697 0.8925496 :EIG00091: 0.8953605 0.8960605 0.9011070 0.9028323 0.9045753 :EIG00096: 0.9104620 0.9123529 0.9149823 0.9173246 0.9201485 :EIG00101: 0.9203460 0.9223983 0.9235947 0.9255327 0.9259397 :EIG00106: 0.9293173 0.9316592 0.9317928 0.9337433 0.9347602 :EIG00111: 0.9352978 0.9365957 0.9377682 0.9407408 0.9415071 :EIG00116: 0.9424798 0.9440193 0.9463461 0.9486828 0.9563456 :EIG00121: 0.9572434 0.9703824 0.9790650 0.9809097 0.9878605 :EIG00126: 0.9973869 0.9979858 1.0032235 1.0155579 1.0239063 :EIG00131: 1.0614167 1.0705919 1.0827613 1.0844926 1.0887220 :EIG00136: 1.0958246 1.1120781 1.1206040 1.1397176 1.1680919 :EIG00141: 1.1739040 1.1861443 1.1871373 1.1907170 1.1984611 :EIG00146: 1.2023634 1.2132433 1.2176825 1.2201037 1.3604792 :EIG00151: 1.4329357 1.4344974 1.4928600 1.5250156 1.5646163 :EIG00156: 1.6577654 1.6631081 1.6922604 1.6976434 1.6987057 :EIG00161: 1.7073577 1.7124998 1.7271602 1.7559326 1.7775858 :EIG00166: 1.7823427 1.7872335 1.7908648 1.8018438 1.8269082 :EIG00171: 1.8409476 1.8624148 1.8734345 1.8864477 1.9157991 :EIG00176: 1.9334820 1.9499532 1.9565328 1.9664811 1.9915686 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.539410 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9454 1.4772 0.0375 1.9805 1.9820 1.9829 0.2468 0.2751 0.4800 0.2886 0.1866 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4378 5.7786 -1.7142 0.0502 -0.5980 0.0056 -0.5886 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: 0.0852 0.3545 0.1668 0.3699 1.4270 0.6207 0.0319 0.3995 QXX QXY QYY QZZ UP TO R :VZZ001: -1.60174 1.79425 -1.19505 2.79678 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.692016 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2206 0.3684 0.1682 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6391 4.9431 -0.4500 0.0142 -0.6061 0.0048 -0.6015 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: 0.0457 0.4496 0.2775 0.4551 0.3542 0.4338 0.1634 0.4656 QXX QXY QYY QZZ UP TO R :VZZ002: -3.50457 -9.60356 1.72140 1.78316 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732829 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0052 0.0171 0.0041 1.3396 1.3295 1.3361 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6238 0.0427 -0.8104 0.0065 -1.2711 0.0018 -1.5265 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: 0.0141 0.3956 3.9625 0.4083 0.0106 0.6070 0.0023 0.5778 QXX QXY QYY QZZ UP TO R :VZZ003: -0.57519 0.08971 0.00927 0.56592 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729600 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0042 0.0158 0.0039 1.3363 1.3359 1.3320 0.0030 0.0026 0.0029 0.0041 0.0033 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: 1.6903 -0.6253 0.0398 -0.8229 0.0061 -1.2964 0.0017 -1.5548 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: 0.0142 0.3917 3.9644 0.4095 0.0097 0.5938 0.0021 0.5615 QXX QXY QYY QZZ UP TO R :VZZ004: 0.04491 -0.44187 -0.42895 0.38404 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.060189 :SUM : SUM OF EIGENVALUES = -75.070275012 :XSUM : SUM OF EIGENVALUES = -107.165771771 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24284562012 Phidc= 5.37662785387 Eimp-TrlogGimp= 2.38903449547 Tr(Sigma*G)/2-Phidc= -4.13378223374 = 8.73929599395 sum_i Sigma_oo(i)*n(i)/2= 4.45229125166 *n/2= 4.69879422643 :EORB -1.21530966746 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.637378309 Ry :2S 001: 2S -38.326524407 Ry :2PP001: 2P* -31.794860446 Ry :2P 001: 2P -31.370792260 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 12.706934242 0.971547722 -12.669738468 0.000000000 :1S 002: 1S -2844.609257150 Ry :2S 002: 2S -451.594093679 Ry :2PP002: 2P* -425.808353595 Ry :2P 002: 2P -395.443022771 Ry :3S 002: 3S -95.598405096 Ry :3PP002: 3P* -84.732468446 Ry :3P 002: 3P -78.813953378 Ry :3DD002: 3D* -59.792248043 Ry :3D 002: 3D -58.526077956 Ry :4S 002: 4S -18.303542668 Ry :4PP002: 4P* -14.306697656 Ry :4P 002: 4P -13.048885397 Ry :4DD002: 4D* -6.500365281 Ry :4D 002: 4D -6.282228302 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.932164496 11.262742201 24.464098645 0.000000000 :1S 003: 1S -36.453509346 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.490281938 5.806162444 7.576391941 -15.835949260 :1S 004: 1S -36.456129333 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838150 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.601817 0.000000 8473.911015 8571.512832 :RTO002: 2 491.081453 0.000000 537553.491457 538044.572910 :RTO003: 3 14.974951 0.000000 304.059862 319.034813 :RTO004: 4 14.969390 0.000000 304.061476 319.030866 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3663120 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5394101 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903976 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7328293 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7295998 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05366 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3031519 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5423558 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903098 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7329040 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293212 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027905 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001216 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002235 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003215 :DIS : CHARGE DISTANCE ( 0.0027905 for atom 1 spin 1) 0.0007557 :BIG check (qbig,qrms,qtot) 0.930D-03 0.898D-03 0.756D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 9.991080176779284E-009 20 :PLANE: INTERSTITIAL TOTAL 55.58804 DISTAN 0.360D-02 % :CHARG: CLM CHARGE TOTAL 1.27510 DISTAN 0.211D-01 % :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.232D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 110 :INFO : Bounds 0.557D-01 0.200D+00 0.281D+00 0.557D-01 :DIRM : MEMORY 8/8 RESCALE 2.322 RED 0.901 PRED 0.324 NEXT 0.356 :INFO : DMIXM and Projections 0.557D-01 0.356D+00 :DIRP : |BROYD|= 0.179D-02 |PRATT|= 0.529D-03 ANGLE= 49.5 DEGREES :DIRB : |BROYD|= 0.504D-02 |PRATT|= 0.132D-02 ANGLE= 49.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3048371 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5420295 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6904550 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7328094 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292485 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74330836 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1.904 -1.842 -0.483 0.000 partial forces :FOR003: 3.ATOM 29.121 -28.404 -6.419 0.000 partial forces :FOR004: 4.ATOM 27.938 -11.158 -18.905 17.281 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.483 0.000 -1.842 partial forces :FCA003: 3.ATOM -6.419 0.000 -28.404 partial forces :FCA004: 4.ATOM -11.158 -18.905 17.281 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 -0.483085113 0.000000000 -1.842198016 partial forces :FGL003: 3.ATOM -6.419320267 0.000000000 -28.404317476 partial forces :FGL004: 4.ATOM -11.157637020 -18.905101445 17.280989200 partial forces ------- LaTiO3.scf0 -------- --------- :ITE133:133. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23813E+00 :EFG001: EFG = -3.17183 *10**21 V / m**2 V20 TOT/SRF= 2.41496 0.05793 V22 TOT/SRF= -0.21034 -0.01123 V22M TOT/SRF= 1.76427 0.02089 V21 TOT/SRF= -0.08022 0.00256 V21M TOT/SRF= -0.19362 -0.01014 -1.60461 1.76427 -0.08022 -3.17183 0.00000 0.00000 1.76427 -1.18394 -0.19362 0.00000 0.36630 0.00000 -0.08022 -0.19362 2.78855 0.00000 0.00000 2.80553 MAIN DIRECTIONS OF THE EFG 1.0000 0.8907 -0.0457 -0.8890 1.0000 -0.0687 -0.0154 0.1094 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 41.7 :ETA001: ASYMM. ETA = 0.76903 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25877E+00 :EFG002: EFG = -10.85103 *10**21 V / m**2 V20 TOT/SRF= 1.54280 0.00547 V22 TOT/SRF= -2.60801 -0.00745 V22M TOT/SRF= -9.61279 -0.03058 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49874 -9.61279 0.00000 -10.85103 0.00000 0.00000 -9.61279 1.71727 0.00000 0.00000 9.06956 0.00000 0.00000 0.00000 1.78147 0.00000 0.00000 1.78147 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7648 0.0000 0.7648 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67165 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71667E+00 :EFG003: EFG = 1.37837 *10**21 V / m**2 V20 TOT/SRF= 1.19370 0.64348 V22 TOT/SRF= -0.17177 0.10562 V22M TOT/SRF= 0.16080 0.06239 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86095 0.16080 0.00000 -0.92447 0.00000 0.00000 0.16080 -0.51741 0.00000 0.00000 -0.45389 0.00000 0.00000 0.00000 1.37837 0.00000 0.00000 1.37837 MAIN DIRECTIONS OF THE EFG 1.0000 0.3950 0.0000 -0.3950 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 21.6 :ETA003: ASYMM. ETA = 0.34141 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71705E+00 :EFG004: EFG = -1.49059 *10**21 V / m**2 V20 TOT/SRF= 0.50361 0.15848 V22 TOT/SRF= 0.56002 0.29681 V22M TOT/SRF= -0.37252 0.05899 V21 TOT/SRF= 0.88067 0.55286 V21M TOT/SRF= 0.77022 -0.02794 0.26926 -0.37252 0.88067 1.38438 0.00000 0.00000 -0.37252 -0.85078 0.77022 0.00000 0.10621 0.00000 0.88067 0.77022 0.58152 0.00000 0.00000 -1.49059 MAIN DIRECTIONS OF THE EFG 0.7144 1.0000 0.5051 0.2255 -0.8161 1.0000 1.0000 -0.5304 -0.5864 :ANG004: ANGLE WITH OLD X-AXIS = 57.5 :ETA004: ASYMM. ETA = 0.85749 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 8.522378946 -2.977364923 7.985376698 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.823458100 -40.296827253 -30.970786342 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.428599732 -17.116014334 -26.161465162 32.960240708 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1722893E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1722893E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086373E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086373E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9124684E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9124684E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8191333E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8191333E-03 :DEN : DENSITY INTEGRAL = -29861.93112581 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92213 -0.92213 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31390 -0.31390 :VZERO:v0,v0c,v0x -1.81629 -0.92213 -0.89416 v5,v5c,v5x -1.81629 -0.92213 -0.89416 :VZERY:v0,v0c,v0x -1.23901 -0.31390 -0.92511 v5,v5c,v5x -1.23901 -0.31390 -0.92511 :VZERX:v0,v0c,v0x -1.85354 -0.95604 -0.89750 v5,v5c,v5x -1.85354 -0.95604 -0.89750 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5253 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 180 LOCAL ORBITAL :E1_0001: E( 1)= -1.7876 E(BOTTOM)= -2.230 E(TOP)= -1.345 1 2 176 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6847 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 189 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 198 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6022 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 193 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 195 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4696565 -3.4693343 -3.4690384 -3.4687330 -1.7483230 :EIG00006: -1.7479937 -1.7435361 -1.7432184 -1.7341212 -1.7340705 :EIG00011: -1.7310716 -1.7293565 -1.7183347 -1.7156684 -1.7155820 :EIG00016: -1.7129684 -1.6527148 -1.6465638 -1.6450368 -1.6419879 :EIG00021: -0.7231647 -0.6789860 -0.6740878 -0.6599947 -0.6572345 :EIG00026: -0.6528696 -0.6376975 -0.6346792 -0.6218659 -0.6181714 :EIG00031: -0.6049831 -0.6034709 -0.4586804 -0.4570884 -0.4540966 :EIG00036: -0.4507992 -0.4392516 -0.4322507 -0.4302001 -0.4277920 :EIG00041: -0.4253292 -0.3980466 -0.3787539 -0.3766332 0.2628955 :EIG00046: 0.2637596 0.2751411 0.2880274 0.3225018 0.3241237 :EIG00051: 0.3268304 0.3513038 0.3530700 0.3568705 0.3612498 :EIG00056: 0.3639482 0.3746309 0.3794857 0.3854167 0.3903047 :EIG00061: 0.3949700 0.3980875 0.4059938 0.4254340 0.4459949 :EIG00066: 0.4503580 0.4535025 0.4664932 0.4714010 0.4740534 :EIG00071: 0.4909292 0.5029753 0.5072952 0.5101506 0.5156872 :EIG00076: 0.5200141 0.5318636 0.5421158 0.5467000 0.5503950 :EIG00081: 0.7719172 0.7755078 0.7813628 0.7979385 0.8557854 :EIG00086: 0.8655712 0.8792825 0.8840846 0.8908292 0.8925026 :EIG00091: 0.8953552 0.8960618 0.9011770 0.9028128 0.9046859 :EIG00096: 0.9105607 0.9124322 0.9150888 0.9174410 0.9202631 :EIG00101: 0.9204718 0.9225147 0.9237036 0.9255634 0.9260471 :EIG00106: 0.9294208 0.9317680 0.9319041 0.9337842 0.9348750 :EIG00111: 0.9353942 0.9366565 0.9378849 0.9408312 0.9415980 :EIG00116: 0.9425684 0.9441188 0.9464300 0.9486452 0.9562756 :EIG00121: 0.9572940 0.9703707 0.9789914 0.9807672 0.9877148 :EIG00126: 0.9973349 0.9979959 1.0032056 1.0154582 1.0239641 :EIG00131: 1.0614550 1.0706540 1.0828312 1.0843458 1.0887419 :EIG00136: 1.0958545 1.1120727 1.1205850 1.1397140 1.1681679 :EIG00141: 1.1739917 1.1860211 1.1871523 1.1905345 1.1984066 :EIG00146: 1.2022877 1.2132962 1.2177368 1.2201728 1.3605103 :EIG00151: 1.4329751 1.4345403 1.4928939 1.5250475 1.5646447 :EIG00156: 1.6578004 1.6631421 1.6922637 1.6976460 1.6987110 :EIG00161: 1.7073640 1.7125027 1.7272027 1.7559287 1.7775786 :EIG00166: 1.7823817 1.7872327 1.7908634 1.8018338 1.8269268 :EIG00171: 1.8409243 1.8624139 1.8734390 1.8864614 1.9158042 :EIG00176: 1.9334960 1.9499442 1.9565427 1.9664991 1.9915655 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.540039 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4777 0.0375 1.9805 1.9821 1.9829 0.2448 0.2736 0.4853 0.2880 0.1859 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4381 5.7787 -1.7145 0.0502 -0.5980 0.0056 -0.5886 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: 0.0852 0.3534 0.1668 0.3692 1.4275 0.6199 0.0319 0.3999 QXX QXY QYY QZZ UP TO R :VZZ001: -1.59891 1.91201 -1.29407 2.89298 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691773 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3683 0.1681 1.7425 1.7390 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6390 4.9430 -0.4499 0.0142 -0.6061 0.0048 -0.6015 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: 0.0457 0.4498 0.2776 0.4554 0.3540 0.4337 0.1633 0.4660 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49954 -9.60849 1.71775 1.78180 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.733043 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0054 0.0171 0.0041 1.3396 1.3297 1.3361 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6238 0.0428 -0.8103 0.0065 -1.2711 0.0018 -1.5267 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: 0.0141 0.3962 3.9626 0.4084 0.0106 0.6072 0.0023 0.5782 QXX QXY QYY QZZ UP TO R :VZZ003: -0.57499 0.09117 -0.00099 0.57598 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729414 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3362 1.3360 1.3319 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8227 0.0061 -1.2964 0.0017 -1.5549 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: 0.0142 0.3916 3.9642 0.4096 0.0097 0.5929 0.0021 0.5606 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05182 -0.43430 -0.43900 0.38718 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.061646 :SUM : SUM OF EIGENVALUES = -75.077101394 :XSUM : SUM OF EIGENVALUES = -107.150464715 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24277670546 Phidc= 5.38221940997 Eimp-TrlogGimp= 2.30242962293 Tr(Sigma*G)/2-Phidc= -4.13944270451 = 8.73882914369 sum_i Sigma_oo(i)*n(i)/2= 4.43584628806 *n/2= 4.70342958376 :EORB -1.21697381531 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.637900432 Ry :2S 001: 2S -38.326993887 Ry :2PP001: 2P* -31.795337014 Ry :2P 001: 2P -31.371268344 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 8.852575083 0.932990953 -8.803272885 0.000000000 :1S 002: 1S -2844.609085371 Ry :2S 002: 2S -451.593941581 Ry :2PP002: 2P* -425.808198289 Ry :2P 002: 2P -395.442868649 Ry :3S 002: 3S -95.598269691 Ry :3PP002: 3P* -84.732332210 Ry :3P 002: 3P -78.813817807 Ry :3DD002: 3D* -59.792111033 Ry :3D 002: 3D -58.525941198 Ry :4S 002: 4S -18.303410299 Ry :4PP002: 4P* -14.306564360 Ry :4P 002: 4P -13.048751222 Ry :4DD002: 4D* -6.500229754 Ry :4D 002: 4D -6.282092559 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.028677019 11.322761642 24.542706660 0.000000000 :1S 003: 1S -36.453511202 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.393790418 5.844481021 7.484658550 -15.752887161 :1S 004: 1S -36.456091229 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838148 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.604450 0.000000 8473.911660 8571.516110 :RTO002: 2 491.068168 0.000000 537553.489353 538044.557521 :RTO003: 3 14.975061 0.000000 304.059817 319.034878 :RTO004: 4 14.969124 0.000000 304.061356 319.030480 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3668766 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5400387 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901543 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7330434 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294141 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05514 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3048371 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5420295 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6904550 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7328094 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292485 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017218 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002653 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002136 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001506 :DIS : CHARGE DISTANCE ( 0.0017218 for atom 1 spin 1) 0.0005004 :BIG check (qbig,qrms,qtot) 0.574D-03 0.559D-03 0.500D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.020936063136278E-008 20 :PLANE: INTERSTITIAL TOTAL 55.59119 DISTAN 0.511D-02 % :CHARG: CLM CHARGE TOTAL 1.27510 DISTAN 0.313D-01 % :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.232D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 111 :INFO : Bounds 0.378D-01 0.200D+00 0.390D+00 0.378D-01 :DIRM : MEMORY 8/8 RESCALE 2.324 RED 1.475 PRED 0.356 NEXT 0.257 :INFO : DMIXM and Projections 0.378D-01 0.257D+00 :DIRP : |BROYD|= 0.839D-03 |PRATT|= 0.510D-03 ANGLE= 120.2 DEGREES :DIRB : |BROYD|= 0.247D-02 |PRATT|= 0.132D-02 ANGLE= 119.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3055466 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5420238 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903880 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327445 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292285 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74457448 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 2.202 -2.044 -0.818 0.000 partial forces :FOR003: 3.ATOM 29.679 -28.974 -6.428 0.000 partial forces :FOR004: 4.ATOM 27.784 -11.272 -18.677 17.207 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.818 0.000 -2.044 partial forces :FCA003: 3.ATOM -6.428 0.000 -28.974 partial forces :FCA004: 4.ATOM -11.272 -18.677 17.207 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 -0.817896187 0.000000000 -2.044373970 partial forces :FGL003: 3.ATOM -6.428079682 0.000000000 -28.974065611 partial forces :FGL004: 4.ATOM -11.271533313 -18.676806612 17.207353547 partial forces ------- LaTiO3.scf0 -------- --------- :ITE134:134. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23816E+00 :EFG001: EFG = -3.17204 *10**21 V / m**2 V20 TOT/SRF= 2.41983 0.05802 V22 TOT/SRF= -0.22016 -0.01148 V22M TOT/SRF= 1.76063 0.02079 V21 TOT/SRF= -0.08395 0.00247 V21M TOT/SRF= -0.18602 -0.00995 -1.61725 1.76063 -0.08395 -3.17204 0.00000 0.00000 1.76063 -1.17693 -0.18602 0.00000 0.36162 0.00000 -0.08395 -0.18602 2.79418 0.00000 0.00000 2.81041 MAIN DIRECTIONS OF THE EFG 1.0000 0.8852 -0.0455 -0.8837 1.0000 -0.0667 -0.0135 0.1070 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 41.6 :ETA001: ASYMM. ETA = 0.77199 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25877E+00 :EFG002: EFG = -10.85050 *10**21 V / m**2 V20 TOT/SRF= 1.54240 0.00544 V22 TOT/SRF= -2.60846 -0.00742 V22M TOT/SRF= -9.61236 -0.03058 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49896 -9.61236 0.00000 -10.85050 0.00000 0.00000 -9.61236 1.71796 0.00000 0.00000 9.06950 0.00000 0.00000 0.00000 1.78101 0.00000 0.00000 1.78101 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7648 0.0000 0.7648 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67172 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71663E+00 :EFG003: EFG = 1.37813 *10**21 V / m**2 V20 TOT/SRF= 1.19349 0.64354 V22 TOT/SRF= -0.17208 0.10565 V22M TOT/SRF= 0.16046 0.06239 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86114 0.16046 0.00000 -0.92435 0.00000 0.00000 0.16046 -0.51698 0.00000 0.00000 -0.45378 0.00000 0.00000 0.00000 1.37813 0.00000 0.00000 1.37813 MAIN DIRECTIONS OF THE EFG 1.0000 0.3939 0.0000 -0.3939 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 21.5 :ETA003: ASYMM. ETA = 0.34146 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71708E+00 :EFG004: EFG = -1.49108 *10**21 V / m**2 V20 TOT/SRF= 0.50361 0.15836 V22 TOT/SRF= 0.55928 0.29678 V22M TOT/SRF= -0.37305 0.05898 V21 TOT/SRF= 0.88132 0.55283 V21M TOT/SRF= 0.77058 -0.02792 0.26852 -0.37305 0.88132 1.38475 0.00000 0.00000 -0.37305 -0.85004 0.77058 0.00000 0.10633 0.00000 0.88132 0.77058 0.58152 0.00000 0.00000 -1.49108 MAIN DIRECTIONS OF THE EFG 0.7142 1.0000 0.5060 0.2256 -0.8170 1.0000 1.0000 -0.5298 -0.5869 :ANG004: ANGLE WITH OLD X-AXIS = 57.5 :ETA004: ASYMM. ETA = 0.85737 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.002167718 -3.088016453 9.513543685 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.585979776 -39.905095841 -31.088979974 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.358569775 -16.997370600 -26.138659810 32.943280166 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1722771E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1722771E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086537E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086537E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9122707E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9122707E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8193441E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8193441E-03 :DEN : DENSITY INTEGRAL = -29861.92725947 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92213 -0.92213 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31386 -0.31386 :VZERO:v0,v0c,v0x -1.81630 -0.92213 -0.89418 v5,v5c,v5x -1.81630 -0.92213 -0.89418 :VZERY:v0,v0c,v0x -1.23898 -0.31386 -0.92512 v5,v5c,v5x -1.23898 -0.31386 -0.92512 :VZERX:v0,v0c,v0x -1.85358 -0.95608 -0.89750 v5,v5c,v5x -1.85358 -0.95608 -0.89750 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5253 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 185 LOCAL ORBITAL :E1_0001: E( 1)= -1.7876 E(BOTTOM)= -2.230 E(TOP)= -1.345 1 2 179 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6847 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 186 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3679 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 194 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 98 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6023 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 195 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 193 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4696447 -3.4693224 -3.4690265 -3.4687212 -1.7483231 :EIG00006: -1.7479943 -1.7435387 -1.7432197 -1.7341171 -1.7340452 :EIG00011: -1.7310316 -1.7293339 -1.7183220 -1.7156708 -1.7155494 :EIG00016: -1.7129535 -1.6527324 -1.6465817 -1.6450546 -1.6420058 :EIG00021: -0.7231528 -0.6789996 -0.6741119 -0.6600149 -0.6572803 :EIG00026: -0.6528890 -0.6376844 -0.6346818 -0.6218700 -0.6182161 :EIG00031: -0.6049743 -0.6035090 -0.4586866 -0.4571010 -0.4541113 :EIG00036: -0.4508125 -0.4392612 -0.4322685 -0.4302150 -0.4278130 :EIG00041: -0.4253483 -0.3980549 -0.3787661 -0.3766440 0.2628933 :EIG00046: 0.2637733 0.2751555 0.2879770 0.3225292 0.3240925 :EIG00051: 0.3268480 0.3513001 0.3530715 0.3568797 0.3612634 :EIG00056: 0.3639401 0.3746101 0.3794808 0.3854264 0.3902958 :EIG00061: 0.3949394 0.3980857 0.4059936 0.4253848 0.4459588 :EIG00066: 0.4503038 0.4534713 0.4664756 0.4713434 0.4740464 :EIG00071: 0.4908991 0.5029558 0.5072673 0.5101607 0.5157015 :EIG00076: 0.5200276 0.5318592 0.5421082 0.5466741 0.5503825 :EIG00081: 0.7719221 0.7755030 0.7813922 0.7979637 0.8557736 :EIG00086: 0.8655889 0.8792790 0.8840737 0.8908195 0.8924976 :EIG00091: 0.8953412 0.8960581 0.9011630 0.9028169 0.9046689 :EIG00096: 0.9105442 0.9124131 0.9150730 0.9174244 0.9202482 :EIG00101: 0.9204528 0.9224948 0.9236834 0.9255412 0.9260296 :EIG00106: 0.9294022 0.9317493 0.9318871 0.9337791 0.9348555 :EIG00111: 0.9353782 0.9366368 0.9378661 0.9408138 0.9415799 :EIG00116: 0.9425521 0.9441037 0.9464113 0.9486418 0.9562851 :EIG00121: 0.9572830 0.9703574 0.9789960 0.9807850 0.9877117 :EIG00126: 0.9973352 0.9979917 1.0032003 1.0154394 1.0239542 :EIG00131: 1.0614495 1.0706415 1.0828200 1.0843284 1.0887307 :EIG00136: 1.0958469 1.1120704 1.1205832 1.1397116 1.1681604 :EIG00141: 1.1739814 1.1860404 1.1871511 1.1905677 1.1983990 :EIG00146: 1.2022680 1.2132900 1.2177329 1.2201643 1.3605074 :EIG00151: 1.4329760 1.4345331 1.4928922 1.5250419 1.5646431 :EIG00156: 1.6577870 1.6631521 1.6922627 1.6976442 1.6987062 :EIG00161: 1.7073590 1.7125077 1.7271982 1.7559311 1.7775730 :EIG00166: 1.7823746 1.7872250 1.7908626 1.8018288 1.8269200 :EIG00171: 1.8409390 1.8624087 1.8734314 1.8864486 1.9158037 :EIG00176: 1.9334934 1.9499533 1.9565439 1.9665064 1.9915765 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.539907 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9454 1.4776 0.0375 1.9805 1.9820 1.9829 0.2448 0.2736 0.4852 0.2880 0.1859 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4381 5.7787 -1.7145 0.0502 -0.5980 0.0056 -0.5886 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: 0.0852 0.3533 0.1668 0.3691 1.4274 0.6199 0.0319 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: -1.59566 1.91365 -1.29496 2.89062 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691732 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1681 1.7425 1.7390 1.7390 0.0639 0.0804 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6390 4.9429 -0.4499 0.0142 -0.6061 0.0048 -0.6015 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: 0.0457 0.4498 0.2776 0.4554 0.3540 0.4338 0.1633 0.4660 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49884 -9.60778 1.71942 1.77942 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.733254 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0056 0.0171 0.0041 1.3397 1.3297 1.3361 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6239 0.0428 -0.8103 0.0065 -1.2711 0.0018 -1.5267 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: 0.0141 0.3962 3.9628 0.4083 0.0106 0.6072 0.0023 0.5782 QXX QXY QYY QZZ UP TO R :VZZ003: -0.57521 0.09125 -0.00145 0.57666 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729429 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3362 1.3360 1.3319 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8228 0.0061 -1.2965 0.0017 -1.5549 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: 0.0142 0.3916 3.9642 0.4096 0.0097 0.5929 0.0021 0.5606 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05169 -0.43419 -0.43844 0.38676 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.061533 :SUM : SUM OF EIGENVALUES = -75.078359391 :XSUM : SUM OF EIGENVALUES = -107.152345557 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24277670546 Phidc= 5.38221940997 Eimp-TrlogGimp= 2.30242962293 Tr(Sigma*G)/2-Phidc= -4.13944270451 = 8.73882914369 sum_i Sigma_oo(i)*n(i)/2= 4.43584628806 *n/2= 4.70342958376 :EORB -1.21697381531 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.637908420 Ry :2S 001: 2S -38.326984551 Ry :2PP001: 2P* -31.795329519 Ry :2P 001: 2P -31.371260746 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 10.248222028 1.117568780 -10.187104337 0.000000000 :1S 002: 1S -2844.609075545 Ry :2S 002: 2S -451.593935126 Ry :2PP002: 2P* -425.808190927 Ry :2P 002: 2P -395.442861616 Ry :3S 002: 3S -95.598275044 Ry :3PP002: 3P* -84.732337011 Ry :3P 002: 3P -78.813823208 Ry :3DD002: 3D* -59.792114624 Ry :3D 002: 3D -58.525945006 Ry :4S 002: 4S -18.303428261 Ry :4PP002: 4P* -14.306582758 Ry :4P 002: 4P -13.048770271 Ry :4DD002: 4D* -6.500249648 Ry :4D 002: 4D -6.282112624 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.018882445 11.215209177 24.581275224 0.000000000 :1S 003: 1S -36.453661795 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.363439254 5.814070838 7.473958817 -15.733798687 :1S 004: 1S -36.456108806 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838148 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.604216 0.000000 8473.911795 8571.516010 :RTO002: 2 491.067158 0.000000 537553.486186 538044.553344 :RTO003: 3 14.975552 0.000000 304.059886 319.035438 :RTO004: 4 14.969415 0.000000 304.061389 319.030804 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3663415 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5399069 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901134 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7332541 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294287 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05487 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3055466 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5420238 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903880 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327445 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292285 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018073 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002535 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004833 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001926 :DIS : CHARGE DISTANCE ( 0.0018073 for atom 1 spin 1) 0.0005858 :BIG check (qbig,qrms,qtot) 0.602D-03 0.603D-03 0.586D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.197925701163114E-008 20 :PLANE: INTERSTITIAL TOTAL 55.59104 DISTAN 0.533D-02 % :CHARG: CLM CHARGE TOTAL 1.27510 DISTAN 0.330D-01 % :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.233D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 112 :INFO : Bounds 0.359D-01 0.200D+00 0.474D+00 0.359D-01 :DIRM : MEMORY 8/8 RESCALE 2.332 RED 1.054 PRED 0.257 NEXT 0.211 :INFO : DMIXM and Projections 0.359D-01 0.211D+00 :DIRP : |BROYD|= 0.122D-02 |PRATT|= 0.507D-03 ANGLE= 60.6 DEGREES :DIRB : |BROYD|= 0.317D-02 |PRATT|= 0.132D-02 ANGLE= 64.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.036 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3044577 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5419693 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6905079 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7328454 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292815 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74467016 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 2.082 -1.970 -0.674 0.000 partial forces :FOR003: 3.ATOM 29.419 -28.690 -6.508 0.000 partial forces :FOR004: 4.ATOM 27.742 -11.183 -18.665 17.209 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.674 0.000 -1.970 partial forces :FCA003: 3.ATOM -6.508 0.000 -28.690 partial forces :FCA004: 4.ATOM -11.183 -18.665 17.209 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 -0.673560652 0.000000000 -1.970447673 partial forces :FGL003: 3.ATOM -6.507704750 0.000000000 -28.689886664 partial forces :FGL004: 4.ATOM -11.183299762 -18.664700993 17.209481479 partial forces ------- LaTiO3.scf0 -------- --------- :ITE135:135. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23810E+00 :EFG001: EFG = -3.16774 *10**21 V / m**2 V20 TOT/SRF= 2.41198 0.05795 V22 TOT/SRF= -0.21038 -0.01128 V22M TOT/SRF= 1.76192 0.02087 V21 TOT/SRF= -0.08215 0.00251 V21M TOT/SRF= -0.19278 -0.01013 -1.60294 1.76192 -0.08215 -3.16774 0.00000 0.00000 1.76192 -1.18218 -0.19278 0.00000 0.36557 0.00000 -0.08215 -0.19278 2.78512 0.00000 0.00000 2.80217 MAIN DIRECTIONS OF THE EFG 1.0000 0.8905 -0.0462 -0.8888 1.0000 -0.0688 -0.0150 0.1099 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 41.7 :ETA001: ASYMM. ETA = 0.76919 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25879E+00 :EFG002: EFG = -10.85406 *10**21 V / m**2 V20 TOT/SRF= 1.54420 0.00547 V22 TOT/SRF= -2.60374 -0.00748 V22M TOT/SRF= -9.61625 -0.03059 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49528 -9.61625 0.00000 -10.85406 0.00000 0.00000 -9.61625 1.71219 0.00000 0.00000 9.07097 0.00000 0.00000 0.00000 1.78309 0.00000 0.00000 1.78309 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7652 0.0000 0.7652 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67144 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71668E+00 :EFG003: EFG = 1.38546 *10**21 V / m**2 V20 TOT/SRF= 1.19984 0.64354 V22 TOT/SRF= -0.16833 0.10564 V22M TOT/SRF= 0.15975 0.06237 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86106 0.15975 0.00000 -0.92479 0.00000 0.00000 0.15975 -0.52440 0.00000 0.00000 -0.46067 0.00000 0.00000 0.00000 1.38546 0.00000 0.00000 1.38546 MAIN DIRECTIONS OF THE EFG 1.0000 0.3990 0.0000 -0.3990 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 21.8 :ETA003: ASYMM. ETA = 0.33500 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71706E+00 :EFG004: EFG = -1.49315 *10**21 V / m**2 V20 TOT/SRF= 0.50406 0.15854 V22 TOT/SRF= 0.56286 0.29680 V22M TOT/SRF= -0.37242 0.05901 V21 TOT/SRF= 0.88541 0.55289 V21M TOT/SRF= 0.76946 -0.02795 0.27184 -0.37242 0.88541 1.38961 0.00000 0.00000 -0.37242 -0.85388 0.76946 0.00000 0.10354 0.00000 0.88541 0.76946 0.58204 0.00000 0.00000 -1.49315 MAIN DIRECTIONS OF THE EFG 0.7175 1.0000 0.5051 0.2239 -0.8184 1.0000 1.0000 -0.5343 -0.5863 :ANG004: ANGLE WITH OLD X-AXIS = 57.4 :ETA004: ASYMM. ETA = 0.86131 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 6.439951837 -2.523243979 5.925050168 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 51.032195095 -40.619369582 -30.892584077 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.377523080 -17.195739337 -26.079383848 32.913399818 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1723419E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1723419E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086448E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086448E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9118242E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9118242E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8185747E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8185747E-03 :DEN : DENSITY INTEGRAL = -29861.92188133 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92215 -0.92215 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31393 -0.31393 :VZERO:v0,v0c,v0x -1.81630 -0.92215 -0.89415 v5,v5c,v5x -1.81630 -0.92215 -0.89415 :VZERY:v0,v0c,v0x -1.23904 -0.31393 -0.92512 v5,v5c,v5x -1.23904 -0.31393 -0.92512 :VZERX:v0,v0c,v0x -1.85355 -0.95607 -0.89748 v5,v5c,v5x -1.85355 -0.95607 -0.89748 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5254 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 176 LOCAL ORBITAL :E1_0001: E( 1)= -1.7877 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 178 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 187 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 195 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 99 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6022 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 195 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 198 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4697568 -3.4694346 -3.4691386 -3.4688333 -1.7484240 :EIG00006: -1.7480951 -1.7436382 -1.7433205 -1.7342133 -1.7341599 :EIG00011: -1.7311577 -1.7294471 -1.7184221 -1.7157607 -1.7156639 :EIG00016: -1.7130565 -1.6526874 -1.6465399 -1.6450092 -1.6419603 :EIG00021: -0.7231493 -0.6789725 -0.6740731 -0.6599801 -0.6572187 :EIG00026: -0.6528551 -0.6376823 -0.6346656 -0.6218529 -0.6181588 :EIG00031: -0.6049704 -0.6034604 -0.4586570 -0.4570648 -0.4540725 :EIG00036: -0.4507762 -0.4392258 -0.4322247 -0.4301745 -0.4277663 :EIG00041: -0.4253061 -0.3980257 -0.3787299 -0.3766094 0.2628983 :EIG00046: 0.2637680 0.2751387 0.2880220 0.3224918 0.3241084 :EIG00051: 0.3268190 0.3513147 0.3530808 0.3568796 0.3612587 :EIG00056: 0.3639564 0.3746386 0.3794904 0.3854261 0.3903141 :EIG00061: 0.3949769 0.3980960 0.4060062 0.4254422 0.4460071 :EIG00066: 0.4503598 0.4535156 0.4665094 0.4714134 0.4740690 :EIG00071: 0.4909450 0.5029916 0.5073104 0.5101639 0.5156974 :EIG00076: 0.5200281 0.5318788 0.5421278 0.5467117 0.5504090 :EIG00081: 0.7718734 0.7754606 0.7813154 0.7978845 0.8557414 :EIG00086: 0.8655357 0.8792621 0.8840448 0.8908383 0.8924802 :EIG00091: 0.8953417 0.8960531 0.9011882 0.9028032 0.9047064 :EIG00096: 0.9105790 0.9124424 0.9151058 0.9174597 0.9202824 :EIG00101: 0.9204932 0.9225347 0.9237219 0.9255569 0.9260641 :EIG00106: 0.9294379 0.9317874 0.9319247 0.9337875 0.9348949 :EIG00111: 0.9354092 0.9366607 0.9379060 0.9408459 0.9416119 :EIG00116: 0.9425812 0.9441335 0.9464415 0.9486268 0.9562539 :EIG00121: 0.9573027 0.9703619 0.9789661 0.9807253 0.9876654 :EIG00126: 0.9973181 0.9979963 1.0031977 1.0154180 1.0239782 :EIG00131: 1.0614690 1.0706742 1.0828509 1.0842932 1.0887385 :EIG00136: 1.0958611 1.1120735 1.1205773 1.1397136 1.1681883 :EIG00141: 1.1740154 1.1859865 1.1871616 1.1904891 1.1983881 :EIG00146: 1.2022619 1.2133117 1.2177541 1.2201934 1.3605227 :EIG00151: 1.4329890 1.4345554 1.4929081 1.5250629 1.5646582 :EIG00156: 1.6578128 1.6631541 1.6922682 1.6976506 1.6987178 :EIG00161: 1.7073724 1.7125068 1.7272137 1.7559370 1.7775887 :EIG00166: 1.7823956 1.7872368 1.7908712 1.8018375 1.8269341 :EIG00171: 1.8409286 1.8624184 1.8734451 1.8864685 1.9158092 :EIG00176: 1.9335012 1.9499471 1.9565490 1.9665064 1.9915696 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.540294 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9454 1.4780 0.0375 1.9805 1.9820 1.9829 0.2449 0.2737 0.4854 0.2881 0.1860 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4382 5.7787 -1.7146 0.0502 -0.5980 0.0056 -0.5886 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: 0.0852 0.3532 0.1668 0.3692 1.4278 0.6200 0.0319 0.3999 QXX QXY QYY QZZ UP TO R :VZZ001: -1.59746 1.91283 -1.29479 2.89225 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691666 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2204 0.3682 0.1681 1.7425 1.7390 1.7389 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9429 -0.4499 0.0142 -0.6061 0.0048 -0.6015 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: 0.0457 0.4499 0.2776 0.4554 0.3540 0.4337 0.1633 0.4660 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49848 -9.60941 1.71703 1.78145 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.733018 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0053 0.0171 0.0041 1.3396 1.3297 1.3360 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6238 0.0428 -0.8102 0.0065 -1.2711 0.0018 -1.5267 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: 0.0141 0.3961 3.9626 0.4084 0.0106 0.6072 0.0023 0.5782 QXX QXY QYY QZZ UP TO R :VZZ003: -0.57580 0.09113 -0.00178 0.57758 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729366 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3361 1.3360 1.3319 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8227 0.0061 -1.2965 0.0017 -1.5550 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: 0.0142 0.3916 3.9642 0.4096 0.0097 0.5929 0.0021 0.5606 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05240 -0.43427 -0.43969 0.38729 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.062429 :SUM : SUM OF EIGENVALUES = -75.077971393 :XSUM : SUM OF EIGENVALUES = -107.151655323 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24277670546 Phidc= 5.38221940997 Eimp-TrlogGimp= 2.30242962293 Tr(Sigma*G)/2-Phidc= -4.13944270451 = 8.73882914369 sum_i Sigma_oo(i)*n(i)/2= 4.43584628806 *n/2= 4.70342958376 :EORB -1.21697381531 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638169144 Ry :2S 001: 2S -38.327179022 Ry :2PP001: 2P* -31.795532258 Ry :2P 001: 2P -31.371462913 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 6.959436733 0.465441119 -6.943855140 0.000000000 :1S 002: 1S -2844.609108541 Ry :2S 002: 2S -451.593960479 Ry :2PP002: 2P* -425.808218437 Ry :2P 002: 2P -395.442888351 Ry :3S 002: 3S -95.598273287 Ry :3PP002: 3P* -84.732336493 Ry :3P 002: 3P -78.813821361 Ry :3DD002: 3D* -59.792116837 Ry :3D 002: 3D -58.525946731 Ry :4S 002: 4S -18.303398176 Ry :4PP002: 4P* -14.306551263 Ry :4P 002: 4P -13.048736886 Ry :4DD002: 4D* -6.500213109 Ry :4D 002: 4D -6.282075535 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.060044372 11.456524901 24.515179759 0.000000000 :1S 003: 1S -36.453494775 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.457156208 5.886081401 7.517270683 -15.795926769 :1S 004: 1S -36.456060817 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838149 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.605344 0.000000 8473.912725 8571.518070 :RTO002: 2 491.070230 0.000000 537553.494025 538044.564255 :RTO003: 3 14.975186 0.000000 304.059833 319.035020 :RTO004: 4 14.969106 0.000000 304.061343 319.030448 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3670482 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5402937 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900475 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7330179 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293663 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05541 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3044577 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5419693 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6905079 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7328454 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292815 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013324 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004420 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001532 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001143 :DIS : CHARGE DISTANCE ( 0.0013324 for atom 1 spin 1) 0.0004312 :BIG check (qbig,qrms,qtot) 0.444D-03 0.449D-03 0.431D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.951413118002413E-008 20 :PLANE: INTERSTITIAL TOTAL 55.59271 DISTAN 0.503D-02 % :CHARG: CLM CHARGE TOTAL 1.27510 DISTAN 0.309D-01 % :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.233D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 113 :INFO : Bounds 0.383D-01 0.200D+00 0.449D+00 0.383D-01 :DIRM : MEMORY 8/8 RESCALE 2.332 RED 0.935 PRED 0.211 NEXT 0.223 :INFO : DMIXM and Projections 0.383D-01 0.223D+00 :DIRP : |BROYD|= 0.112D-02 |PRATT|= 0.511D-03 ANGLE= 117.4 DEGREES :DIRB : |BROYD|= 0.278D-02 |PRATT|= 0.132D-02 ANGLE= 113.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3053697 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5419359 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6904990 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327883 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292172 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74394031 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 2.296 -2.058 -1.019 0.000 partial forces :FOR003: 3.ATOM 29.852 -29.163 -6.377 0.000 partial forces :FOR004: 4.ATOM 27.667 -11.310 -18.562 17.117 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.019 0.000 -2.058 partial forces :FCA003: 3.ATOM -6.377 0.000 -29.163 partial forces :FCA004: 4.ATOM -11.310 -18.562 17.117 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.018804972 0.000000000 -2.057802860 partial forces :FGL003: 3.ATOM -6.377404318 0.000000000 -29.162844681 partial forces :FGL004: 4.ATOM -11.309657936 -18.562113165 17.117473049 partial forces ------- LaTiO3.scf0 -------- --------- :ITE136:136. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23812E+00 :EFG001: EFG = -3.17171 *10**21 V / m**2 V20 TOT/SRF= 2.41823 0.05800 V22 TOT/SRF= -0.21839 -0.01143 V22M TOT/SRF= 1.76140 0.02082 V21 TOT/SRF= -0.08292 0.00247 V21M TOT/SRF= -0.18844 -0.01002 -1.61455 1.76140 -0.08292 -3.17171 0.00000 0.00000 1.76140 -1.17778 -0.18844 0.00000 0.36290 0.00000 -0.08292 -0.18844 2.79233 0.00000 0.00000 2.80881 MAIN DIRECTIONS OF THE EFG 1.0000 0.8862 -0.0456 -0.8847 1.0000 -0.0674 -0.0141 0.1078 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 41.6 :ETA001: ASYMM. ETA = 0.77117 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25879E+00 :EFG002: EFG = -10.84806 *10**21 V / m**2 V20 TOT/SRF= 1.54204 0.00545 V22 TOT/SRF= -2.60689 -0.00745 V22M TOT/SRF= -9.61047 -0.03059 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49719 -9.61047 0.00000 -10.84806 0.00000 0.00000 -9.61047 1.71659 0.00000 0.00000 9.06747 0.00000 0.00000 0.00000 1.78059 0.00000 0.00000 1.78059 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7649 0.0000 0.7649 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67172 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71665E+00 :EFG003: EFG = 1.37409 *10**21 V / m**2 V20 TOT/SRF= 1.19000 0.64357 V22 TOT/SRF= -0.17087 0.10565 V22M TOT/SRF= 0.16030 0.06237 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85792 0.16030 0.00000 -0.92134 0.00000 0.00000 0.16030 -0.51617 0.00000 0.00000 -0.45275 0.00000 0.00000 0.00000 1.37409 0.00000 0.00000 1.37409 MAIN DIRECTIONS OF THE EFG 1.0000 0.3956 0.0000 -0.3956 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 21.6 :ETA003: ASYMM. ETA = 0.34102 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71706E+00 :EFG004: EFG = -1.48842 *10**21 V / m**2 V20 TOT/SRF= 0.50217 0.15844 V22 TOT/SRF= 0.55763 0.29679 V22M TOT/SRF= -0.37282 0.05899 V21 TOT/SRF= 0.87745 0.55288 V21M TOT/SRF= 0.77055 -0.02793 0.26770 -0.37282 0.87745 1.38000 0.00000 0.00000 -0.37282 -0.84755 0.77055 0.00000 0.10842 0.00000 0.87745 0.77055 0.57985 0.00000 0.00000 -1.48842 MAIN DIRECTIONS OF THE EFG 0.7129 1.0000 0.5056 0.2266 -0.8156 1.0000 1.0000 -0.5281 -0.5871 :ANG004: ANGLE WITH OLD X-AXIS = 57.5 :ETA004: ASYMM. ETA = 0.85432 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 8.019439032 -3.498053742 7.216302544 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.962645545 -40.440119634 -31.012706508 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.371663738 -17.147582932 -26.070426772 32.937533573 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1722771E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1722771E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086359E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086359E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9126381E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9126381E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8196751E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8196751E-03 :DEN : DENSITY INTEGRAL = -29861.93917285 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92213 -0.92213 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31390 -0.31390 :VZERO:v0,v0c,v0x -1.81630 -0.92213 -0.89417 v5,v5c,v5x -1.81630 -0.92213 -0.89417 :VZERY:v0,v0c,v0x -1.23902 -0.31390 -0.92512 v5,v5c,v5x -1.23902 -0.31390 -0.92512 :VZERX:v0,v0c,v0x -1.85357 -0.95607 -0.89750 v5,v5c,v5x -1.85357 -0.95607 -0.89750 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5253 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 180 LOCAL ORBITAL :E1_0001: E( 1)= -1.7876 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 176 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 188 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 192 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 99 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6023 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 195 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 193 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4697245 -3.4694023 -3.4691064 -3.4688010 -1.7483978 :EIG00006: -1.7480691 -1.7436131 -1.7432946 -1.7341888 -1.7341226 :EIG00011: -1.7311114 -1.7294112 -1.7183941 -1.7157416 -1.7156236 :EIG00016: -1.7130269 -1.6526767 -1.6465291 -1.6449982 -1.6419493 :EIG00021: -0.7231525 -0.6789853 -0.6740877 -0.6599928 -0.6572397 :EIG00026: -0.6528678 -0.6376871 -0.6346758 -0.6218633 -0.6181804 :EIG00031: -0.6049780 -0.6034806 -0.4586489 -0.4570590 -0.4540668 :EIG00036: -0.4507688 -0.4392155 -0.4322209 -0.4301692 -0.4277640 :EIG00041: -0.4253034 -0.3980208 -0.3787268 -0.3766053 0.2628926 :EIG00046: 0.2637660 0.2751398 0.2880028 0.3225055 0.3240993 :EIG00051: 0.3268287 0.3513056 0.3530733 0.3568754 0.3612581 :EIG00056: 0.3639466 0.3746260 0.3794800 0.3854206 0.3903035 :EIG00061: 0.3949600 0.3980908 0.4059966 0.4254202 0.4459870 :EIG00066: 0.4503397 0.4534981 0.4664941 0.4713896 0.4740553 :EIG00071: 0.4909266 0.5029755 0.5072924 0.5101584 0.5156957 :EIG00076: 0.5200234 0.5318680 0.5421191 0.5466949 0.5503963 :EIG00081: 0.7718833 0.7754624 0.7813385 0.7979085 0.8557465 :EIG00086: 0.8655598 0.8792749 0.8840514 0.8908544 0.8924975 :EIG00091: 0.8953566 0.8960756 0.9012058 0.9028271 0.9047273 :EIG00096: 0.9105979 0.9124596 0.9151297 0.9174852 0.9203062 :EIG00101: 0.9205173 0.9225567 0.9237424 0.9255722 0.9260892 :EIG00106: 0.9294591 0.9318086 0.9319460 0.9338144 0.9349173 :EIG00111: 0.9354333 0.9366803 0.9379287 0.9408665 0.9416326 :EIG00116: 0.9426050 0.9441595 0.9464637 0.9486491 0.9562788 :EIG00121: 0.9573193 0.9703765 0.9789818 0.9807495 0.9876758 :EIG00126: 0.9973291 0.9980046 1.0032016 1.0154214 1.0239808 :EIG00131: 1.0614672 1.0706705 1.0828496 1.0842953 1.0887422 :EIG00136: 1.0958620 1.1120781 1.1205852 1.1397226 1.1681913 :EIG00141: 1.1740163 1.1860085 1.1871647 1.1905206 1.1983930 :EIG00146: 1.2022617 1.2133137 1.2177566 1.2201938 1.3605215 :EIG00151: 1.4329873 1.4345521 1.4929045 1.5250557 1.5646551 :EIG00156: 1.6578089 1.6631610 1.6922684 1.6976464 1.6987130 :EIG00161: 1.7073651 1.7125081 1.7272109 1.7559288 1.7775759 :EIG00166: 1.7823856 1.7872276 1.7908652 1.8018256 1.8269248 :EIG00171: 1.8409295 1.8624142 1.8734397 1.8864613 1.9158062 :EIG00176: 1.9334990 1.9499436 1.9565445 1.9665046 1.9915718 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.540335 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4779 0.0375 1.9805 1.9821 1.9830 0.2449 0.2737 0.4853 0.2880 0.1860 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4381 5.7788 -1.7145 0.0502 -0.5980 0.0056 -0.5886 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: 0.0852 0.3533 0.1667 0.3691 1.4277 0.6200 0.0319 0.3999 QXX QXY QYY QZZ UP TO R :VZZ001: -1.59562 1.91391 -1.29603 2.89165 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691595 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2204 0.3682 0.1681 1.7425 1.7390 1.7389 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9428 -0.4499 0.0142 -0.6061 0.0048 -0.6015 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: 0.0457 0.4498 0.2776 0.4554 0.3540 0.4337 0.1633 0.4660 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49821 -9.60857 1.71785 1.78036 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.733072 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0054 0.0171 0.0041 1.3396 1.3297 1.3361 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6238 0.0428 -0.8102 0.0065 -1.2711 0.0018 -1.5267 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: 0.0141 0.3960 3.9627 0.4084 0.0106 0.6072 0.0023 0.5782 QXX QXY QYY QZZ UP TO R :VZZ003: -0.57581 0.09114 -0.00231 0.57812 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729408 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3362 1.3360 1.3319 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8227 0.0061 -1.2964 0.0017 -1.5550 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: 0.0142 0.3916 3.9642 0.4096 0.0097 0.5929 0.0021 0.5606 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05237 -0.43413 -0.43959 0.38722 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.062182 :SUM : SUM OF EIGENVALUES = -75.077927368 :XSUM : SUM OF EIGENVALUES = -107.152046285 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24277670546 Phidc= 5.38221940997 Eimp-TrlogGimp= 2.30242962293 Tr(Sigma*G)/2-Phidc= -4.13944270451 = 8.73882914369 sum_i Sigma_oo(i)*n(i)/2= 4.43584628806 *n/2= 4.70342958376 :EORB -1.21697381531 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.637956240 Ry :2S 001: 2S -38.327075582 Ry :2PP001: 2P* -31.795415953 Ry :2P 001: 2P -31.371347463 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 8.206590333 1.373087136 -8.090905796 0.000000000 :1S 002: 1S -2844.608999831 Ry :2S 002: 2S -451.593864396 Ry :2PP002: 2P* -425.808119576 Ry :2P 002: 2P -395.442790497 Ry :3S 002: 3S -95.598203847 Ry :3PP002: 3P* -84.732265814 Ry :3P 002: 3P -78.813751947 Ry :3DD002: 3D* -59.792043803 Ry :3D 002: 3D -58.525874162 Ry :4S 002: 4S -18.303353848 Ry :4PP002: 4P* -14.306508152 Ry :4P 002: 4P -13.048695414 Ry :4DD002: 4D* -6.500174929 Ry :4D 002: 4D -6.282037887 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.056467771 11.314519441 24.577105161 0.000000000 :1S 003: 1S -36.453515572 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.349775306 5.847440627 7.446521015 -15.718492825 :1S 004: 1S -36.456068556 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838145 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.604784 0.000000 8473.911335 8571.516119 :RTO002: 2 491.065611 0.000000 537553.486452 538044.552063 :RTO003: 3 14.975056 0.000000 304.059781 319.034837 :RTO004: 4 14.969183 0.000000 304.061313 319.030496 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3668404 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5403345 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899768 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7330722 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294082 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05564 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3053697 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5419359 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6904990 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327883 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292172 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013834 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004286 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002597 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001804 :DIS : CHARGE DISTANCE ( 0.0013834 for atom 1 spin 1) 0.0004865 :BIG check (qbig,qrms,qtot) 0.461D-03 0.472D-03 0.487D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.096814290185332E-008 20 :PLANE: INTERSTITIAL TOTAL 55.59164 DISTAN 0.521D-02 % :CHARG: CLM CHARGE TOTAL 1.27510 DISTAN 0.318D-01 % :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.234D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 114 :INFO : Bounds 0.371D-01 0.200D+00 0.506D+00 0.371D-01 :DIRM : MEMORY 8/8 RESCALE 2.335 RED 1.032 PRED 0.223 NEXT 0.198 :INFO : DMIXM and Projections 0.371D-01 0.198D+00 :DIRP : |BROYD|= 0.473D-03 |PRATT|= 0.513D-03 ANGLE= 63.7 DEGREES :DIRB : |BROYD|= 0.134D-02 |PRATT|= 0.132D-02 ANGLE= 67.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3048617 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5420021 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6904681 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7328093 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292526 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74415544 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 2.298 -2.125 -0.875 0.000 partial forces :FOR003: 3.ATOM 29.828 -29.126 -6.436 0.000 partial forces :FOR004: 4.ATOM 27.768 -11.300 -18.624 17.219 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.875 0.000 -2.125 partial forces :FCA003: 3.ATOM -6.436 0.000 -29.126 partial forces :FCA004: 4.ATOM -11.300 -18.624 17.219 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 -0.874603252 0.000000000 -2.124966606 partial forces :FGL003: 3.ATOM -6.435601347 0.000000000 -29.125600193 partial forces :FGL004: 4.ATOM -11.300142305 -18.623905757 17.219040748 partial forces ------- LaTiO3.scf0 -------- --------- :ITE137:137. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23813E+00 :EFG001: EFG = -3.17087 *10**21 V / m**2 V20 TOT/SRF= 2.41691 0.05800 V22 TOT/SRF= -0.21599 -0.01138 V22M TOT/SRF= 1.76160 0.02084 V21 TOT/SRF= -0.08308 0.00249 V21M TOT/SRF= -0.18918 -0.01004 -1.61140 1.76160 -0.08308 -3.17087 0.00000 0.00000 1.76160 -1.17941 -0.18918 0.00000 0.36345 0.00000 -0.08308 -0.18918 2.79081 0.00000 0.00000 2.80742 MAIN DIRECTIONS OF THE EFG 1.0000 0.8875 -0.0458 -0.8859 1.0000 -0.0677 -0.0142 0.1083 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 41.6 :ETA001: ASYMM. ETA = 0.77076 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25878E+00 :EFG002: EFG = -10.85146 *10**21 V / m**2 V20 TOT/SRF= 1.54295 0.00545 V22 TOT/SRF= -2.60661 -0.00745 V22M TOT/SRF= -9.61353 -0.03059 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49743 -9.61353 0.00000 -10.85146 0.00000 0.00000 -9.61353 1.71579 0.00000 0.00000 9.06982 0.00000 0.00000 0.00000 1.78164 0.00000 0.00000 1.78164 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7650 0.0000 0.7650 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67163 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71666E+00 :EFG003: EFG = 1.38030 *10**21 V / m**2 V20 TOT/SRF= 1.19538 0.64354 V22 TOT/SRF= -0.17040 0.10565 V22M TOT/SRF= 0.16017 0.06237 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86055 0.16017 0.00000 -0.92401 0.00000 0.00000 0.16017 -0.51976 0.00000 0.00000 -0.45630 0.00000 0.00000 0.00000 1.38030 0.00000 0.00000 1.38030 MAIN DIRECTIONS OF THE EFG 1.0000 0.3962 0.0000 -0.3962 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 21.6 :ETA003: ASYMM. ETA = 0.33885 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71706E+00 :EFG004: EFG = -1.49140 *10**21 V / m**2 V20 TOT/SRF= 0.50356 0.15844 V22 TOT/SRF= 0.56038 0.29680 V22M TOT/SRF= -0.37275 0.05899 V21 TOT/SRF= 0.88222 0.55286 V21M TOT/SRF= 0.77012 -0.02793 0.26965 -0.37275 0.88222 1.38581 0.00000 0.00000 -0.37275 -0.85111 0.77012 0.00000 0.10559 0.00000 0.88222 0.77012 0.58146 0.00000 0.00000 -1.49140 MAIN DIRECTIONS OF THE EFG 0.7152 1.0000 0.5056 0.2251 -0.8173 1.0000 1.0000 -0.5313 -0.5867 :ANG004: ANGLE WITH OLD X-AXIS = 57.5 :ETA004: ASYMM. ETA = 0.85841 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 8.194259861 -3.121818859 7.576288120 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.857421912 -40.332635768 -30.979926655 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.374091217 -17.113530551 -26.099169725 32.935824955 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1723025E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1723025E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086427E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086427E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9121308E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9121308E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8190659E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8190659E-03 :DEN : DENSITY INTEGRAL = -29861.93092439 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92213 -0.92213 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31389 -0.31389 :VZERO:v0,v0c,v0x -1.81629 -0.92213 -0.89416 v5,v5c,v5x -1.81629 -0.92213 -0.89416 :VZERY:v0,v0c,v0x -1.23901 -0.31389 -0.92512 v5,v5c,v5x -1.23901 -0.31389 -0.92512 :VZERX:v0,v0c,v0x -1.85356 -0.95607 -0.89749 v5,v5c,v5x -1.85356 -0.95607 -0.89749 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5253 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= -1.7876 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 177 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 180 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 190 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 103 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6023 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 199 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 190 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4696913 -3.4693691 -3.4690731 -3.4687678 -1.7483672 :EIG00006: -1.7480384 -1.7435820 -1.7432637 -1.7341569 -1.7340939 :EIG00011: -1.7310855 -1.7293818 -1.7183618 -1.7157059 -1.7155959 :EIG00016: -1.7129946 -1.6527031 -1.6465538 -1.6450250 -1.6419761 :EIG00021: -0.7231540 -0.6789848 -0.6740893 -0.6599947 -0.6572424 :EIG00026: -0.6528693 -0.6376866 -0.6346743 -0.6218618 -0.6181805 :EIG00031: -0.6049746 -0.6034788 -0.4586686 -0.4570787 -0.4540875 :EIG00036: -0.4507898 -0.4392391 -0.4322418 -0.4301903 -0.4277846 :EIG00041: -0.4253222 -0.3980369 -0.3787443 -0.3766231 0.2628957 :EIG00046: 0.2637676 0.2751446 0.2880068 0.3225094 0.3241058 :EIG00051: 0.3268333 0.3513067 0.3530745 0.3568771 0.3612592 :EIG00056: 0.3639487 0.3746276 0.3794849 0.3854237 0.3903054 :EIG00061: 0.3949619 0.3980918 0.4059980 0.4254217 0.4459882 :EIG00066: 0.4503407 0.4534980 0.4664946 0.4713876 0.4740570 :EIG00071: 0.4909263 0.5029757 0.5072925 0.5101597 0.5156968 :EIG00076: 0.5200247 0.5318688 0.5421192 0.5466960 0.5503970 :EIG00081: 0.7719014 0.7754841 0.7813565 0.7979280 0.8557626 :EIG00086: 0.8655687 0.8792769 0.8840641 0.8908360 0.8924962 :EIG00091: 0.8953497 0.8960643 0.9011848 0.9028176 0.9046984 :EIG00096: 0.9105717 0.9124377 0.9151004 0.9174537 0.9202761 :EIG00101: 0.9204848 0.9225263 0.9237139 0.9255590 0.9260589 :EIG00106: 0.9294312 0.9317798 0.9319169 0.9337939 0.9348871 :EIG00111: 0.9354052 0.9366598 0.9378979 0.9408407 0.9416068 :EIG00116: 0.9425782 0.9441303 0.9464381 0.9486434 0.9562770 :EIG00121: 0.9573011 0.9703686 0.9789858 0.9807600 0.9876935 :EIG00126: 0.9973313 0.9979974 1.0032013 1.0154342 1.0239685 :EIG00131: 1.0614602 1.0706595 1.0828371 1.0843162 1.0887369 :EIG00136: 1.0958555 1.1120745 1.1205833 1.1397165 1.1681763 :EIG00141: 1.1740002 1.1860181 1.1871577 1.1905335 1.1983977 :EIG00146: 1.2022701 1.2133026 1.2177450 1.2201806 1.3605157 :EIG00151: 1.4329815 1.4345452 1.4928994 1.5250520 1.5646505 :EIG00156: 1.6578018 1.6631524 1.6922664 1.6976470 1.6987125 :EIG00161: 1.7073658 1.7125067 1.7272052 1.7559323 1.7775806 :EIG00166: 1.7823839 1.7872308 1.7908665 1.8018321 1.8269261 :EIG00171: 1.8409328 1.8624141 1.8734390 1.8864597 1.9158064 :EIG00176: 1.9334975 1.9499471 1.9565452 1.9665035 1.9915718 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.540201 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4778 0.0375 1.9805 1.9821 1.9829 0.2449 0.2736 0.4853 0.2880 0.1860 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4381 5.7788 -1.7145 0.0502 -0.5980 0.0056 -0.5886 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: 0.0852 0.3532 0.1667 0.3691 1.4276 0.6200 0.0319 0.3999 QXX QXY QYY QZZ UP TO R :VZZ001: -1.59622 1.91322 -1.29518 2.89140 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691718 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9270 5.2205 0.3682 0.1681 1.7425 1.7390 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9429 -0.4499 0.0142 -0.6061 0.0048 -0.6015 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: 0.0457 0.4498 0.2776 0.4554 0.3540 0.4337 0.1633 0.4660 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49861 -9.60847 1.71793 1.78068 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.733082 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0054 0.0171 0.0041 1.3396 1.3297 1.3361 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6238 0.0428 -0.8102 0.0065 -1.2711 0.0018 -1.5267 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: 0.0141 0.3960 3.9627 0.4084 0.0106 0.6072 0.0023 0.5782 QXX QXY QYY QZZ UP TO R :VZZ003: -0.57543 0.09118 -0.00156 0.57698 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729420 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3362 1.3360 1.3319 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8227 0.0061 -1.2964 0.0017 -1.5550 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: 0.0142 0.3916 3.9642 0.4096 0.0097 0.5929 0.0021 0.5606 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05208 -0.43423 -0.43909 0.38702 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.061895 :SUM : SUM OF EIGENVALUES = -75.077654081 :XSUM : SUM OF EIGENVALUES = -107.151311937 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24277670546 Phidc= 5.38221940997 Eimp-TrlogGimp= 2.30242962293 Tr(Sigma*G)/2-Phidc= -4.13944270451 = 8.73882914369 sum_i Sigma_oo(i)*n(i)/2= 4.43584628806 *n/2= 4.70342958376 :EORB -1.21697381531 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.637986490 Ry :2S 001: 2S -38.327054850 Ry :2PP001: 2P* -31.795401023 Ry :2P 001: 2P -31.371332156 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 8.502981070 1.060378433 -8.436603858 0.000000000 :1S 002: 1S -2844.609063623 Ry :2S 002: 2S -451.593921164 Ry :2PP002: 2P* -425.808177682 Ry :2P 002: 2P -395.442848114 Ry :3S 002: 3S -95.598250683 Ry :3PP002: 3P* -84.732313110 Ry :3P 002: 3P -78.813798819 Ry :3DD002: 3D* -59.792091828 Ry :3D 002: 3D -58.525922025 Ry :4S 002: 4S -18.303394572 Ry :4PP002: 4P* -14.306548662 Ry :4P 002: 4P -13.048735611 Ry :4DD002: 4D* -6.500214297 Ry :4D 002: 4D -6.282077128 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.042499190 11.342161188 24.548974357 0.000000000 :1S 003: 1S -36.453540342 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.399682458 5.850575516 7.484415110 -15.757620733 :1S 004: 1S -36.456080653 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838147 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.604638 0.000000 8473.911955 8571.516593 :RTO002: 2 491.064085 0.000000 537553.488869 538044.552954 :RTO003: 3 14.975122 0.000000 304.059828 319.034951 :RTO004: 4 14.969413 0.000000 304.061352 319.030765 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3668310 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5402011 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900991 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7330822 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294199 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05572 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3048617 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5420021 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6904681 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7328093 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292526 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014951 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003259 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002294 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001499 :DIS : CHARGE DISTANCE ( 0.0014951 for atom 1 spin 1) 0.0004701 :BIG check (qbig,qrms,qtot) 0.498D-03 0.494D-03 0.470D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.032640040986805E-008 20 :PLANE: INTERSTITIAL TOTAL 55.59154 DISTAN 0.513D-02 % :CHARG: CLM CHARGE TOTAL 1.27510 DISTAN 0.316D-01 % :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.234D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 115 :INFO : Bounds 0.374D-01 0.200D+00 0.475D+00 0.374D-01 :DIRM : MEMORY 8/8 RESCALE 2.341 RED 0.992 PRED 0.198 NEXT 0.210 :INFO : DMIXM and Projections 0.374D-01 0.210D+00 :DIRP : |BROYD|= 0.571D-03 |PRATT|= 0.511D-03 ANGLE= 119.9 DEGREES :DIRB : |BROYD|= 0.133D-02 |PRATT|= 0.132D-02 ANGLE= 108.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3037604 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5420415 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6905669 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7328349 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293083 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74437321 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 2.234 -2.061 -0.860 0.000 partial forces :FOR003: 3.ATOM 29.695 -28.990 -6.431 0.000 partial forces :FOR004: 4.ATOM 27.721 -11.263 -18.615 17.178 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.860 0.000 -2.061 partial forces :FCA003: 3.ATOM -6.431 0.000 -28.990 partial forces :FCA004: 4.ATOM -11.263 -18.615 17.178 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 -0.860315738 0.000000000 -2.061440426 partial forces :FGL003: 3.ATOM -6.430952298 0.000000000 -28.990474580 partial forces :FGL004: 4.ATOM -11.262955035 -18.614754615 17.178204222 partial forces ------- LaTiO3.scf0 -------- --------- :ITE138:138. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23811E+00 :EFG001: EFG = -3.16927 *10**21 V / m**2 V20 TOT/SRF= 2.41553 0.05795 V22 TOT/SRF= -0.21686 -0.01141 V22M TOT/SRF= 1.76070 0.02084 V21 TOT/SRF= -0.08345 0.00248 V21M TOT/SRF= -0.18865 -0.01008 -1.61147 1.76070 -0.08345 -3.16927 0.00000 0.00000 1.76070 -1.17774 -0.18865 0.00000 0.36348 0.00000 -0.08345 -0.18865 2.78921 0.00000 0.00000 2.80580 MAIN DIRECTIONS OF THE EFG 1.0000 0.8869 -0.0458 -0.8854 1.0000 -0.0676 -0.0140 0.1083 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 41.6 :ETA001: ASYMM. ETA = 0.77063 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25876E+00 :EFG002: EFG = -10.85282 *10**21 V / m**2 V20 TOT/SRF= 1.54497 0.00544 V22 TOT/SRF= -2.60585 -0.00748 V22M TOT/SRF= -9.61393 -0.03059 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49784 -9.61393 0.00000 -10.85282 0.00000 0.00000 -9.61393 1.71386 0.00000 0.00000 9.06884 0.00000 0.00000 0.00000 1.78398 0.00000 0.00000 1.78398 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7650 0.0000 0.7650 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67124 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71664E+00 :EFG003: EFG = 1.37956 *10**21 V / m**2 V20 TOT/SRF= 1.19473 0.64352 V22 TOT/SRF= -0.16932 0.10565 V22M TOT/SRF= 0.15988 0.06236 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85910 0.15988 0.00000 -0.92265 0.00000 0.00000 0.15988 -0.52046 0.00000 0.00000 -0.45691 0.00000 0.00000 0.00000 1.37956 0.00000 0.00000 1.37956 MAIN DIRECTIONS OF THE EFG 1.0000 0.3975 0.0000 -0.3975 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 21.7 :ETA003: ASYMM. ETA = 0.33760 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71705E+00 :EFG004: EFG = -1.49097 *10**21 V / m**2 V20 TOT/SRF= 0.50352 0.15846 V22 TOT/SRF= 0.56021 0.29677 V22M TOT/SRF= -0.37263 0.05900 V21 TOT/SRF= 0.88163 0.55284 V21M TOT/SRF= 0.77006 -0.02794 0.26950 -0.37263 0.88163 1.38520 0.00000 0.00000 -0.37263 -0.85091 0.77006 0.00000 0.10577 0.00000 0.88163 0.77006 0.58141 0.00000 0.00000 -1.49097 MAIN DIRECTIONS OF THE EFG 0.7150 1.0000 0.5054 0.2252 -0.8169 1.0000 1.0000 -0.5310 -0.5866 :ANG004: ANGLE WITH OLD X-AXIS = 57.5 :ETA004: ASYMM. ETA = 0.85812 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 7.155196967 -4.618725767 5.464816185 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 51.151400077 -40.707719438 -30.973332206 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.137024914 -17.152602706 -25.793628621 32.830290299 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1723048E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1723048E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086252E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086252E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9119739E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9119739E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8189066E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8189066E-03 :DEN : DENSITY INTEGRAL = -29861.95006255 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92212 -0.92212 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31387 -0.31387 :VZERO:v0,v0c,v0x -1.81627 -0.92212 -0.89415 v5,v5c,v5x -1.81627 -0.92212 -0.89415 :VZERY:v0,v0c,v0x -1.23898 -0.31387 -0.92511 v5,v5c,v5x -1.23898 -0.31387 -0.92511 :VZERX:v0,v0c,v0x -1.85352 -0.95604 -0.89748 v5,v5c,v5x -1.85352 -0.95604 -0.89748 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5253 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 179 LOCAL ORBITAL :E1_0001: E( 1)= -1.7876 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 179 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 112 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 188 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 194 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6023 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 197 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6032 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 190 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4696907 -3.4693685 -3.4690726 -3.4687672 -1.7483624 :EIG00006: -1.7480335 -1.7435767 -1.7432585 -1.7341609 -1.7340973 :EIG00011: -1.7310875 -1.7293847 -1.7183650 -1.7157103 -1.7155974 :EIG00016: -1.7129977 -1.6526807 -1.6465319 -1.6450020 -1.6419530 :EIG00021: -0.7231397 -0.6789748 -0.6740806 -0.6599863 -0.6572377 :EIG00026: -0.6528613 -0.6376694 -0.6346622 -0.6218492 -0.6181758 :EIG00031: -0.6049586 -0.6034753 -0.4586530 -0.4570660 -0.4540752 :EIG00036: -0.4507785 -0.4392224 -0.4322260 -0.4301733 -0.4277715 :EIG00041: -0.4253113 -0.3980224 -0.3787259 -0.3766043 0.2629028 :EIG00046: 0.2637753 0.2751547 0.2880064 0.3225224 0.3241090 :EIG00051: 0.3268453 0.3513140 0.3530836 0.3568887 0.3612670 :EIG00056: 0.3639530 0.3746300 0.3794896 0.3854339 0.3903106 :EIG00061: 0.3949665 0.3981004 0.4060082 0.4254180 0.4459894 :EIG00066: 0.4503406 0.4535016 0.4665010 0.4713846 0.4740672 :EIG00071: 0.4909295 0.5029833 0.5072973 0.5101758 0.5157154 :EIG00076: 0.5200416 0.5318807 0.5421311 0.5467063 0.5504114 :EIG00081: 0.7719019 0.7754819 0.7813551 0.7979263 0.8557649 :EIG00086: 0.8655746 0.8792830 0.8840720 0.8908518 0.8925142 :EIG00091: 0.8953714 0.8960901 0.9012145 0.9028360 0.9047364 :EIG00096: 0.9106068 0.9124739 0.9151362 0.9174931 0.9203152 :EIG00101: 0.9205278 0.9225663 0.9237535 0.9255879 0.9261003 :EIG00106: 0.9294699 0.9318188 0.9319581 0.9338281 0.9349282 :EIG00111: 0.9354446 0.9366956 0.9379415 0.9408762 0.9416434 :EIG00116: 0.9426161 0.9441681 0.9464755 0.9486675 0.9562886 :EIG00121: 0.9573271 0.9703844 0.9789929 0.9807669 0.9876965 :EIG00126: 0.9973388 0.9980052 1.0032064 1.0154355 1.0239710 :EIG00131: 1.0614613 1.0706638 1.0828379 1.0843184 1.0887423 :EIG00136: 1.0958609 1.1120793 1.1205867 1.1397172 1.1681819 :EIG00141: 1.1740050 1.1860294 1.1871698 1.1905445 1.1984040 :EIG00146: 1.2022751 1.2133108 1.2177547 1.2201889 1.3605227 :EIG00151: 1.4329794 1.4345525 1.4928982 1.5250521 1.5646508 :EIG00156: 1.6578000 1.6631597 1.6922653 1.6976461 1.6987118 :EIG00161: 1.7073632 1.7125036 1.7272051 1.7559305 1.7775895 :EIG00166: 1.7823897 1.7872364 1.7908621 1.8018362 1.8269322 :EIG00171: 1.8409314 1.8624048 1.8734309 1.8864554 1.9158100 :EIG00176: 1.9335012 1.9499326 1.9565444 1.9664958 1.9915715 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.540258 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4778 0.0375 1.9805 1.9821 1.9830 0.2449 0.2737 0.4853 0.2880 0.1860 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4381 5.7788 -1.7145 0.0502 -0.5980 0.0056 -0.5886 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: 0.0852 0.3533 0.1667 0.3692 1.4277 0.6199 0.0319 0.3999 QXX QXY QYY QZZ UP TO R :VZZ001: -1.59629 1.91340 -1.29505 2.89134 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691718 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3683 0.1681 1.7425 1.7390 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9429 -0.4499 0.0142 -0.6061 0.0048 -0.6015 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: 0.0457 0.4498 0.2776 0.4554 0.3540 0.4337 0.1633 0.4660 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49646 -9.60924 1.71779 1.77867 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.733093 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0054 0.0171 0.0041 1.3396 1.3297 1.3361 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6238 0.0428 -0.8102 0.0065 -1.2711 0.0018 -1.5267 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: 0.0141 0.3961 3.9627 0.4083 0.0106 0.6072 0.0023 0.5782 QXX QXY QYY QZZ UP TO R :VZZ003: -0.57548 0.09118 -0.00173 0.57720 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729325 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0039 0.0158 0.0039 1.3361 1.3359 1.3319 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8227 0.0061 -1.2964 0.0017 -1.5549 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: 0.0142 0.3916 3.9641 0.4096 0.0097 0.5929 0.0021 0.5606 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05206 -0.43427 -0.43894 0.38687 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.061882 :SUM : SUM OF EIGENVALUES = -75.076373610 :XSUM : SUM OF EIGENVALUES = -107.149504220 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24277670546 Phidc= 5.38221940997 Eimp-TrlogGimp= 2.30242962293 Tr(Sigma*G)/2-Phidc= -4.13944270451 = 8.73882914369 sum_i Sigma_oo(i)*n(i)/2= 4.43584628806 *n/2= 4.70342958376 :EORB -1.21697381531 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.637947781 Ry :2S 001: 2S -38.327040244 Ry :2PP001: 2P* -31.795383912 Ry :2P 001: 2P -31.371315223 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 6.934635581 2.296757485 -6.543246572 0.000000000 :1S 002: 1S -2844.608951138 Ry :2S 002: 2S -451.593816507 Ry :2PP002: 2P* -425.808071598 Ry :2P 002: 2P -395.442742553 Ry :3S 002: 3S -95.598158780 Ry :3PP002: 3P* -84.732220497 Ry :3P 002: 3P -78.813707043 Ry :3DD002: 3D* -59.791998130 Ry :3D 002: 3D -58.525828594 Ry :4S 002: 4S -18.303327622 Ry :4PP002: 4P* -14.306482695 Ry :4P 002: 4P -13.048671067 Ry :4DD002: 4D* -6.500152754 Ry :4D 002: 4D -6.282016100 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.096219512 11.423909105 24.570295330 0.000000000 :1S 003: 1S -36.453518546 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.352480026 5.866826700 7.417082795 -15.728342265 :1S 004: 1S -36.455995171 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838141 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.604609 0.000000 8473.911600 8571.516210 :RTO002: 2 491.069360 0.000000 537553.483905 538044.553265 :RTO003: 3 14.975193 0.000000 304.059786 319.034980 :RTO004: 4 14.969058 0.000000 304.061256 319.030314 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3674352 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5402582 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900993 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7330934 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293252 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05584 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3037604 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5420415 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6905669 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7328349 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293083 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014860 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004751 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002229 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002046 :DIS : CHARGE DISTANCE ( 0.0014860 for atom 1 spin 1) 0.0005186 :BIG check (qbig,qrms,qtot) 0.495D-03 0.507D-03 0.519D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.099129481166018E-008 20 :PLANE: INTERSTITIAL TOTAL 55.59023 DISTAN 0.521D-02 % :CHARG: CLM CHARGE TOTAL 1.27510 DISTAN 0.319D-01 % :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.234D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 116 :INFO : Bounds 0.371D-01 0.200D+00 0.477D+00 0.371D-01 :DIRM : MEMORY 8/8 RESCALE 2.343 RED 1.010 PRED 0.210 NEXT 0.210 :INFO : DMIXM and Projections 0.371D-01 0.210D+00 :DIRP : |BROYD|= 0.473D-03 |PRATT|= 0.515D-03 ANGLE= 59.0 DEGREES :DIRB : |BROYD|= 0.104D-02 |PRATT|= 0.132D-02 ANGLE= 71.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3044665 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5420167 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6904878 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7328304 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292742 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74434825 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 2.560 -2.322 -1.078 0.000 partial forces :FOR003: 3.ATOM 29.976 -29.284 -6.403 0.000 partial forces :FOR004: 4.ATOM 27.523 -11.286 -18.377 17.102 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.078 0.000 -2.322 partial forces :FCA003: 3.ATOM -6.403 0.000 -29.284 partial forces :FCA004: 4.ATOM -11.286 -18.377 17.102 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.078430387 0.000000000 -2.321968282 partial forces :FGL003: 3.ATOM -6.403036876 0.000000000 -29.283810333 partial forces :FGL004: 4.ATOM -11.285776006 -18.376545826 17.101948034 partial forces ------- LaTiO3.scf0 -------- --------- :ITE139:139. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23812E+00 :EFG001: EFG = -3.17023 *10**21 V / m**2 V20 TOT/SRF= 2.41649 0.05799 V22 TOT/SRF= -0.21602 -0.01139 V22M TOT/SRF= 1.76121 0.02083 V21 TOT/SRF= -0.08349 0.00248 V21M TOT/SRF= -0.18901 -0.01005 -1.61118 1.76121 -0.08349 -3.17023 0.00000 0.00000 1.76121 -1.17915 -0.18901 0.00000 0.36328 0.00000 -0.08349 -0.18901 2.79033 0.00000 0.00000 2.80695 MAIN DIRECTIONS OF THE EFG 1.0000 0.8874 -0.0459 -0.8859 1.0000 -0.0677 -0.0141 0.1084 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 41.6 :ETA001: ASYMM. ETA = 0.77082 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25877E+00 :EFG002: EFG = -10.85198 *10**21 V / m**2 V20 TOT/SRF= 1.54325 0.00545 V22 TOT/SRF= -2.60624 -0.00746 V22M TOT/SRF= -9.61399 -0.03059 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49724 -9.61399 0.00000 -10.85198 0.00000 0.00000 -9.61399 1.71525 0.00000 0.00000 9.06999 0.00000 0.00000 0.00000 1.78199 0.00000 0.00000 1.78199 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7650 0.0000 0.7650 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67158 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71666E+00 :EFG003: EFG = 1.38141 *10**21 V / m**2 V20 TOT/SRF= 1.19633 0.64354 V22 TOT/SRF= -0.16978 0.10565 V22M TOT/SRF= 0.16000 0.06237 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86048 0.16000 0.00000 -0.92399 0.00000 0.00000 0.16000 -0.52093 0.00000 0.00000 -0.45741 0.00000 0.00000 0.00000 1.38141 0.00000 0.00000 1.38141 MAIN DIRECTIONS OF THE EFG 1.0000 0.3970 0.0000 -0.3970 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 21.7 :ETA003: ASYMM. ETA = 0.33776 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71706E+00 :EFG004: EFG = -1.49176 *10**21 V / m**2 V20 TOT/SRF= 0.50367 0.15845 V22 TOT/SRF= 0.56079 0.29679 V22M TOT/SRF= -0.37270 0.05900 V21 TOT/SRF= 0.88294 0.55286 V21M TOT/SRF= 0.77000 -0.02794 0.26999 -0.37270 0.88294 1.38662 0.00000 0.00000 -0.37270 -0.85158 0.77000 0.00000 0.10513 0.00000 0.88294 0.77000 0.58159 0.00000 0.00000 -1.49176 MAIN DIRECTIONS OF THE EFG 0.7157 1.0000 0.5056 0.2249 -0.8176 1.0000 1.0000 -0.5318 -0.5867 :ANG004: ANGLE WITH OLD X-AXIS = 57.4 :ETA004: ASYMM. ETA = 0.85905 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 7.687253500 -3.282940389 6.950983296 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.945012496 -40.468190353 -30.947049420 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.354669231 -17.142810010 -26.059363306 32.925365148 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1723091E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1723091E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086392E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086392E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9119834E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9119834E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8189293E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8189293E-03 :DEN : DENSITY INTEGRAL = -29861.93307072 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92213 -0.92213 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31389 -0.31389 :VZERO:v0,v0c,v0x -1.81629 -0.92213 -0.89416 v5,v5c,v5x -1.81629 -0.92213 -0.89416 :VZERY:v0,v0c,v0x -1.23900 -0.31389 -0.92511 v5,v5c,v5x -1.23900 -0.31389 -0.92511 :VZERX:v0,v0c,v0x -1.85355 -0.95606 -0.89749 v5,v5c,v5x -1.85355 -0.95606 -0.89749 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5253 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= -1.7876 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 181 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 186 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 194 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6022 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 192 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 195 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4696865 -3.4693642 -3.4690683 -3.4687630 -1.7483633 :EIG00006: -1.7480344 -1.7435779 -1.7432596 -1.7341530 -1.7340895 :EIG00011: -1.7310806 -1.7293772 -1.7183579 -1.7157025 -1.7155913 :EIG00016: -1.7129906 -1.6527017 -1.6465524 -1.6450236 -1.6419746 :EIG00021: -0.7231486 -0.6789779 -0.6740826 -0.6599883 -0.6572352 :EIG00026: -0.6528629 -0.6376796 -0.6346671 -0.6218545 -0.6181726 :EIG00031: -0.6049667 -0.6034711 -0.4586676 -0.4570779 -0.4540869 :EIG00036: -0.4507897 -0.4392387 -0.4322402 -0.4301887 -0.4277832 :EIG00041: -0.4253209 -0.3980347 -0.3787413 -0.3766201 0.2629005 :EIG00046: 0.2637716 0.2751492 0.2880120 0.3225149 0.3241110 :EIG00051: 0.3268389 0.3513118 0.3530796 0.3568824 0.3612638 :EIG00056: 0.3639534 0.3746327 0.3794900 0.3854289 0.3903108 :EIG00061: 0.3949679 0.3980977 0.4060038 0.4254277 0.4459947 :EIG00066: 0.4503473 0.4535047 0.4665014 0.4713941 0.4740639 :EIG00071: 0.4909331 0.5029828 0.5072996 0.5101671 0.5157044 :EIG00076: 0.5200321 0.5318763 0.5421268 0.5467040 0.5504056 :EIG00081: 0.7719037 0.7754863 0.7813588 0.7979304 0.8557656 :EIG00086: 0.8655720 0.8792794 0.8840670 0.8908363 0.8924996 :EIG00091: 0.8953524 0.8960672 0.9011875 0.9028203 0.9047011 :EIG00096: 0.9105745 0.9124410 0.9151022 0.9174557 0.9202784 :EIG00101: 0.9204876 0.9225291 0.9237170 0.9255619 0.9260618 :EIG00106: 0.9294341 0.9317827 0.9319202 0.9337974 0.9348900 :EIG00111: 0.9354081 0.9366632 0.9379014 0.9408436 0.9416099 :EIG00116: 0.9425811 0.9441325 0.9464412 0.9486468 0.9562795 :EIG00121: 0.9573040 0.9703714 0.9789885 0.9807636 0.9876967 :EIG00126: 0.9973341 0.9979981 1.0032031 1.0154363 1.0239685 :EIG00131: 1.0614610 1.0706612 1.0828368 1.0843197 1.0887372 :EIG00136: 1.0958569 1.1120770 1.1205843 1.1397174 1.1681764 :EIG00141: 1.1740000 1.1860238 1.1871611 1.1905399 1.1984012 :EIG00146: 1.2022739 1.2133042 1.2177470 1.2201821 1.3605181 :EIG00151: 1.4329812 1.4345475 1.4929002 1.5250535 1.5646516 :EIG00156: 1.6578033 1.6631540 1.6922673 1.6976482 1.6987142 :EIG00161: 1.7073670 1.7125068 1.7272052 1.7559341 1.7775858 :EIG00166: 1.7823856 1.7872338 1.7908676 1.8018349 1.8269281 :EIG00171: 1.8409334 1.8624139 1.8734391 1.8864607 1.9158078 :EIG00176: 1.9334987 1.9499450 1.9565455 1.9665021 1.9915721 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.540124 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4778 0.0375 1.9805 1.9821 1.9829 0.2449 0.2736 0.4853 0.2880 0.1860 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4381 5.7787 -1.7145 0.0502 -0.5980 0.0056 -0.5886 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: 0.0852 0.3532 0.1668 0.3691 1.4276 0.6200 0.0319 0.3999 QXX QXY QYY QZZ UP TO R :VZZ001: -1.59590 1.91327 -1.29523 2.89113 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691767 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3683 0.1681 1.7425 1.7390 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9429 -0.4499 0.0142 -0.6061 0.0048 -0.6015 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: 0.0457 0.4498 0.2776 0.4554 0.3540 0.4337 0.1633 0.4660 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49823 -9.60873 1.71776 1.78047 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.733056 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0054 0.0171 0.0041 1.3396 1.3297 1.3361 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6238 0.0428 -0.8102 0.0065 -1.2711 0.0018 -1.5267 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: 0.0141 0.3961 3.9626 0.4084 0.0106 0.6072 0.0023 0.5782 QXX QXY QYY QZZ UP TO R :VZZ003: -0.57540 0.09118 -0.00143 0.57683 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729390 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3361 1.3359 1.3319 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8227 0.0061 -1.2964 0.0017 -1.5549 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: 0.0142 0.3916 3.9642 0.4096 0.0097 0.5929 0.0021 0.5606 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05206 -0.43426 -0.43898 0.38692 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.061846 :SUM : SUM OF EIGENVALUES = -75.076901547 :XSUM : SUM OF EIGENVALUES = -107.150076115 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24277670546 Phidc= 5.38221940997 Eimp-TrlogGimp= 2.30242962293 Tr(Sigma*G)/2-Phidc= -4.13944270451 = 8.73882914369 sum_i Sigma_oo(i)*n(i)/2= 4.43584628806 *n/2= 4.70342958376 :EORB -1.21697381531 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.637972741 Ry :2S 001: 2S -38.327045820 Ry :2PP001: 2P* -31.795391516 Ry :2P 001: 2P -31.371322679 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 7.963427719 1.178345418 -7.875765558 0.000000000 :1S 002: 1S -2844.609065843 Ry :2S 002: 2S -451.593922314 Ry :2PP002: 2P* -425.808179117 Ry :2P 002: 2P -395.442849447 Ry :3S 002: 3S -95.598248763 Ry :3PP002: 3P* -84.732311321 Ry :3P 002: 3P -78.813796908 Ry :3DD002: 3D* -59.792090327 Ry :3D 002: 3D -58.525920476 Ry :4S 002: 4S -18.303391272 Ry :4PP002: 4P* -14.306545311 Ry :4P 002: 4P -13.048732187 Ry :4DD002: 4D* -6.500210813 Ry :4D 002: 4D -6.282073629 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.052668825 11.385562677 24.540086655 0.000000000 :1S 003: 1S -36.453517564 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.408639972 5.861529260 7.483170934 -15.764601267 :1S 004: 1S -36.456052231 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838147 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.604713 0.000000 8473.911906 8571.516620 :RTO002: 2 491.077307 0.000000 537553.489506 538044.566813 :RTO003: 3 14.975071 0.000000 304.059817 319.034888 :RTO004: 4 14.969344 0.000000 304.061331 319.030675 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3670757 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5401239 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901482 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7330560 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293897 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05551 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3044665 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5420167 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6904878 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7328304 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292742 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016030 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003267 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001985 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001233 :DIS : CHARGE DISTANCE ( 0.0016030 for atom 1 spin 1) 0.0004750 :BIG check (qbig,qrms,qtot) 0.534D-03 0.524D-03 0.475D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.067283493292775E-008 20 :PLANE: INTERSTITIAL TOTAL 55.59144 DISTAN 0.517D-02 % :CHARG: CLM CHARGE TOTAL 1.27510 DISTAN 0.320D-01 % :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.235D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 117 :INFO : Bounds 0.371D-01 0.200D+00 0.362D+00 0.371D-01 :DIRM : MEMORY 8/8 RESCALE 2.348 RED 1.000 PRED 0.210 NEXT 0.276 :INFO : DMIXM and Projections 0.371D-01 0.276D+00 :DIRP : |BROYD|= 0.146D-02 |PRATT|= 0.512D-03 ANGLE= 73.0 DEGREES :DIRB : |BROYD|= 0.395D-02 |PRATT|= 0.132D-02 ANGLE= 66.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3035140 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5422008 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6904167 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7329242 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292899 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74441073 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 2.299 -2.105 -0.925 0.000 partial forces :FOR003: 3.ATOM 29.780 -29.083 -6.407 0.000 partial forces :FOR004: 4.ATOM 27.692 -11.281 -18.576 17.161 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.925 0.000 -2.105 partial forces :FCA003: 3.ATOM -6.407 0.000 -29.083 partial forces :FCA004: 4.ATOM -11.281 -18.576 17.161 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 -0.924782262 0.000000000 -2.104594971 partial forces :FGL003: 3.ATOM -6.406962765 0.000000000 -29.082627676 partial forces :FGL004: 4.ATOM -11.281280750 -18.576192372 17.160763881 partial forces ------- LaTiO3.scf0 -------- --------- :ITE140:140. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23815E+00 :EFG001: EFG = -3.18204 *10**21 V / m**2 V20 TOT/SRF= 2.42709 0.05826 V22 TOT/SRF= -0.21770 -0.01136 V22M TOT/SRF= 1.76678 0.02097 V21 TOT/SRF= -0.08455 0.00252 V21M TOT/SRF= -0.18744 -0.01003 -1.61898 1.76678 -0.08455 -3.18204 0.00000 0.00000 1.76678 -1.18358 -0.18744 0.00000 0.36305 0.00000 -0.08455 -0.18744 2.80256 0.00000 0.00000 2.81899 MAIN DIRECTIONS OF THE EFG 1.0000 0.8868 -0.0457 -0.8853 1.0000 -0.0670 -0.0136 0.1076 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 41.6 :ETA001: ASYMM. ETA = 0.77181 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25874E+00 :EFG002: EFG = -10.85684 *10**21 V / m**2 V20 TOT/SRF= 1.54219 0.00547 V22 TOT/SRF= -2.61052 -0.00738 V22M TOT/SRF= -9.61849 -0.03059 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.50091 -9.61849 0.00000 -10.85684 0.00000 0.00000 -9.61849 1.72014 0.00000 0.00000 9.07607 0.00000 0.00000 0.00000 1.78077 0.00000 0.00000 1.78077 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7648 0.0000 0.7648 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67195 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71668E+00 :EFG003: EFG = 1.39113 *10**21 V / m**2 V20 TOT/SRF= 1.20475 0.64351 V22 TOT/SRF= -0.17190 0.10568 V22M TOT/SRF= 0.16040 0.06239 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86746 0.16040 0.00000 -0.93068 0.00000 0.00000 0.16040 -0.52367 0.00000 0.00000 -0.46045 0.00000 0.00000 0.00000 1.39113 0.00000 0.00000 1.39113 MAIN DIRECTIONS OF THE EFG 1.0000 0.3941 0.0000 -0.3941 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 21.5 :ETA003: ASYMM. ETA = 0.33801 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71704E+00 :EFG004: EFG = -1.49725 *10**21 V / m**2 V20 TOT/SRF= 0.50671 0.15832 V22 TOT/SRF= 0.56492 0.29686 V22M TOT/SRF= -0.37294 0.05898 V21 TOT/SRF= 0.89133 0.55281 V21M TOT/SRF= 0.76956 -0.02796 0.27237 -0.37294 0.89133 1.39698 0.00000 0.00000 -0.37294 -0.85747 0.76956 0.00000 0.10027 0.00000 0.89133 0.76956 0.58510 0.00000 0.00000 -1.49725 MAIN DIRECTIONS OF THE EFG 0.7188 1.0000 0.5060 0.2224 -0.8203 1.0000 1.0000 -0.5363 -0.5861 :ANG004: ANGLE WITH OLD X-AXIS = 57.3 :ETA004: ASYMM. ETA = 0.86606 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 11.603318679 -3.425688188 11.086102327 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.356977157 -39.755827100 -30.907917431 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.529005248 -16.953793325 -26.333781888 33.045289259 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1723435E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1723435E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086366E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086366E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9110451E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9110451E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8178982E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8178982E-03 :DEN : DENSITY INTEGRAL = -29861.93701622 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92205 -0.92205 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31387 -0.31387 :VZERO:v0,v0c,v0x -1.81622 -0.92205 -0.89416 v5,v5c,v5x -1.81622 -0.92205 -0.89416 :VZERY:v0,v0c,v0x -1.23897 -0.31387 -0.92510 v5,v5c,v5x -1.23897 -0.31387 -0.92510 :VZERX:v0,v0c,v0x -1.85352 -0.95605 -0.89746 v5,v5c,v5x -1.85352 -0.95605 -0.89746 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5252 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 178 LOCAL ORBITAL :E1_0001: E( 1)= -1.7875 E(BOTTOM)= -2.230 E(TOP)= -1.345 1 2 177 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6847 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 184 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3679 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 194 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 98 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6022 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 191 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 195 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4695498 -3.4692276 -3.4689316 -3.4686262 -1.7482823 :EIG00006: -1.7479533 -1.7434965 -1.7431779 -1.7340263 -1.7339652 :EIG00011: -1.7309587 -1.7292526 -1.7181858 -1.7155266 -1.7154266 :EIG00016: -1.7128163 -1.6527516 -1.6465963 -1.6450741 -1.6420250 :EIG00021: -0.7231984 -0.6790002 -0.6740992 -0.6600049 -0.6572320 :EIG00026: -0.6528786 -0.6377321 -0.6346997 -0.6218876 -0.6181642 :EIG00031: -0.6050081 -0.6034608 -0.4587171 -0.4571186 -0.4541293 :EIG00036: -0.4508281 -0.4392904 -0.4322892 -0.4302390 -0.4278277 :EIG00041: -0.4253555 -0.3980739 -0.3787910 -0.3766706 0.2628848 :EIG00046: 0.2637382 0.2751238 0.2880409 0.3224927 0.3241344 :EIG00051: 0.3268246 0.3512846 0.3530455 0.3568438 0.3612375 :EIG00056: 0.3639406 0.3746382 0.3794762 0.3853998 0.3902947 :EIG00061: 0.3949696 0.3980840 0.4059645 0.4254600 0.4460054 :EIG00066: 0.4503758 0.4535045 0.4664877 0.4714188 0.4740344 :EIG00071: 0.4909309 0.5029644 0.5072929 0.5101193 0.5156539 :EIG00076: 0.5199809 0.5318444 0.5421016 0.5466886 0.5503736 :EIG00081: 0.7719746 0.7755486 0.7814228 0.7980053 0.8558245 :EIG00086: 0.8656354 0.8793189 0.8841134 0.8908250 0.8925184 :EIG00091: 0.8953643 0.8960714 0.9011667 0.9028271 0.9046652 :EIG00096: 0.9105414 0.9124158 0.9150726 0.9174225 0.9202404 :EIG00101: 0.9204460 0.9224921 0.9236811 0.9255644 0.9260293 :EIG00106: 0.9294018 0.9317498 0.9318823 0.9337834 0.9348555 :EIG00111: 0.9353793 0.9366501 0.9378634 0.9408162 0.9415823 :EIG00116: 0.9425568 0.9441076 0.9464196 0.9486753 0.9563173 :EIG00121: 0.9572883 0.9703944 0.9790134 0.9808071 0.9877610 :EIG00126: 0.9973542 0.9979956 1.0032036 1.0154927 1.0239428 :EIG00131: 1.0614407 1.0706270 1.0828071 1.0843953 1.0887245 :EIG00136: 1.0958347 1.1120691 1.1205944 1.1397185 1.1681382 :EIG00141: 1.1739580 1.1860505 1.1871288 1.1905824 1.1984220 :EIG00146: 1.2023119 1.2132712 1.2177087 1.2201409 1.3604898 :EIG00151: 1.4329576 1.4345170 1.4928754 1.5250326 1.5646326 :EIG00156: 1.6577853 1.6631131 1.6922634 1.6976402 1.6987084 :EIG00161: 1.7073659 1.7124995 1.7271771 1.7559255 1.7775740 :EIG00166: 1.7823583 1.7872242 1.7908680 1.8018312 1.8269096 :EIG00171: 1.8409434 1.8624217 1.8734452 1.8864573 1.9158014 :EIG00176: 1.9334871 1.9499505 1.9565389 1.9664859 1.9915643 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.539632 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4773 0.0375 1.9805 1.9821 1.9829 0.2448 0.2736 0.4851 0.2879 0.1859 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4380 5.7787 -1.7144 0.0502 -0.5980 0.0056 -0.5886 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: 0.0852 0.3533 0.1668 0.3692 1.4271 0.6199 0.0319 0.3999 QXX QXY QYY QZZ UP TO R :VZZ001: -1.59334 1.91021 -1.29462 2.88796 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691795 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9270 5.2205 0.3683 0.1681 1.7425 1.7390 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6390 4.9430 -0.4499 0.0142 -0.6061 0.0048 -0.6015 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: 0.0457 0.4499 0.2776 0.4554 0.3541 0.4337 0.1633 0.4660 QXX QXY QYY QZZ UP TO R :VZZ002: -3.50105 -9.60786 1.71653 1.78451 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732931 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0053 0.0171 0.0041 1.3396 1.3296 1.3361 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6238 0.0427 -0.8103 0.0065 -1.2711 0.0018 -1.5266 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: 0.0141 0.3962 3.9625 0.4084 0.0106 0.6072 0.0023 0.5782 QXX QXY QYY QZZ UP TO R :VZZ003: -0.57393 0.09116 0.00089 0.57304 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729537 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0041 0.0158 0.0039 1.3362 1.3360 1.3319 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8228 0.0061 -1.2964 0.0017 -1.5549 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: 0.0142 0.3915 3.9643 0.4095 0.0097 0.5929 0.0021 0.5606 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05161 -0.43448 -0.43808 0.38647 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.060567 :SUM : SUM OF EIGENVALUES = -75.076599721 :XSUM : SUM OF EIGENVALUES = -107.149420317 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24277670546 Phidc= 5.38221940997 Eimp-TrlogGimp= 2.30242962293 Tr(Sigma*G)/2-Phidc= -4.13944270451 = 8.73882914369 sum_i Sigma_oo(i)*n(i)/2= 4.43584628806 *n/2= 4.70342958376 :EORB -1.21697381531 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.637847397 Ry :2S 001: 2S -38.326870856 Ry :2PP001: 2P* -31.795221787 Ry :2P 001: 2P -31.371152622 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.781871105 1.464863136 -11.690451777 0.000000000 :1S 002: 1S -2844.609071738 Ry :2S 002: 2S -451.593919216 Ry :2PP002: 2P* -425.808177122 Ry :2P 002: 2P -395.442847026 Ry :3S 002: 3S -95.598246737 Ry :3PP002: 3P* -84.732309208 Ry :3P 002: 3P -78.813795126 Ry :3DD002: 3D* -59.792087529 Ry :3D 002: 3D -58.525917762 Ry :4S 002: 4S -18.303411571 Ry :4PP002: 4P* -14.306567528 Ry :4P 002: 4P -13.048756722 Ry :4DD002: 4D* -6.500239705 Ry :4D 002: 4D -6.282103223 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.958043756 11.303182753 24.473949064 0.000000000 :1S 003: 1S -36.453449292 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.494782484 5.815644459 7.569736497 -15.840907424 :1S 004: 1S -36.456218368 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838143 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.603387 0.000000 8473.912492 8571.515879 :RTO002: 2 491.065586 0.000000 537553.485807 538044.551393 :RTO003: 3 14.974888 0.000000 304.059818 319.034705 :RTO004: 4 14.969403 0.000000 304.061500 319.030903 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3667742 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5396318 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901767 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7329311 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7295372 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05403 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3035140 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5422008 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6904167 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7329242 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292899 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022008 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002128 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002017 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003609 :DIS : CHARGE DISTANCE ( 0.0022008 for atom 1 spin 1) 0.0006674 :BIG check (qbig,qrms,qtot) 0.734D-03 0.720D-03 0.667D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.174214642729486E-008 20 :PLANE: INTERSTITIAL TOTAL 55.58929 DISTAN 0.531D-02 % :CHARG: CLM CHARGE TOTAL 1.27510 DISTAN 0.322D-01 % :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.235D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 118 :INFO : Bounds 0.367D-01 0.200D+00 0.542D+00 0.367D-01 :DIRM : MEMORY 8/8 RESCALE 2.350 RED 1.010 PRED 0.276 NEXT 0.185 :INFO : DMIXM and Projections 0.367D-01 0.185D+00 :DIRP : |BROYD|= 0.213D-02 |PRATT|= 0.520D-03 ANGLE= 115.1 DEGREES :DIRB : |BROYD|= 0.616D-02 |PRATT|= 0.132D-02 ANGLE= 121.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3041292 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5420924 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6904516 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327957 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293140 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74538658 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 2.052 -1.961 -0.604 0.000 partial forces :FOR003: 3.ATOM 29.171 -28.453 -6.434 0.000 partial forces :FOR004: 4.ATOM 27.787 -11.138 -18.764 17.204 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.604 0.000 -1.961 partial forces :FCA003: 3.ATOM -6.434 0.000 -28.453 partial forces :FCA004: 4.ATOM -11.138 -18.764 17.204 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 -0.604349450 0.000000000 -1.960825052 partial forces :FGL003: 3.ATOM -6.433968367 0.000000000 -28.452644347 partial forces :FGL004: 4.ATOM -11.138148866 -18.764045391 17.204381835 partial forces ------- LaTiO3.scf0 -------- --------- :ITE141:141. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23813E+00 :EFG001: EFG = -3.15860 *10**21 V / m**2 V20 TOT/SRF= 2.40800 0.05773 V22 TOT/SRF= -0.21497 -0.01140 V22M TOT/SRF= 1.75459 0.02065 V21 TOT/SRF= -0.08422 0.00244 V21M TOT/SRF= -0.18808 -0.01000 -1.60523 1.75459 -0.08422 -3.15860 0.00000 0.00000 1.75459 -1.17529 -0.18808 0.00000 0.36146 0.00000 -0.08422 -0.18808 2.78052 0.00000 0.00000 2.79714 MAIN DIRECTIONS OF THE EFG 1.0000 0.8875 -0.0461 -0.8860 1.0000 -0.0677 -0.0139 0.1086 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 41.6 :ETA001: ASYMM. ETA = 0.77112 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25875E+00 :EFG002: EFG = -10.84858 *10**21 V / m**2 V20 TOT/SRF= 1.54249 0.00545 V22 TOT/SRF= -2.60665 -0.00750 V22M TOT/SRF= -9.61080 -0.03059 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49721 -9.61080 0.00000 -10.84858 0.00000 0.00000 -9.61080 1.71609 0.00000 0.00000 9.06746 0.00000 0.00000 0.00000 1.78112 0.00000 0.00000 1.78112 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7649 0.0000 0.7649 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67164 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71662E+00 :EFG003: EFG = 1.37767 *10**21 V / m**2 V20 TOT/SRF= 1.19310 0.64353 V22 TOT/SRF= -0.16946 0.10561 V22M TOT/SRF= 0.16008 0.06237 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85830 0.16008 0.00000 -0.92195 0.00000 0.00000 0.16008 -0.51937 0.00000 0.00000 -0.45572 0.00000 0.00000 0.00000 1.37767 0.00000 0.00000 1.37767 MAIN DIRECTIONS OF THE EFG 1.0000 0.3976 0.0000 -0.3976 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 21.7 :ETA003: ASYMM. ETA = 0.33842 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71708E+00 :EFG004: EFG = -1.48966 *10**21 V / m**2 V20 TOT/SRF= 0.50259 0.15852 V22 TOT/SRF= 0.55854 0.29671 V22M TOT/SRF= -0.37266 0.05901 V21 TOT/SRF= 0.87974 0.55284 V21M TOT/SRF= 0.77052 -0.02789 0.26837 -0.37266 0.87974 1.38262 0.00000 0.00000 -0.37266 -0.84871 0.77052 0.00000 0.10704 0.00000 0.87974 0.77052 0.58034 0.00000 0.00000 -1.48966 MAIN DIRECTIONS OF THE EFG 0.7139 1.0000 0.5058 0.2261 -0.8166 1.0000 1.0000 -0.5293 -0.5872 :ANG004: ANGLE WITH OLD X-AXIS = 57.5 :ETA004: ASYMM. ETA = 0.85629 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 6.062397209 -2.472532951 5.535272416 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 51.193524940 -40.814499237 -30.902324311 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.406826080 -17.264392312 -26.063003818 32.930843364 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1722591E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1722591E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086414E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086414E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9122766E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9122766E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8193810E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8193810E-03 :DEN : DENSITY INTEGRAL = -29861.92650225 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92216 -0.92216 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31382 -0.31382 :VZERO:v0,v0c,v0x -1.81630 -0.92216 -0.89415 v5,v5c,v5x -1.81630 -0.92216 -0.89415 :VZERY:v0,v0c,v0x -1.23893 -0.31382 -0.92511 v5,v5c,v5x -1.23893 -0.31382 -0.92511 :VZERX:v0,v0c,v0x -1.85353 -0.95603 -0.89750 v5,v5c,v5x -1.85353 -0.95603 -0.89750 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5252 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 178 LOCAL ORBITAL :E1_0001: E( 1)= -1.7875 E(BOTTOM)= -2.230 E(TOP)= -1.345 1 2 176 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6847 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 188 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3679 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 190 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 99 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6023 E(BOTTOM)= -1.532 E(TOP)= 0.327 1 2 197 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6032 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 194 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4695723 -3.4692500 -3.4689541 -3.4686488 -1.7482059 :EIG00006: -1.7478767 -1.7434191 -1.7431005 -1.7340486 -1.7339760 :EIG00011: -1.7309640 -1.7292627 -1.7183144 -1.7156605 -1.7155410 :EIG00016: -1.7129461 -1.6527456 -1.6465939 -1.6450682 -1.6420195 :EIG00021: -0.7231091 -0.6789570 -0.6740748 -0.6599806 -0.6572505 :EIG00026: -0.6528547 -0.6376290 -0.6346314 -0.6218178 -0.6181800 :EIG00031: -0.6049152 -0.6034719 -0.4586913 -0.4571109 -0.4541219 :EIG00036: -0.4508284 -0.4392737 -0.4322701 -0.4302177 -0.4278163 :EIG00041: -0.4253558 -0.3980542 -0.3787569 -0.3766357 0.2629309 :EIG00046: 0.2638101 0.2752015 0.2880037 0.3225861 0.3241312 :EIG00051: 0.3269018 0.3513395 0.3531151 0.3569273 0.3612964 :EIG00056: 0.3639727 0.3746335 0.3795212 0.3854649 0.3903335 :EIG00061: 0.3949704 0.3981188 0.4060439 0.4254029 0.4459861 :EIG00066: 0.4503302 0.4535032 0.4665115 0.4713633 0.4740914 :EIG00071: 0.4909302 0.5029970 0.5073035 0.5102194 0.5157637 :EIG00076: 0.5200868 0.5319093 0.5421556 0.5467223 0.5504408 :EIG00081: 0.7719453 0.7755481 0.7814318 0.7980041 0.8558168 :EIG00086: 0.8656050 0.8792861 0.8841126 0.8907956 0.8925228 :EIG00091: 0.8953480 0.8960598 0.9011491 0.9028242 0.9046445 :EIG00096: 0.9105257 0.9124032 0.9150414 0.9173903 0.9202206 :EIG00101: 0.9204247 0.9224698 0.9236639 0.9255379 0.9260032 :EIG00106: 0.9293815 0.9317253 0.9318648 0.9337732 0.9348293 :EIG00111: 0.9353551 0.9366269 0.9378416 0.9407960 0.9415618 :EIG00116: 0.9425293 0.9440712 0.9463917 0.9486400 0.9562880 :EIG00121: 0.9572727 0.9703515 0.9790255 0.9808330 0.9877551 :EIG00126: 0.9973563 0.9979889 1.0032213 1.0154685 1.0239497 :EIG00131: 1.0614509 1.0706489 1.0828132 1.0843698 1.0887419 :EIG00136: 1.0958596 1.1120894 1.1205870 1.1397178 1.1681559 :EIG00141: 1.1739749 1.1860992 1.1871811 1.1906382 1.1984278 :EIG00146: 1.2023000 1.2132965 1.2177437 1.2201712 1.3605228 :EIG00151: 1.4329741 1.4345462 1.4929001 1.5250505 1.5646472 :EIG00156: 1.6577955 1.6631676 1.6922677 1.6976561 1.6987157 :EIG00161: 1.7073625 1.7125102 1.7272054 1.7559474 1.7776055 :EIG00166: 1.7823879 1.7872491 1.7908654 1.8018514 1.8269393 :EIG00171: 1.8409322 1.8624055 1.8734287 1.8864575 1.9158091 :EIG00176: 1.9334997 1.9499438 1.9565435 1.9665048 1.9915795 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.539892 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4775 0.0375 1.9805 1.9821 1.9829 0.2448 0.2736 0.4852 0.2880 0.1859 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4380 5.7787 -1.7144 0.0502 -0.5979 0.0056 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0852 0.3535 0.1668 0.3692 1.4274 0.6200 0.0319 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: -1.59800 1.91565 -1.29514 2.89314 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691931 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2206 0.3683 0.1682 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6390 4.9430 -0.4499 0.0142 -0.6061 0.0048 -0.6015 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: 0.0457 0.4499 0.2776 0.4554 0.3541 0.4338 0.1634 0.4660 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49748 -9.60916 1.71994 1.77754 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.733177 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0055 0.0171 0.0041 1.3397 1.3297 1.3361 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6239 0.0428 -0.8103 0.0065 -1.2711 0.0018 -1.5267 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: 0.0141 0.3961 3.9628 0.4083 0.0106 0.6073 0.0023 0.5782 QXX QXY QYY QZZ UP TO R :VZZ003: -0.57507 0.09142 -0.00052 0.57559 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729231 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0038 0.0158 0.0039 1.3361 1.3359 1.3318 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6252 0.0398 -0.8228 0.0061 -1.2964 0.0017 -1.5549 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: 0.0142 0.3916 3.9640 0.4096 0.0097 0.5929 0.0021 0.5607 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05105 -0.43429 -0.43738 0.38634 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.061083 :SUM : SUM OF EIGENVALUES = -75.072811609 :XSUM : SUM OF EIGENVALUES = -107.143393549 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24277670546 Phidc= 5.38221940997 Eimp-TrlogGimp= 2.30242962293 Tr(Sigma*G)/2-Phidc= -4.13944270451 = 8.73882914369 sum_i Sigma_oo(i)*n(i)/2= 4.43584628806 *n/2= 4.70342958376 :EORB -1.21697381531 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.637667525 Ry :2S 001: 2S -38.326839606 Ry :2PP001: 2P* -31.795173473 Ry :2P 001: 2P -31.371105405 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 6.560328043 0.413928105 -6.547256491 0.000000000 :1S 002: 1S -2844.609224410 Ry :2S 002: 2S -451.594073831 Ry :2PP002: 2P* -425.808332270 Ry :2P 002: 2P -395.443002015 Ry :3S 002: 3S -95.598381812 Ry :3PP002: 3P* -84.732445325 Ry :3P 002: 3P -78.813929778 Ry :3DD002: 3D* -59.792226109 Ry :3D 002: 3D -58.526055883 Ry :4S 002: 4S -18.303490080 Ry :4PP002: 4P* -14.306642323 Ry :4P 002: 4P -13.048826799 Ry :4DD002: 4D* -6.500300593 Ry :4D 002: 4D -6.282162635 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.081251901 11.444460477 24.544215793 0.000000000 :1S 003: 1S -36.453591245 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.404144300 5.890158222 7.473352933 -15.753334869 :1S 004: 1S -36.455900499 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838153 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.603540 0.000000 8473.910739 8571.514279 :RTO002: 2 491.076114 0.000000 537553.496931 538044.573045 :RTO003: 3 14.975182 0.000000 304.059868 319.035050 :RTO004: 4 14.969065 0.000000 304.061243 319.030308 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3676239 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5398918 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903123 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7331767 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292309 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05499 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3041292 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5420924 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6904516 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327957 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293140 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020878 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003552 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003139 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003689 :DIS : CHARGE DISTANCE ( 0.0020878 for atom 1 spin 1) 0.0006989 :BIG check (qbig,qrms,qtot) 0.696D-03 0.697D-03 0.699D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.367045826437376E-008 20 :PLANE: INTERSTITIAL TOTAL 55.59144 DISTAN 0.554D-02 % :CHARG: CLM CHARGE TOTAL 1.27510 DISTAN 0.352D-01 % :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.236D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 119 :INFO : Bounds 0.338D-01 0.200D+00 0.189D+00 0.338D-01 :DIRM : MEMORY 8/8 RESCALE 2.361 RED 1.086 PRED 0.185 NEXT 0.529 :INFO : DMIXM and Projections 0.338D-01 0.529D+00 :DIRP : |BROYD|= 0.105D-01 |PRATT|= 0.502D-03 ANGLE= 31.0 DEGREES :DIRB : |BROYD|= 0.302D-01 |PRATT|= 0.132D-02 ANGLE= 31.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.034 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3079454 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5411090 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6907480 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7328378 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7291594 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74508647 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 2.294 -2.059 -1.012 0.000 partial forces :FOR003: 3.ATOM 30.050 -29.370 -6.358 0.000 partial forces :FOR004: 4.ATOM 27.749 -11.374 -18.590 17.178 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.012 0.000 -2.059 partial forces :FCA003: 3.ATOM -6.358 0.000 -29.370 partial forces :FCA004: 4.ATOM -11.374 -18.590 17.178 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.011984075 0.000000000 -2.058604846 partial forces :FGL003: 3.ATOM -6.358108518 0.000000000 -29.370038760 partial forces :FGL004: 4.ATOM -11.374234090 -18.589650885 17.177508495 partial forces ------- LaTiO3.scf0 -------- --------- :ITE142:142. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23795E+00 :EFG001: EFG = -3.22045 *10**21 V / m**2 V20 TOT/SRF= 2.41893 0.05850 V22 TOT/SRF= -0.15795 -0.00998 V22M TOT/SRF= 1.81437 0.02236 V21 TOT/SRF= -0.05238 0.00325 V21M TOT/SRF= -0.24366 -0.01148 -1.55452 1.81437 -0.05238 -3.22045 0.00000 0.00000 1.81437 -1.23862 -0.24366 0.00000 0.40534 0.00000 -0.05238 -0.24366 2.79314 0.00000 0.00000 2.81512 MAIN DIRECTIONS OF THE EFG 1.0000 0.9225 -0.0454 -0.9190 1.0000 -0.0804 -0.0285 0.1223 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.7 :ETA001: ASYMM. ETA = 0.74827 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25898E+00 :EFG002: EFG = -10.87452 *10**21 V / m**2 V20 TOT/SRF= 1.55819 0.00557 V22 TOT/SRF= -2.59236 -0.00748 V22M TOT/SRF= -9.63215 -0.03058 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49198 -9.63215 0.00000 -10.87452 0.00000 0.00000 -9.63215 1.69274 0.00000 0.00000 9.07528 0.00000 0.00000 0.00000 1.79924 0.00000 0.00000 1.79924 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7664 0.0000 0.7664 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66909 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71702E+00 :EFG003: EFG = 1.39434 *10**21 V / m**2 V20 TOT/SRF= 1.20753 0.64325 V22 TOT/SRF= -0.16862 0.10562 V22M TOT/SRF= 0.16127 0.06238 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86579 0.16127 0.00000 -0.93049 0.00000 0.00000 0.16127 -0.52855 0.00000 0.00000 -0.46385 0.00000 0.00000 0.00000 1.39434 0.00000 0.00000 1.39434 MAIN DIRECTIONS OF THE EFG 1.0000 0.4012 0.0000 -0.4012 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 21.9 :ETA003: ASYMM. ETA = 0.33467 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71696E+00 :EFG004: EFG = -1.49681 *10**21 V / m**2 V20 TOT/SRF= 0.50794 0.15886 V22 TOT/SRF= 0.57577 0.29728 V22M TOT/SRF= -0.36935 0.05899 V21 TOT/SRF= 0.89039 0.55325 V21M TOT/SRF= 0.76522 -0.02826 0.28251 -0.36935 0.89039 1.39953 0.00000 0.00000 -0.36935 -0.86902 0.76522 0.00000 -1.49681 0.00000 0.89039 0.76522 0.58651 0.00000 0.00000 0.09728 MAIN DIRECTIONS OF THE EFG 0.7246 0.4979 1.0000 0.2193 1.0000 -0.8145 1.0000 -0.5801 -0.5459 :ANG004: ANGLE WITH OLD X-AXIS = 57.0 :ETA004: ASYMM. ETA = 0.87002 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 6.454080547 -5.001071959 4.079759180 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.854835054 -40.280490661 -31.043458578 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 44.749552052 -16.945233629 -25.564344784 32.585974618 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1726518E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1726518E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086404E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086404E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9131901E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9131901E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8164569E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8164569E-03 :DEN : DENSITY INTEGRAL = -29861.90181421 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92225 -0.92225 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31453 -0.31453 :VZERO:v0,v0c,v0x -1.81643 -0.92225 -0.89418 v5,v5c,v5x -1.81643 -0.92225 -0.89418 :VZERY:v0,v0c,v0x -1.23963 -0.31453 -0.92510 v5,v5c,v5x -1.23963 -0.31453 -0.92510 :VZERX:v0,v0c,v0x -1.85365 -0.95618 -0.89747 v5,v5c,v5x -1.85365 -0.95618 -0.89747 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5264 E(BOTTOM)= -3.821 E(TOP)= -3.232 2 3 180 LOCAL ORBITAL :E1_0001: E( 1)= -1.7886 E(BOTTOM)= -2.231 E(TOP)= -1.347 1 2 174 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.195 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6843 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 190 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3675 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 194 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 101 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6019 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 193 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6035 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 189 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4707796 -3.4704578 -3.4701616 -3.4698566 -1.7495211 :EIG00006: -1.7491912 -1.7447347 -1.7444251 -1.7352432 -1.7351286 :EIG00011: -1.7323334 -1.7305223 -1.7190672 -1.7164520 -1.7163191 :EIG00016: -1.7137239 -1.6523988 -1.6462727 -1.6447167 -1.6416675 :EIG00021: -0.7232771 -0.6790050 -0.6740312 -0.6599489 -0.6570512 :EIG00026: -0.6528250 -0.6378631 -0.6347722 -0.6219753 -0.6180333 :EIG00031: -0.6051783 -0.6033831 -0.4584712 -0.4568316 -0.4538232 :EIG00036: -0.4505189 -0.4389822 -0.4319867 -0.4299446 -0.4275127 :EIG00041: -0.4250612 -0.3978662 -0.3785680 -0.3764500 0.2627808 :EIG00046: 0.2636062 0.2748925 0.2881453 0.3220512 0.3240299 :EIG00051: 0.3264559 0.3512368 0.3529728 0.3567053 0.3611023 :EIG00056: 0.3639093 0.3746684 0.3793831 0.3852902 0.3902517 :EIG00061: 0.3950486 0.3980118 0.4058901 0.4256046 0.4461104 :EIG00066: 0.4505161 0.4535923 0.4665245 0.4716400 0.4740238 :EIG00071: 0.4910293 0.5030040 0.5073641 0.5099732 0.5154599 :EIG00076: 0.5198220 0.5317846 0.5420426 0.5467203 0.5503174 :EIG00081: 0.7714695 0.7750055 0.7806208 0.7971795 0.8553387 :EIG00086: 0.8650797 0.8790867 0.8836980 0.8910205 0.8922146 :EIG00091: 0.8952873 0.8959782 0.9013649 0.9026455 0.9050060 :EIG00096: 0.9108343 0.9126433 0.9154112 0.9177897 0.9205819 :EIG00101: 0.9208329 0.9228496 0.9240066 0.9256556 0.9263547 :EIG00106: 0.9297023 0.9320610 0.9322199 0.9338258 0.9351981 :EIG00111: 0.9356690 0.9368225 0.9382185 0.9410739 0.9418549 :EIG00116: 0.9428256 0.9444223 0.9466767 0.9485374 0.9559814 :EIG00121: 0.9574569 0.9703731 0.9785512 0.9801813 0.9871955 :EIG00126: 0.9970909 0.9980452 1.0030937 1.0151734 1.0241284 :EIG00131: 1.0615621 1.0708194 1.0830345 1.0839271 1.0887549 :EIG00136: 1.0958991 1.1119900 1.1205179 1.1396437 1.1683516 :EIG00141: 1.1742244 1.1852886 1.1871586 1.1896519 1.1981876 :EIG00146: 1.2021052 1.2134065 1.2178249 1.2203247 1.3605500 :EIG00151: 1.4330684 1.4346316 1.4929552 1.5251321 1.5647164 :EIG00156: 1.6579096 1.6631237 1.6922562 1.6976274 1.6987317 :EIG00161: 1.7074087 1.7124843 1.7272825 1.7558778 1.7775217 :EIG00166: 1.7824698 1.7872057 1.7908877 1.8017830 1.8269385 :EIG00171: 1.8408637 1.8624532 1.8735002 1.8865101 1.9158218 :EIG00176: 1.9335332 1.9499444 1.9565855 1.9665240 1.9915092 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.543402 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9457 1.4808 0.0375 1.9806 1.9821 1.9830 0.2454 0.2742 0.4863 0.2885 0.1864 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4392 5.7790 -1.7155 0.0502 -0.5980 0.0056 -0.5886 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: 0.0853 0.3533 0.1667 0.3690 1.4306 0.6197 0.0319 0.3997 QXX QXY QYY QZZ UP TO R :VZZ001: -1.61444 1.89337 -1.28315 2.89759 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691066 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9270 5.2204 0.3680 0.1678 1.7425 1.7390 1.7389 0.0638 0.0804 0.0677 0.0756 0.0804 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6386 4.9427 -0.4496 0.0142 -0.6061 0.0048 -0.6015 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: 0.0457 0.4499 0.2777 0.4553 0.3538 0.4337 0.1630 0.4658 QXX QXY QYY QZZ UP TO R :VZZ002: -3.50056 -9.61005 1.70539 1.79517 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732347 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0047 0.0171 0.0041 1.3395 1.3296 1.3357 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6909 -0.6235 0.0427 -0.8099 0.0065 -1.2711 0.0018 -1.5270 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: 0.0141 0.3963 3.9620 0.4085 0.0106 0.6070 0.0023 0.5781 QXX QXY QYY QZZ UP TO R :VZZ003: -0.57928 0.08962 -0.01005 0.58932 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729757 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0043 0.0158 0.0039 1.3362 1.3362 1.3319 0.0030 0.0026 0.0029 0.0041 0.0033 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: 1.6903 -0.6255 0.0398 -0.8223 0.0061 -1.2966 0.0017 -1.5556 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: 0.0142 0.3915 3.9645 0.4094 0.0097 0.5927 0.0021 0.5603 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05855 -0.43439 -0.45192 0.39337 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.070250 :SUM : SUM OF EIGENVALUES = -75.101877285 :XSUM : SUM OF EIGENVALUES = -107.189353878 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24277670546 Phidc= 5.38221940997 Eimp-TrlogGimp= 2.30242962293 Tr(Sigma*G)/2-Phidc= -4.13944270451 = 8.73882914369 sum_i Sigma_oo(i)*n(i)/2= 4.43584628806 *n/2= 4.70342958376 :EORB -1.21697381531 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.640494030 Ry :2S 001: 2S -38.328918448 Ry :2PP001: 2P* -31.797343067 Ry :2P 001: 2P -31.373269022 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 5.967757482 2.450472664 -5.441444026 0.000000000 :1S 002: 1S -2844.608513037 Ry :2S 002: 2S -451.593398034 Ry :2PP002: 2P* -425.807649816 Ry :2P 002: 2P -395.442321986 Ry :3S 002: 3S -95.597762330 Ry :3PP002: 3P* -84.731822850 Ry :3P 002: 3P -78.813310681 Ry :3DD002: 3D* -59.791599041 Ry :3D 002: 3D -58.525429927 Ry :4S 002: 4S -18.302966835 Ry :4PP002: 4P* -14.306123026 Ry :4P 002: 4P -13.048313189 Ry :4DD002: 4D* -6.499798974 Ry :4D 002: 4D -6.281662970 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.046833538 11.422542856 24.516458128 0.000000000 :1S 003: 1S -36.453134822 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.391284332 5.848252712 7.455530270 -15.762371269 :1S 004: 1S -36.456482686 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838131 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.614366 0.000000 8473.919785 8571.534151 :RTO002: 2 491.048449 0.000000 537553.476252 538044.524701 :RTO003: 3 14.974745 0.000000 304.059632 319.034377 :RTO004: 4 14.969912 0.000000 304.061452 319.031364 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3653648 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5434018 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6894470 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7323468 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7297572 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06420 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3079454 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5411090 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6907480 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7328378 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7291594 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0041801 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011005 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007672 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0008707 :DIS : CHARGE DISTANCE ( 0.0041801 for atom 1 spin 1) 0.0015578 :BIG check (qbig,qrms,qtot) 0.139D-02 0.144D-02 0.156D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.238785422685369E-009 20 :PLANE: INTERSTITIAL TOTAL 55.60031 DISTAN 0.284D-02 % :CHARG: CLM CHARGE TOTAL 1.27510 DISTAN 0.315D-01 % :REDuction and DMIX in Broyd: 1.0969 0.2000 :INFO : Dynamic rescale 0.242D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 120 :INFO : Bounds 0.398D-01 0.200D+00 0.173D+00 0.398D-01 :DIRM : MEMORY 8/8 RESCALE 2.423 RED 0.850 PRED 0.529 NEXT 0.576 :INFO : DMIXM and Projections 0.398D-01 0.576D+00 :DIRP : |BROYD|= 0.374D-02 |PRATT|= 0.311D-03 ANGLE= 49.5 DEGREES :DIRB : |BROYD|= 0.107D-01 |PRATT|= 0.133D-02 ANGLE= 43.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3045247 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5417645 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6904390 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7329431 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293611 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73743446 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 2.891 -2.551 -1.362 0.000 partial forces :FOR003: 3.ATOM 29.587 -28.858 -6.527 0.000 partial forces :FOR004: 4.ATOM 27.094 -11.097 -18.109 16.824 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.362 0.000 -2.551 partial forces :FCA003: 3.ATOM -6.527 0.000 -28.858 partial forces :FCA004: 4.ATOM -11.097 -18.109 16.824 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.361684846 0.000000000 -2.550599295 partial forces :FGL003: 3.ATOM -6.527000450 0.000000000 -28.857947805 partial forces :FGL004: 4.ATOM -11.096980917 -18.108814514 16.823603349 partial forces ------- LaTiO3.scf0 -------- --------- :ITE143:143. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23806E+00 :EFG001: EFG = -3.22589 *10**21 V / m**2 V20 TOT/SRF= 2.42893 0.05853 V22 TOT/SRF= -0.16123 -0.01000 V22M TOT/SRF= 1.81408 0.02227 V21 TOT/SRF= -0.05687 0.00324 V21M TOT/SRF= -0.23723 -0.01131 -1.56357 1.81408 -0.05687 -3.22589 0.00000 0.00000 1.81408 -1.24111 -0.23723 0.00000 0.39998 0.00000 -0.05687 -0.23723 2.80468 0.00000 0.00000 2.82591 MAIN DIRECTIONS OF THE EFG 1.0000 0.9204 -0.0454 -0.9172 1.0000 -0.0786 -0.0266 0.1204 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.7 :ETA001: ASYMM. ETA = 0.75202 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25882E+00 :EFG002: EFG = -10.87772 *10**21 V / m**2 V20 TOT/SRF= 1.55454 0.00559 V22 TOT/SRF= -2.60524 -0.00738 V22M TOT/SRF= -9.63417 -0.03058 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.50275 -9.63417 0.00000 -10.87772 0.00000 0.00000 -9.63417 1.70772 0.00000 0.00000 9.08269 0.00000 0.00000 0.00000 1.79503 0.00000 0.00000 1.79503 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7655 0.0000 0.7655 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.66996 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71697E+00 :EFG003: EFG = 1.40787 *10**21 V / m**2 V20 TOT/SRF= 1.21925 0.64311 V22 TOT/SRF= -0.17304 0.10562 V22M TOT/SRF= 0.16246 0.06243 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.87697 0.16246 0.00000 -0.94128 0.00000 0.00000 0.16246 -0.53090 0.00000 0.00000 -0.46658 0.00000 0.00000 0.00000 1.40787 0.00000 0.00000 1.40787 MAIN DIRECTIONS OF THE EFG 1.0000 0.3959 0.0000 -0.3959 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 21.6 :ETA003: ASYMM. ETA = 0.33718 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71697E+00 :EFG004: EFG = -1.50454 *10**21 V / m**2 V20 TOT/SRF= 0.51294 0.15867 V22 TOT/SRF= 0.58000 0.29726 V22M TOT/SRF= -0.36959 0.05898 V21 TOT/SRF= 0.90246 0.55306 V21M TOT/SRF= 0.76539 -0.02823 0.28385 -0.36959 0.90246 1.41456 0.00000 0.00000 -0.36959 -0.87614 0.76539 0.00000 0.08998 0.00000 0.90246 0.76539 0.59229 0.00000 0.00000 -1.50454 MAIN DIRECTIONS OF THE EFG 0.7273 1.0000 0.4993 0.2168 -0.8182 1.0000 1.0000 -0.5499 -0.5799 :ANG004: ANGLE WITH OLD X-AXIS = 56.9 :ETA004: ASYMM. ETA = 0.88039 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 11.084455440 -3.980914341 10.344925008 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.084338114 -39.486894330 -30.809513150 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.231802914 -16.781925196 -26.143500740 32.875528143 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1726082E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1726082E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086390E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086390E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9116961E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9116961E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8150445E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8150445E-03 :DEN : DENSITY INTEGRAL = -29861.89684256 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92214 -0.92214 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31428 -0.31428 :VZERO:v0,v0c,v0x -1.81629 -0.92214 -0.89415 v5,v5c,v5x -1.81629 -0.92214 -0.89415 :VZERY:v0,v0c,v0x -1.23933 -0.31428 -0.92506 v5,v5c,v5x -1.23933 -0.31428 -0.92506 :VZERX:v0,v0c,v0x -1.85353 -0.95609 -0.89744 v5,v5c,v5x -1.85353 -0.95609 -0.89744 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5257 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 188 LOCAL ORBITAL :E1_0001: E( 1)= -1.7880 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 182 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 188 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 197 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6019 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 192 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6034 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 193 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4701103 -3.4697884 -3.4694921 -3.4691871 -1.7488970 :EIG00006: -1.7485660 -1.7441060 -1.7437951 -1.7346134 -1.7345159 :EIG00011: -1.7316997 -1.7298883 -1.7184738 -1.7158609 -1.7157209 :EIG00016: -1.7131222 -1.6526583 -1.6465101 -1.6449800 -1.6419311 :EIG00021: -0.7232625 -0.6789855 -0.6740436 -0.6599587 -0.6570949 :EIG00026: -0.6528320 -0.6378175 -0.6347298 -0.6219273 -0.6180440 :EIG00031: -0.6050974 -0.6033659 -0.4586636 -0.4570315 -0.4540359 :EIG00036: -0.4507318 -0.4392175 -0.4322027 -0.4301593 -0.4277294 :EIG00041: -0.4252556 -0.3980161 -0.3787363 -0.3766193 0.2628421 :EIG00046: 0.2636533 0.2750029 0.2881848 0.3222225 0.3241504 :EIG00051: 0.3266176 0.3512652 0.3530043 0.3567582 0.3611558 :EIG00056: 0.3639419 0.3746896 0.3794535 0.3853480 0.3902880 :EIG00061: 0.3950659 0.3980572 0.4059253 0.4256006 0.4461104 :EIG00066: 0.4505278 0.4535891 0.4665315 0.4715962 0.4740498 :EIG00071: 0.4910185 0.5030102 0.5073646 0.5100324 0.5155365 :EIG00076: 0.5198837 0.5318200 0.5420816 0.5467466 0.5503553 :EIG00081: 0.7717758 0.7753332 0.7809877 0.7975765 0.8556245 :EIG00086: 0.8653471 0.8792124 0.8839460 0.8908741 0.8923379 :EIG00091: 0.8953070 0.8959719 0.9012022 0.9026608 0.9047429 :EIG00096: 0.9106036 0.9124645 0.9151570 0.9175131 0.9203178 :EIG00101: 0.9205415 0.9225804 0.9237575 0.9255899 0.9260987 :EIG00106: 0.9294622 0.9318189 0.9319595 0.9337060 0.9349368 :EIG00111: 0.9354316 0.9366747 0.9379456 0.9408631 0.9416413 :EIG00116: 0.9426084 0.9441799 0.9464729 0.9485909 0.9561192 :EIG00121: 0.9573149 0.9703750 0.9787742 0.9804383 0.9875270 :EIG00126: 0.9972170 0.9979942 1.0031364 1.0154054 1.0240051 :EIG00131: 1.0614827 1.0706992 1.0828873 1.0842647 1.0887337 :EIG00136: 1.0958541 1.1120090 1.1205562 1.1396424 1.1681946 :EIG00141: 1.1740422 1.1856418 1.1870841 1.1900427 1.1983329 :EIG00146: 1.2022617 1.2133048 1.2177228 1.2201891 1.3604996 :EIG00151: 1.4329899 1.4345555 1.4928942 1.5250728 1.5646605 :EIG00156: 1.6578419 1.6630732 1.6922467 1.6976359 1.6987233 :EIG00161: 1.7073930 1.7124792 1.7272112 1.7558963 1.7775565 :EIG00166: 1.7824101 1.7872299 1.7908877 1.8018237 1.8269237 :EIG00171: 1.8408954 1.8624459 1.8734818 1.8864840 1.9158182 :EIG00176: 1.9335141 1.9499588 1.9565699 1.9664947 1.9915166 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541081 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4787 0.0375 1.9805 1.9821 1.9829 0.2443 0.2740 0.4884 0.2882 0.1837 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4385 5.7788 -1.7149 0.0502 -0.5980 0.0056 -0.5886 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: 0.0852 0.3569 0.1667 0.3700 1.4285 0.6203 0.0319 0.3987 QXX QXY QYY QZZ UP TO R :VZZ001: -1.68340 1.91293 -1.28095 2.96435 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691433 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2204 0.3682 0.1679 1.7425 1.7390 1.7389 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9429 -0.4498 0.0142 -0.6061 0.0048 -0.6015 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: 0.0457 0.4495 0.2776 0.4548 0.3540 0.4338 0.1632 0.4649 QXX QXY QYY QZZ UP TO R :VZZ002: -3.50266 -9.60981 1.70806 1.79460 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732495 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0049 0.0171 0.0041 1.3394 1.3296 1.3359 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6909 -0.6235 0.0427 -0.8102 0.0065 -1.2710 0.0018 -1.5267 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: 0.0141 0.3961 3.9621 0.4087 0.0106 0.6071 0.0023 0.5785 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56645 0.08767 -0.01171 0.57816 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729661 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0043 0.0158 0.0039 1.3362 1.3361 1.3319 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6254 0.0398 -0.8226 0.0061 -1.2966 0.0017 -1.5553 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: 0.0142 0.3920 3.9644 0.4091 0.0097 0.5927 0.0021 0.5608 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05414 -0.43442 -0.44505 0.39091 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.063275 :SUM : SUM OF EIGENVALUES = -75.088961073 :XSUM : SUM OF EIGENVALUES = -107.171094357 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24233364963 Phidc= 5.37892843106 Eimp-TrlogGimp= 2.32075097561 Tr(Sigma*G)/2-Phidc= -4.13659478143 = 8.74036130426 sum_i Sigma_oo(i)*n(i)/2= 4.43161458288 *n/2= 4.70137779173 :EORB -1.2161365413 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.639253813 Ry :2S 001: 2S -38.327870600 Ry :2PP001: 2P* -31.796270780 Ry :2P 001: 2P -31.372198368 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.341236433 1.810262504 -11.195829291 0.000000000 :1S 002: 1S -2844.608968708 Ry :2S 002: 2S -451.593812402 Ry :2PP002: 2P* -425.808071260 Ry :2P 002: 2P -395.442740828 Ry :3S 002: 3S -95.598132167 Ry :3PP002: 3P* -84.732194932 Ry :3P 002: 3P -78.813680666 Ry :3DD002: 3D* -59.791973890 Ry :3D 002: 3D -58.525804025 Ry :4S 002: 4S -18.303302930 Ry :4PP002: 4P* -14.306459194 Ry :4P 002: 4P -13.048648840 Ry :4DD002: 4D* -6.500132683 Ry :4D 002: 4D -6.281996362 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.890152296 11.382744142 24.362130988 0.000000000 :1S 003: 1S -36.453234685 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.566246350 5.807023055 7.613093295 -15.906753197 :1S 004: 1S -36.456371735 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838142 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.608344 0.000000 8473.917461 8571.525805 :RTO002: 2 491.068557 0.000000 537553.486275 538044.554832 :RTO003: 3 14.974626 0.000000 304.059804 319.034431 :RTO004: 4 14.969456 0.000000 304.061560 319.031016 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3657279 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5410811 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6898140 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7324946 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7296610 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05657 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3045247 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5417645 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6904390 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7329431 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293611 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016449 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004876 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005379 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0006179 :DIS : CHARGE DISTANCE ( 0.0016449 for atom 1 spin 1) 0.0007812 :BIG check (qbig,qrms,qtot) 0.548D-03 0.632D-03 0.781D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.126731523743127E-008 20 :PLANE: INTERSTITIAL TOTAL 55.59530 DISTAN 0.382D-02 % :CHARG: CLM CHARGE TOTAL 1.27510 DISTAN 0.252D-01 % :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.243D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 121 :INFO : Bounds 0.474D-01 0.200D+00 0.193D+00 0.474D-01 :DIRM : MEMORY 8/8 RESCALE 2.431 RED 0.839 PRED 0.576 NEXT 0.517 :INFO : DMIXM and Projections 0.474D-01 0.517D+00 :DIRP : |BROYD|= 0.173D-02 |PRATT|= 0.500D-03 ANGLE= 134.4 DEGREES :DIRB : |BROYD|= 0.454D-02 |PRATT|= 0.133D-02 ANGLE= 121.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3037699 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5418728 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6904682 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7329322 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293922 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74167339 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 2.331 -2.171 -0.851 0.000 partial forces :FOR003: 3.ATOM 28.834 -28.104 -6.447 0.000 partial forces :FOR004: 4.ATOM 27.418 -10.975 -18.530 16.969 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.851 0.000 -2.171 partial forces :FCA003: 3.ATOM -6.447 0.000 -28.104 partial forces :FCA004: 4.ATOM -10.975 -18.530 16.969 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 -0.850904283 0.000000000 -2.170651837 partial forces :FGL003: 3.ATOM -6.447382162 0.000000000 -28.104150188 partial forces :FGL004: 4.ATOM -10.974902141 -18.530407445 16.968774946 partial forces ------- LaTiO3.scf0 -------- --------- :ITE144:144. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23807E+00 :EFG001: EFG = -3.21731 *10**21 V / m**2 V20 TOT/SRF= 2.41765 0.05817 V22 TOT/SRF= -0.15168 -0.00976 V22M TOT/SRF= 1.81250 0.02221 V21 TOT/SRF= -0.05260 0.00332 V21M TOT/SRF= -0.24334 -0.01146 -1.54751 1.81250 -0.05260 -3.21731 0.00000 0.00000 1.81250 -1.24415 -0.24334 0.00000 0.40373 0.00000 -0.05260 -0.24334 2.79166 0.00000 0.00000 2.81358 MAIN DIRECTIONS OF THE EFG 1.0000 0.9256 -0.0454 -0.9221 1.0000 -0.0803 -0.0286 0.1223 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.8 :ETA001: ASYMM. ETA = 0.74902 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25879E+00 :EFG002: EFG = -10.87484 *10**21 V / m**2 V20 TOT/SRF= 1.55463 0.00559 V22 TOT/SRF= -2.60793 -0.00743 V22M TOT/SRF= -9.63040 -0.03058 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.50550 -9.63040 0.00000 -10.87484 0.00000 0.00000 -9.63040 1.71036 0.00000 0.00000 9.07970 0.00000 0.00000 0.00000 1.79514 0.00000 0.00000 1.79514 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7652 0.0000 0.7652 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.66985 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71695E+00 :EFG003: EFG = 1.39994 *10**21 V / m**2 V20 TOT/SRF= 1.21239 0.64299 V22 TOT/SRF= -0.17548 0.10554 V22M TOT/SRF= 0.16361 0.06245 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.87545 0.16361 0.00000 -0.93989 0.00000 0.00000 0.16361 -0.52449 0.00000 0.00000 -0.46005 0.00000 0.00000 0.00000 1.39994 0.00000 0.00000 1.39994 MAIN DIRECTIONS OF THE EFG 1.0000 0.3939 0.0000 -0.3939 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 21.5 :ETA003: ASYMM. ETA = 0.34275 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71695E+00 :EFG004: EFG = -1.50102 *10**21 V / m**2 V20 TOT/SRF= 0.51202 0.15877 V22 TOT/SRF= 0.57705 0.29721 V22M TOT/SRF= -0.36928 0.05899 V21 TOT/SRF= 0.89623 0.55303 V21M TOT/SRF= 0.76613 -0.02820 0.28144 -0.36928 0.89623 1.40770 0.00000 0.00000 -0.36928 -0.87267 0.76613 0.00000 0.09332 0.00000 0.89623 0.76613 0.59123 0.00000 0.00000 -1.50102 MAIN DIRECTIONS OF THE EFG 0.7240 1.0000 0.4987 0.2187 -0.8151 1.0000 1.0000 -0.5458 -0.5798 :ANG004: ANGLE WITH OLD X-AXIS = 57.1 :ETA004: ASYMM. ETA = 0.87565 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.277025867 -4.246775986 9.358533774 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.329218018 -39.801861701 -30.803278907 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.214719968 -16.872281065 -26.077572594 32.858138125 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1725412E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1725412E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086169E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086169E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9124749E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9124749E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8155262E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8155262E-03 :DEN : DENSITY INTEGRAL = -29861.90806254 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92216 -0.92216 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31424 -0.31424 :VZERO:v0,v0c,v0x -1.81629 -0.92216 -0.89413 v5,v5c,v5x -1.81629 -0.92216 -0.89413 :VZERY:v0,v0c,v0x -1.23927 -0.31424 -0.92504 v5,v5c,v5x -1.23927 -0.31424 -0.92504 :VZERX:v0,v0c,v0x -1.85345 -0.95600 -0.89745 v5,v5c,v5x -1.85345 -0.95600 -0.89745 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5256 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 187 LOCAL ORBITAL :E1_0001: E( 1)= -1.7879 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 180 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 188 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 195 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 104 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6019 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 194 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6034 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 192 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4699881 -3.4696661 -3.4693698 -3.4690648 -1.7487173 :EIG00006: -1.7483852 -1.7439227 -1.7436126 -1.7345129 -1.7344004 :EIG00011: -1.7316124 -1.7297838 -1.7184215 -1.7158254 -1.7156529 :EIG00016: -1.7130712 -1.6526829 -1.6465312 -1.6450048 -1.6419559 :EIG00021: -0.7232552 -0.6789758 -0.6740366 -0.6599547 -0.6570925 :EIG00026: -0.6528288 -0.6378037 -0.6347177 -0.6219117 -0.6180365 :EIG00031: -0.6050807 -0.6033583 -0.4586843 -0.4570558 -0.4540597 :EIG00036: -0.4507589 -0.4392431 -0.4322212 -0.4301782 -0.4277486 :EIG00041: -0.4252776 -0.3980337 -0.3787484 -0.3766318 0.2628576 :EIG00046: 0.2636617 0.2750273 0.2882098 0.3222543 0.3241893 :EIG00051: 0.3266517 0.3512755 0.3530170 0.3567746 0.3611566 :EIG00056: 0.3639496 0.3746910 0.3794690 0.3853552 0.3902972 :EIG00061: 0.3950769 0.3980601 0.4059416 0.4255999 0.4461110 :EIG00066: 0.4505418 0.4535921 0.4665317 0.4715956 0.4740572 :EIG00071: 0.4910174 0.5030153 0.5073679 0.5100491 0.5155581 :EIG00076: 0.5198995 0.5318299 0.5420926 0.5467626 0.5503736 :EIG00081: 0.7718212 0.7754059 0.7810398 0.7976353 0.8556948 :EIG00086: 0.8653706 0.8792272 0.8840138 0.8908542 0.8923789 :EIG00091: 0.8953314 0.8959869 0.9011912 0.9026705 0.9047215 :EIG00096: 0.9105865 0.9124633 0.9151342 0.9174889 0.9202965 :EIG00101: 0.9205203 0.9225612 0.9237433 0.9256071 0.9260809 :EIG00106: 0.9294481 0.9318008 0.9319399 0.9337043 0.9349172 :EIG00111: 0.9354161 0.9366778 0.9379258 0.9408504 0.9416296 :EIG00116: 0.9425943 0.9441583 0.9464623 0.9486051 0.9561298 :EIG00121: 0.9573041 0.9703782 0.9788161 0.9804915 0.9875964 :EIG00126: 0.9972389 0.9979907 1.0031566 1.0154639 1.0239899 :EIG00131: 1.0614678 1.0706852 1.0828656 1.0843394 1.0887490 :EIG00136: 1.0958570 1.1120143 1.1205605 1.1396401 1.1681741 :EIG00141: 1.1740184 1.1857021 1.1870880 1.1901070 1.1983634 :EIG00146: 1.2023057 1.2132942 1.2177125 1.2201749 1.3604953 :EIG00151: 1.4329731 1.4345491 1.4928827 1.5250608 1.5646454 :EIG00156: 1.6578323 1.6630666 1.6922405 1.6976359 1.6987176 :EIG00161: 1.7073828 1.7124706 1.7272074 1.7558938 1.7775644 :EIG00166: 1.7824093 1.7872416 1.7908742 1.8018345 1.8269336 :EIG00171: 1.8408743 1.8624330 1.8734690 1.8864819 1.9158133 :EIG00176: 1.9335109 1.9499412 1.9565603 1.9664822 1.9915071 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.540684 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9454 1.4784 0.0375 1.9805 1.9820 1.9829 0.2442 0.2740 0.4883 0.2882 0.1837 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4384 5.7787 -1.7148 0.0502 -0.5980 0.0056 -0.5886 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: 0.0852 0.3570 0.1667 0.3700 1.4282 0.6204 0.0319 0.3986 QXX QXY QYY QZZ UP TO R :VZZ001: -1.68993 1.91315 -1.27959 2.96952 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691606 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1680 1.7425 1.7390 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9429 -0.4499 0.0142 -0.6061 0.0048 -0.6015 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: 0.0457 0.4495 0.2776 0.4548 0.3540 0.4338 0.1632 0.4649 QXX QXY QYY QZZ UP TO R :VZZ002: -3.50283 -9.61035 1.70915 1.79368 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732516 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0049 0.0171 0.0041 1.3394 1.3296 1.3359 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6909 -0.6235 0.0427 -0.8102 0.0065 -1.2710 0.0018 -1.5266 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: 0.0141 0.3963 3.9622 0.4087 0.0106 0.6071 0.0023 0.5785 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56560 0.08782 -0.01054 0.57614 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729608 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0042 0.0158 0.0039 1.3362 1.3361 1.3319 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6254 0.0398 -0.8227 0.0061 -1.2966 0.0017 -1.5553 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: 0.0142 0.3919 3.9644 0.4091 0.0097 0.5927 0.0021 0.5608 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05308 -0.43451 -0.44401 0.39093 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.062498 :SUM : SUM OF EIGENVALUES = -75.085386386 :XSUM : SUM OF EIGENVALUES = -107.165747071 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24233364963 Phidc= 5.37892843106 Eimp-TrlogGimp= 2.32075097561 Tr(Sigma*G)/2-Phidc= -4.13659478143 = 8.74036130426 sum_i Sigma_oo(i)*n(i)/2= 4.43161458288 *n/2= 4.70137779173 :EORB -1.2161365413 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638900078 Ry :2S 001: 2S -38.327639539 Ry :2PP001: 2P* -31.796025225 Ry :2P 001: 2P -31.371953765 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 10.457052892 1.978418914 -10.268194281 0.000000000 :1S 002: 1S -2844.609000392 Ry :2S 002: 2S -451.593844483 Ry :2PP002: 2P* -425.808103317 Ry :2P 002: 2P -395.442772896 Ry :3S 002: 3S -95.598163058 Ry :3PP002: 3P* -84.732225906 Ry :3P 002: 3P -78.813711511 Ry :3DD002: 3D* -59.792005047 Ry :3D 002: 3D -58.525835147 Ry :4S 002: 4S -18.303328615 Ry :4PP002: 4P* -14.306484691 Ry :4P 002: 4P -13.048674055 Ry :4DD002: 4D* -6.500157551 Ry :4D 002: 4D -6.282021144 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.916680136 11.404171050 24.381397667 0.000000000 :1S 003: 1S -36.453215130 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.507189289 5.816038203 7.557693497 -15.860990638 :1S 004: 1S -36.456270282 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838141 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.607261 0.000000 8473.915971 8571.523232 :RTO002: 2 491.077191 0.000000 537553.486959 538044.564151 :RTO003: 3 14.974656 0.000000 304.059776 319.034432 :RTO004: 4 14.969475 0.000000 304.061464 319.030939 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3663854 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5406842 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899874 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7325159 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7296080 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05600 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3037699 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5418728 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6904682 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7329322 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293922 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012157 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003886 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005499 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003971 :DIS : CHARGE DISTANCE ( 0.0012157 for atom 1 spin 1) 0.0005897 :BIG check (qbig,qrms,qtot) 0.405D-03 0.474D-03 0.590D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.478284268423295E-008 20 :PLANE: INTERSTITIAL TOTAL 55.59358 DISTAN 0.437D-02 % :CHARG: CLM CHARGE TOTAL 1.27510 DISTAN 0.276D-01 % :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.244D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 122 :INFO : Bounds 0.431D-01 0.200D+00 0.200D+00 0.431D-01 :DIRM : MEMORY 8/8 RESCALE 2.435 RED 1.101 PRED 0.517 NEXT 0.500 :INFO : DMIXM and Projections 0.431D-01 0.500D+00 :DIRP : |BROYD|= 0.348D-02 |PRATT|= 0.521D-03 ANGLE= 141.2 DEGREES :DIRB : |BROYD|= 0.100D-01 |PRATT|= 0.133D-02 ANGLE= 143.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3033901 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5418400 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6907552 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7329460 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293057 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74230164 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 2.444 -2.268 -0.910 0.000 partial forces :FOR003: 3.ATOM 29.115 -28.398 -6.422 0.000 partial forces :FOR004: 4.ATOM 27.461 -11.056 -18.520 16.997 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.910 0.000 -2.268 partial forces :FCA003: 3.ATOM -6.422 0.000 -28.398 partial forces :FCA004: 4.ATOM -11.056 -18.520 16.997 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 -0.909660507 0.000000000 -2.268357072 partial forces :FGL003: 3.ATOM -6.421881240 0.000000000 -28.397690651 partial forces :FGL004: 4.ATOM -11.056242862 -18.519879097 16.997147487 partial forces ------- LaTiO3.scf0 -------- --------- :ITE145:145. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23803E+00 :EFG001: EFG = -3.17217 *10**21 V / m**2 V20 TOT/SRF= 2.36378 0.05700 V22 TOT/SRF= -0.11453 -0.00889 V22M TOT/SRF= 1.79986 0.02193 V21 TOT/SRF= -0.03977 0.00356 V21M TOT/SRF= -0.26517 -0.01195 -1.47925 1.79986 -0.03977 -3.17217 0.00000 0.00000 1.79986 -1.25020 -0.26517 0.00000 0.41778 0.00000 -0.03977 -0.26517 2.72946 0.00000 0.00000 2.75439 MAIN DIRECTIONS OF THE EFG 1.0000 0.9460 -0.0464 -0.9414 1.0000 -0.0871 -0.0356 0.1310 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 43.4 :ETA001: ASYMM. ETA = 0.73660 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25882E+00 :EFG002: EFG = -10.87051 *10**21 V / m**2 V20 TOT/SRF= 1.55568 0.00564 V22 TOT/SRF= -2.60320 -0.00763 V22M TOT/SRF= -9.62657 -0.03058 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.50137 -9.62657 0.00000 -10.87051 0.00000 0.00000 -9.62657 1.70503 0.00000 0.00000 9.07417 0.00000 0.00000 0.00000 1.79634 0.00000 0.00000 1.79634 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7655 0.0000 0.7655 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.66950 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71700E+00 :EFG003: EFG = 1.38677 *10**21 V / m**2 V20 TOT/SRF= 1.20098 0.64281 V22 TOT/SRF= -0.17758 0.10525 V22M TOT/SRF= 0.16545 0.06251 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.87097 0.16545 0.00000 -0.93610 0.00000 0.00000 0.16545 -0.51580 0.00000 0.00000 -0.45067 0.00000 0.00000 0.00000 1.38677 0.00000 0.00000 1.38677 MAIN DIRECTIONS OF THE EFG 1.0000 0.3937 0.0000 -0.3937 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 21.5 :ETA003: ASYMM. ETA = 0.35004 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71687E+00 :EFG004: EFG = -1.49407 *10**21 V / m**2 V20 TOT/SRF= 0.50842 0.15931 V22 TOT/SRF= 0.57284 0.29704 V22M TOT/SRF= -0.36866 0.05904 V21 TOT/SRF= 0.88357 0.55305 V21M TOT/SRF= 0.76722 -0.02810 0.27930 -0.36866 0.88357 1.39333 0.00000 0.00000 -0.36866 -0.86638 0.76722 0.00000 0.10074 0.00000 0.88357 0.76722 0.58708 0.00000 0.00000 -1.49407 MAIN DIRECTIONS OF THE EFG 0.7196 1.0000 0.4966 0.2221 -0.8095 1.0000 1.0000 -0.5398 -0.5795 :ANG004: ANGLE WITH OLD X-AXIS = 57.2 :ETA004: ASYMM. ETA = 0.86515 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 4.478503594 -1.940102453 4.036458461 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 51.208716086 -40.907716795 -30.804079433 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.265116389 -17.261497254 -26.034252808 32.759565855 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1724416E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1724416E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5085776E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5085776E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9142553E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9142553E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8165747E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8165747E-03 :DEN : DENSITY INTEGRAL = -29861.91019039 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92230 -0.92230 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31433 -0.31433 :VZERO:v0,v0c,v0x -1.81636 -0.92230 -0.89406 v5,v5c,v5x -1.81636 -0.92230 -0.89406 :VZERY:v0,v0c,v0x -1.23936 -0.31433 -0.92503 v5,v5c,v5x -1.23936 -0.31433 -0.92503 :VZERX:v0,v0c,v0x -1.85329 -0.95579 -0.89750 v5,v5c,v5x -1.85329 -0.95579 -0.89750 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5257 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 182 LOCAL ORBITAL :E1_0001: E( 1)= -1.7880 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 188 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6845 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 184 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3677 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 194 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 105 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6019 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 193 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6035 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 197 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4700947 -3.4697728 -3.4694764 -3.4691714 -1.7485954 :EIG00006: -1.7482608 -1.7437927 -1.7434855 -1.7346432 -1.7344733 :EIG00011: -1.7317889 -1.7299059 -1.7187259 -1.7161785 -1.7159108 :EIG00016: -1.7133857 -1.6525907 -1.6464444 -1.6449112 -1.6418622 :EIG00021: -0.7233025 -0.6789908 -0.6740231 -0.6599557 -0.6570412 :EIG00026: -0.6528329 -0.6378636 -0.6347564 -0.6219456 -0.6179928 :EIG00031: -0.6051573 -0.6033387 -0.4586352 -0.4570012 -0.4539910 :EIG00036: -0.4506990 -0.4391724 -0.4321369 -0.4301001 -0.4276569 :EIG00041: -0.4252101 -0.3980074 -0.3786936 -0.3765789 0.2628277 :EIG00046: 0.2636116 0.2749672 0.2882707 0.3221678 0.3242072 :EIG00051: 0.3265879 0.3512547 0.3529954 0.3567387 0.3610721 :EIG00056: 0.3639335 0.3746767 0.3794398 0.3852848 0.3902775 :EIG00061: 0.3950864 0.3979994 0.4059242 0.4256377 0.4461243 :EIG00066: 0.4505935 0.4536034 0.4665085 0.4716632 0.4740214 :EIG00071: 0.4910217 0.5030052 0.5073707 0.5099917 0.5154908 :EIG00076: 0.5198319 0.5317923 0.5420549 0.5467630 0.5503593 :EIG00081: 0.7717320 0.7754112 0.7809478 0.7975403 0.8557205 :EIG00086: 0.8652381 0.8791744 0.8840470 0.8908838 0.8924086 :EIG00091: 0.8953750 0.8960156 0.9012422 0.9026695 0.9048067 :EIG00096: 0.9106638 0.9125496 0.9152086 0.9175718 0.9203764 :EIG00101: 0.9206176 0.9226550 0.9238382 0.9256785 0.9261640 :EIG00106: 0.9295429 0.9318881 0.9320208 0.9337484 0.9350079 :EIG00111: 0.9354969 0.9367569 0.9380146 0.9409308 0.9417082 :EIG00116: 0.9426645 0.9442257 0.9465366 0.9485675 0.9560498 :EIG00121: 0.9573332 0.9703696 0.9787917 0.9804507 0.9875688 :EIG00126: 0.9972086 0.9979923 1.0031756 1.0154771 1.0240256 :EIG00131: 1.0614741 1.0707200 1.0829116 1.0843158 1.0887970 :EIG00136: 1.0958809 1.1120019 1.1205297 1.1396408 1.1682176 :EIG00141: 1.1740728 1.1856158 1.1871208 1.1899985 1.1983441 :EIG00146: 1.2023033 1.2133148 1.2177317 1.2202136 1.3604946 :EIG00151: 1.4329763 1.4345643 1.4928896 1.5250658 1.5646320 :EIG00156: 1.6578490 1.6630426 1.6922294 1.6976269 1.6987031 :EIG00161: 1.7073713 1.7124427 1.7272427 1.7558786 1.7775512 :EIG00166: 1.7824414 1.7872485 1.7908352 1.8018374 1.8269701 :EIG00171: 1.8407837 1.8624180 1.8734624 1.8865147 1.9157851 :EIG00176: 1.9334962 1.9498902 1.9565345 1.9664647 1.9914631 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541260 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9455 1.4788 0.0375 1.9805 1.9821 1.9829 0.2442 0.2742 0.4886 0.2882 0.1836 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4385 5.7788 -1.7149 0.0502 -0.5980 0.0056 -0.5886 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: 0.0853 0.3568 0.1667 0.3701 1.4286 0.6204 0.0319 0.3986 QXX QXY QYY QZZ UP TO R :VZZ001: -1.71099 1.91781 -1.28133 2.99231 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691330 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9270 5.2204 0.3681 0.1679 1.7425 1.7390 1.7389 0.0639 0.0805 0.0677 0.0756 0.0804 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6388 4.9428 -0.4498 0.0142 -0.6061 0.0048 -0.6015 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: 0.0457 0.4496 0.2776 0.4549 0.3539 0.4338 0.1631 0.4648 QXX QXY QYY QZZ UP TO R :VZZ002: -3.50593 -9.61142 1.70827 1.79766 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732312 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0047 0.0171 0.0041 1.3393 1.3296 1.3358 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6909 -0.6235 0.0427 -0.8101 0.0065 -1.2710 0.0018 -1.5266 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: 0.0141 0.3961 3.9620 0.4087 0.0106 0.6071 0.0023 0.5785 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56623 0.08778 -0.01166 0.57788 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729763 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0043 0.0158 0.0039 1.3362 1.3361 1.3319 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6255 0.0398 -0.8225 0.0061 -1.2966 0.0017 -1.5553 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: 0.0142 0.3920 3.9645 0.4091 0.0097 0.5927 0.0021 0.5608 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05288 -0.43401 -0.44638 0.39351 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.064161 :SUM : SUM OF EIGENVALUES = -75.087368374 :XSUM : SUM OF EIGENVALUES = -107.171046962 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24233364963 Phidc= 5.37892843106 Eimp-TrlogGimp= 2.32075097561 Tr(Sigma*G)/2-Phidc= -4.13659478143 = 8.74036130426 sum_i Sigma_oo(i)*n(i)/2= 4.43161458288 *n/2= 4.70137779173 :EORB -1.2161365413 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.639063470 Ry :2S 001: 2S -38.327804676 Ry :2PP001: 2P* -31.796190382 Ry :2P 001: 2P -31.372118868 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 5.282280811 -0.335851725 -5.271593135 0.000000000 :1S 002: 1S -2844.608965234 Ry :2S 002: 2S -451.593814842 Ry :2PP002: 2P* -425.808073630 Ry :2P 002: 2P -395.442743233 Ry :3S 002: 3S -95.598114885 Ry :3PP002: 3P* -84.732178603 Ry :3P 002: 3P -78.813663029 Ry :3DD002: 3D* -59.791960347 Ry :3D 002: 3D -58.525790047 Ry :4S 002: 4S -18.303242928 Ry :4PP002: 4P* -14.306396661 Ry :4P 002: 4P -13.048583041 Ry :4DD002: 4D* -6.500061841 Ry :4D 002: 4D -6.281924628 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 27.036154385 11.577540803 24.431827457 0.000000000 :1S 003: 1S -36.453025381 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.469619157 5.903066472 7.517223399 -15.804176359 :1S 004: 1S -36.456312159 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838140 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.608109 0.000000 8473.916130 8571.524239 :RTO002: 2 491.056998 0.000000 537553.494867 538044.551865 :RTO003: 3 14.974263 0.000000 304.059656 319.033920 :RTO004: 4 14.969591 0.000000 304.061385 319.030976 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3665340 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5412603 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6897119 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7323120 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7297627 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05777 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3033901 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5418400 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6907552 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7329460 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293057 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011819 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007765 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0009619 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0005483 :DIS : CHARGE DISTANCE ( 0.0011819 for atom 1 spin 1) 0.0008034 :BIG check (qbig,qrms,qtot) 0.394D-03 0.594D-03 0.803D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.196746795368058E-008 20 :PLANE: INTERSTITIAL TOTAL 55.59296 DISTAN 0.533D-02 % :CHARG: CLM CHARGE TOTAL 1.27509 DISTAN 0.369D-01 % :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.245D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 123 :INFO : Bounds 0.326D-01 0.200D+00 0.460D+00 0.326D-01 :DIRM : MEMORY 8/8 RESCALE 2.452 RED 1.321 PRED 0.500 NEXT 0.217 :INFO : DMIXM and Projections 0.326D-01 0.217D+00 :DIRP : |BROYD|= 0.616D-02 |PRATT|= 0.484D-03 ANGLE= 16.9 DEGREES :DIRB : |BROYD|= 0.172D-01 |PRATT|= 0.133D-02 ANGLE= 20.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3072897 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413957 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902916 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327355 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293774 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74089333 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 2.590 -2.276 -1.235 0.000 partial forces :FOR003: 3.ATOM 30.014 -29.330 -6.372 0.000 partial forces :FOR004: 4.ATOM 27.557 -11.358 -18.517 16.955 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.235 0.000 -2.276 partial forces :FCA003: 3.ATOM -6.372 0.000 -29.330 partial forces :FCA004: 4.ATOM -11.358 -18.517 16.955 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.235134674 0.000000000 -2.275954178 partial forces :FGL003: 3.ATOM -6.372251976 0.000000000 -29.330175992 partial forces :FGL004: 4.ATOM -11.358430782 -18.517029409 16.955389496 partial forces ------- LaTiO3.scf0 -------- --------- :ITE146:146. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23805E+00 :EFG001: EFG = -3.27540 *10**21 V / m**2 V20 TOT/SRF= 2.46571 0.05909 V22 TOT/SRF= -0.16713 -0.01008 V22M TOT/SRF= 1.84154 0.02289 V21 TOT/SRF= -0.04926 0.00338 V21M TOT/SRF= -0.24505 -0.01156 -1.59070 1.84154 -0.04926 -3.27540 0.00000 0.00000 1.84154 -1.25645 -0.24505 0.00000 0.40677 0.00000 -0.04926 -0.24505 2.84715 0.00000 0.00000 2.86863 MAIN DIRECTIONS OF THE EFG 1.0000 0.9190 -0.0436 -0.9156 1.0000 -0.0789 -0.0286 0.1190 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.6 :ETA001: ASYMM. ETA = 0.75162 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25886E+00 :EFG002: EFG = -10.87024 *10**21 V / m**2 V20 TOT/SRF= 1.55641 0.00556 V22 TOT/SRF= -2.61073 -0.00731 V22M TOT/SRF= -9.62381 -0.03057 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.50933 -9.62381 0.00000 -10.87024 0.00000 0.00000 -9.62381 1.71214 0.00000 0.00000 9.07304 0.00000 0.00000 0.00000 1.79719 0.00000 0.00000 1.79719 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7649 0.0000 0.7649 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.66934 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71698E+00 :EFG003: EFG = 1.38522 *10**21 V / m**2 V20 TOT/SRF= 1.19964 0.64304 V22 TOT/SRF= -0.17605 0.10572 V22M TOT/SRF= 0.16368 0.06238 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86866 0.16368 0.00000 -0.93299 0.00000 0.00000 0.16368 -0.51657 0.00000 0.00000 -0.45223 0.00000 0.00000 0.00000 1.38522 0.00000 0.00000 1.38522 MAIN DIRECTIONS OF THE EFG 1.0000 0.3931 0.0000 -0.3931 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 21.5 :ETA003: ASYMM. ETA = 0.34707 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71699E+00 :EFG004: EFG = -1.49408 *10**21 V / m**2 V20 TOT/SRF= 0.51066 0.15849 V22 TOT/SRF= 0.57285 0.29749 V22M TOT/SRF= -0.36832 0.05893 V21 TOT/SRF= 0.88625 0.55318 V21M TOT/SRF= 0.76555 -0.02839 0.27802 -0.36832 0.88625 1.39658 0.00000 0.00000 -0.36832 -0.86768 0.76555 0.00000 0.09750 0.00000 0.88625 0.76555 0.58966 0.00000 0.00000 -1.49408 MAIN DIRECTIONS OF THE EFG 0.7195 1.0000 0.4974 0.2211 -0.8102 1.0000 1.0000 -0.5404 -0.5789 :ANG004: ANGLE WITH OLD X-AXIS = 57.2 :ETA004: ASYMM. ETA = 0.86948 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 13.061793509 -8.074942903 10.266730093 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.189477105 -39.503232378 -30.959299794 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 44.881205657 -16.681649055 -25.710927409 32.787092244 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1725952E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1725952E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086323E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086323E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9141215E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9141215E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8165899E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8165899E-03 :DEN : DENSITY INTEGRAL = -29861.91327844 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92214 -0.92214 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31433 -0.31433 :VZERO:v0,v0c,v0x -1.81635 -0.92214 -0.89421 v5,v5c,v5x -1.81635 -0.92214 -0.89421 :VZERY:v0,v0c,v0x -1.23937 -0.31433 -0.92504 v5,v5c,v5x -1.23937 -0.31433 -0.92504 :VZERX:v0,v0c,v0x -1.85367 -0.95622 -0.89746 v5,v5c,v5x -1.85367 -0.95622 -0.89746 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5259 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 182 LOCAL ORBITAL :E1_0001: E( 1)= -1.7881 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 177 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 188 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 197 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 101 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6020 E(BOTTOM)= -1.531 E(TOP)= 0.327 1 2 198 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 190 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4702524 -3.4699305 -3.4696343 -3.4693293 -1.7491602 :EIG00006: -1.7488293 -1.7443718 -1.7440619 -1.7347831 -1.7346643 :EIG00011: -1.7318731 -1.7300578 -1.7184194 -1.7158277 -1.7156626 :EIG00016: -1.7130694 -1.6526433 -1.6464962 -1.6449651 -1.6419164 :EIG00021: -0.7231849 -0.6789354 -0.6740090 -0.6599173 -0.6570869 :EIG00026: -0.6527892 -0.6377297 -0.6346634 -0.6218655 -0.6180385 :EIG00031: -0.6050078 -0.6033524 -0.4586300 -0.4570030 -0.4540147 :EIG00036: -0.4507075 -0.4391939 -0.4321872 -0.4301381 -0.4277221 :EIG00041: -0.4252400 -0.3979718 -0.3787026 -0.3765839 0.2628836 :EIG00046: 0.2637056 0.2750613 0.2881856 0.3222560 0.3241597 :EIG00051: 0.3266516 0.3513124 0.3530531 0.3568113 0.3612276 :EIG00056: 0.3639753 0.3747165 0.3794944 0.3854251 0.3903257 :EIG00061: 0.3951046 0.3981209 0.4059793 0.4255836 0.4461247 :EIG00066: 0.4505307 0.4536141 0.4665806 0.4715793 0.4741225 :EIG00071: 0.4910475 0.5030587 0.5073978 0.5101156 0.5156284 :EIG00076: 0.5199745 0.5318850 0.5421472 0.5468021 0.5504117 :EIG00081: 0.7717433 0.7752381 0.7808749 0.7974681 0.8555252 :EIG00086: 0.8653182 0.8792045 0.8838678 0.8908894 0.8922724 :EIG00091: 0.8952772 0.8959451 0.9012157 0.9026252 0.9047570 :EIG00096: 0.9106159 0.9124673 0.9151788 0.9175342 0.9203411 :EIG00101: 0.9205649 0.9225969 0.9237695 0.9255820 0.9261161 :EIG00106: 0.9294620 0.9318234 0.9319814 0.9336888 0.9349475 :EIG00111: 0.9354404 0.9366673 0.9379648 0.9408653 0.9416536 :EIG00116: 0.9426228 0.9442003 0.9464827 0.9486064 0.9561001 :EIG00121: 0.9573434 0.9703803 0.9787093 0.9803582 0.9874618 :EIG00126: 0.9972016 0.9980108 1.0031217 1.0153640 1.0240272 :EIG00131: 1.0615077 1.0707296 1.0828985 1.0842306 1.0887388 :EIG00136: 1.0958790 1.1120211 1.1205766 1.1396208 1.1682141 :EIG00141: 1.1740636 1.1855755 1.1871046 1.1899535 1.1983330 :EIG00146: 1.2022567 1.2133385 1.2177560 1.2202175 1.3605381 :EIG00151: 1.4330114 1.4345912 1.4929119 1.5250925 1.5646915 :EIG00156: 1.6578696 1.6631317 1.6922512 1.6976479 1.6987426 :EIG00161: 1.7073987 1.7124986 1.7272238 1.7558914 1.7775667 :EIG00166: 1.7824237 1.7872410 1.7909117 1.8018169 1.8269168 :EIG00171: 1.8409182 1.8624457 1.8734807 1.8864636 1.9158523 :EIG00176: 1.9335518 1.9499772 1.9565998 1.9665180 1.9915357 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541506 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9455 1.4791 0.0375 1.9805 1.9821 1.9830 0.2444 0.2740 0.4884 0.2884 0.1838 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4387 5.7788 -1.7150 0.0502 -0.5980 0.0056 -0.5886 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: 0.0853 0.3568 0.1667 0.3701 1.4289 0.6203 0.0319 0.3987 QXX QXY QYY QZZ UP TO R :VZZ001: -1.68087 1.90426 -1.27308 2.95395 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691560 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1680 1.7425 1.7390 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9429 -0.4498 0.0142 -0.6061 0.0048 -0.6014 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: 0.0457 0.4496 0.2776 0.4548 0.3540 0.4338 0.1632 0.4649 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49762 -9.61077 1.70861 1.78901 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732639 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0050 0.0171 0.0041 1.3394 1.3297 1.3359 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6909 -0.6236 0.0427 -0.8102 0.0065 -1.2710 0.0018 -1.5267 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: 0.0141 0.3962 3.9623 0.4087 0.0106 0.6071 0.0023 0.5786 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56704 0.08746 -0.01412 0.58115 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729320 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0039 0.0158 0.0039 1.3361 1.3360 1.3318 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8226 0.0061 -1.2966 0.0017 -1.5554 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: 0.0142 0.3920 3.9641 0.4092 0.0097 0.5927 0.0021 0.5607 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05512 -0.43492 -0.44599 0.39088 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.063934 :SUM : SUM OF EIGENVALUES = -75.087671043 :XSUM : SUM OF EIGENVALUES = -107.167536759 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24233364963 Phidc= 5.37892843106 Eimp-TrlogGimp= 2.32075097561 Tr(Sigma*G)/2-Phidc= -4.13659478143 = 8.74036130426 sum_i Sigma_oo(i)*n(i)/2= 4.43161458288 *n/2= 4.70137779173 :EORB -1.2161365413 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.639082188 Ry :2S 001: 2S -38.327943583 Ry :2PP001: 2P* -31.796316294 Ry :2P 001: 2P -31.372245714 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 12.422856098 5.376709624 -11.199033317 0.000000000 :1S 002: 1S -2844.608834363 Ry :2S 002: 2S -451.593701072 Ry :2PP002: 2P* -425.807955088 Ry :2P 002: 2P -395.442626454 Ry :3S 002: 3S -95.598067794 Ry :3PP002: 3P* -84.732128468 Ry :3P 002: 3P -78.813616234 Ry :3DD002: 3D* -59.791903283 Ry :3D 002: 3D -58.525734198 Ry :4S 002: 4S -18.303269380 Ry :4PP002: 4P* -14.306426859 Ry :4P 002: 4P -13.048618211 Ry :4DD002: 4D* -6.500105170 Ry :4D 002: 4D -6.281969350 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.892188313 11.186222754 24.455228741 0.000000000 :1S 003: 1S -36.453316024 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.280517791 5.739595944 7.378743445 -15.709503947 :1S 004: 1S -36.456071971 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838140 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.609668 0.000000 8473.914303 8571.523971 :RTO002: 2 491.079262 0.000000 537553.474752 538044.554015 :RTO003: 3 14.974971 0.000000 304.059740 319.034711 :RTO004: 4 14.968977 0.000000 304.061262 319.030239 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3665331 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5415062 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899410 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326385 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293203 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05744 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3072897 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413957 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902916 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327355 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293774 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011540 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005238 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003234 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001917 :DIS : CHARGE DISTANCE ( 0.0011540 for atom 1 spin 1) 0.0004769 :BIG check (qbig,qrms,qtot) 0.385D-03 0.422D-03 0.477D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 7.516666714879492E-009 20 :PLANE: INTERSTITIAL TOTAL 55.59826 DISTAN 0.312D-02 % :CHARG: CLM CHARGE TOTAL 1.27511 DISTAN 0.211D-01 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.247D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 124 :INFO : Bounds 0.569D-01 0.200D+00 0.264D+00 0.569D-01 :DIRM : MEMORY 8/8 RESCALE 2.465 RED 0.573 PRED 0.217 NEXT 0.379 :INFO : DMIXM and Projections 0.569D-01 0.379D+00 :DIRP : |BROYD|= 0.563D-03 |PRATT|= 0.497D-03 ANGLE= 90.3 DEGREES :DIRB : |BROYD|= 0.136D-02 |PRATT|= 0.133D-02 ANGLE= 89.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3081014 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413573 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902516 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326976 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293341 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74129267 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 2.855 -2.698 -0.932 0.000 partial forces :FOR003: 3.ATOM 29.054 -28.317 -6.504 0.000 partial forces :FOR004: 4.ATOM 27.339 -10.942 -18.332 17.078 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.932 0.000 -2.698 partial forces :FCA003: 3.ATOM -6.504 0.000 -28.317 partial forces :FCA004: 4.ATOM -10.942 -18.332 17.078 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 -0.932303224 0.000000000 -2.698233279 partial forces :FGL003: 3.ATOM -6.504071053 0.000000000 -28.317009624 partial forces :FGL004: 4.ATOM -10.942053111 -18.332183964 17.077588297 partial forces ------- LaTiO3.scf0 -------- --------- :ITE147:147. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23806E+00 :EFG001: EFG = -3.27780 *10**21 V / m**2 V20 TOT/SRF= 2.46796 0.05910 V22 TOT/SRF= -0.16772 -0.01008 V22M TOT/SRF= 1.84257 0.02289 V21 TOT/SRF= -0.04870 0.00339 V21M TOT/SRF= -0.24523 -0.01154 -1.59260 1.84257 -0.04870 -3.27780 0.00000 0.00000 1.84257 -1.25716 -0.24523 0.00000 0.40661 0.00000 -0.04870 -0.24523 2.84975 0.00000 0.00000 2.87119 MAIN DIRECTIONS OF THE EFG 1.0000 0.9188 -0.0434 -0.9154 1.0000 -0.0788 -0.0287 0.1187 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.6 :ETA001: ASYMM. ETA = 0.75190 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25887E+00 :EFG002: EFG = -10.86725 *10**21 V / m**2 V20 TOT/SRF= 1.55469 0.00557 V22 TOT/SRF= -2.61219 -0.00730 V22M TOT/SRF= -9.62135 -0.03057 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.50979 -9.62135 0.00000 -10.86725 0.00000 0.00000 -9.62135 1.71458 0.00000 0.00000 9.07204 0.00000 0.00000 0.00000 1.79520 0.00000 0.00000 1.79520 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7647 0.0000 0.7647 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.66961 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71698E+00 :EFG003: EFG = 1.38178 *10**21 V / m**2 V20 TOT/SRF= 1.19666 0.64306 V22 TOT/SRF= -0.17727 0.10572 V22M TOT/SRF= 0.16407 0.06239 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86816 0.16407 0.00000 -0.93243 0.00000 0.00000 0.16407 -0.51362 0.00000 0.00000 -0.44935 0.00000 0.00000 0.00000 1.38178 0.00000 0.00000 1.38178 MAIN DIRECTIONS OF THE EFG 1.0000 0.3917 0.0000 -0.3917 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 21.4 :ETA003: ASYMM. ETA = 0.34961 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71699E+00 :EFG004: EFG = -1.49251 *10**21 V / m**2 V20 TOT/SRF= 0.51005 0.15848 V22 TOT/SRF= 0.57128 0.29751 V22M TOT/SRF= -0.36834 0.05893 V21 TOT/SRF= 0.88371 0.55319 V21M TOT/SRF= 0.76585 -0.02839 0.27680 -0.36834 0.88371 1.39353 0.00000 0.00000 -0.36834 -0.86576 0.76585 0.00000 0.09898 0.00000 0.88371 0.76585 0.58896 0.00000 0.00000 -1.49251 MAIN DIRECTIONS OF THE EFG 0.7181 1.0000 0.4974 0.2219 -0.8093 1.0000 1.0000 -0.5386 -0.5791 :ANG004: ANGLE WITH OLD X-AXIS = 57.3 :ETA004: ASYMM. ETA = 0.86736 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 13.677655163 -7.481951843 11.449831763 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.087117721 -39.358321675 -30.978087037 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.026710900 -16.684134090 -25.876823718 32.854746359 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1725727E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1725727E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086352E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086352E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9145687E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9145687E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8170453E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8170453E-03 :DEN : DENSITY INTEGRAL = -29861.91089451 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92215 -0.92215 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31434 -0.31434 :VZERO:v0,v0c,v0x -1.81636 -0.92215 -0.89422 v5,v5c,v5x -1.81636 -0.92215 -0.89422 :VZERY:v0,v0c,v0x -1.23938 -0.31434 -0.92504 v5,v5c,v5x -1.23938 -0.31434 -0.92504 :VZERX:v0,v0c,v0x -1.85369 -0.95622 -0.89747 v5,v5c,v5x -1.85369 -0.95622 -0.89747 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5259 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= -1.7881 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 180 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 187 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 196 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 101 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6020 E(BOTTOM)= -1.531 E(TOP)= 0.327 1 2 196 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 187 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4702405 -3.4699186 -3.4696224 -3.4693174 -1.7491503 :EIG00006: -1.7488194 -1.7443621 -1.7440521 -1.7347705 -1.7346523 :EIG00011: -1.7318605 -1.7300453 -1.7184077 -1.7158160 -1.7156508 :EIG00016: -1.7130575 -1.6526451 -1.6464976 -1.6449670 -1.6419183 :EIG00021: -0.7231893 -0.6789417 -0.6740152 -0.6599226 -0.6570939 :EIG00026: -0.6527946 -0.6377358 -0.6346696 -0.6218716 -0.6180462 :EIG00031: -0.6050147 -0.6033595 -0.4586306 -0.4570026 -0.4540141 :EIG00036: -0.4507061 -0.4391940 -0.4321886 -0.4301396 -0.4277226 :EIG00041: -0.4252399 -0.3979729 -0.3787055 -0.3765868 0.2628793 :EIG00046: 0.2637031 0.2750583 0.2881810 0.3222540 0.3241567 :EIG00051: 0.3266492 0.3513087 0.3530492 0.3568071 0.3612249 :EIG00056: 0.3639723 0.3747129 0.3794915 0.3854215 0.3903218 :EIG00061: 0.3950992 0.3981162 0.4059749 0.4255786 0.4461192 :EIG00066: 0.4505247 0.4536083 0.4665748 0.4715737 0.4741168 :EIG00071: 0.4910419 0.5030528 0.5073919 0.5101095 0.5156220 :EIG00076: 0.5199686 0.5318788 0.5421408 0.5467946 0.5504035 :EIG00081: 0.7717473 0.7752422 0.7808805 0.7974746 0.8555285 :EIG00086: 0.8653229 0.8792074 0.8838703 0.8908902 0.8922724 :EIG00091: 0.8952756 0.8959428 0.9012110 0.9026254 0.9047497 :EIG00096: 0.9106093 0.9124603 0.9151734 0.9175277 0.9203339 :EIG00101: 0.9205565 0.9225895 0.9237619 0.9255782 0.9261087 :EIG00106: 0.9294547 0.9318161 0.9319729 0.9336837 0.9349396 :EIG00111: 0.9354333 0.9366612 0.9379557 0.9408591 0.9416471 :EIG00116: 0.9426164 0.9441944 0.9464762 0.9486050 0.9561035 :EIG00121: 0.9573395 0.9703799 0.9787125 0.9803621 0.9874663 :EIG00126: 0.9972035 0.9980125 1.0031235 1.0153684 1.0240304 :EIG00131: 1.0615084 1.0707308 1.0829009 1.0842344 1.0887423 :EIG00136: 1.0958809 1.1120235 1.1205804 1.1396253 1.1682161 :EIG00141: 1.1740659 1.1855783 1.1871033 1.1899571 1.1983348 :EIG00146: 1.2022585 1.2133395 1.2177563 1.2202183 1.3605365 :EIG00151: 1.4330130 1.4345889 1.4929134 1.5250920 1.5646920 :EIG00156: 1.6578723 1.6631329 1.6922518 1.6976483 1.6987426 :EIG00161: 1.7073978 1.7125011 1.7272256 1.7558897 1.7775589 :EIG00166: 1.7824197 1.7872373 1.7909122 1.8018121 1.8269128 :EIG00171: 1.8409176 1.8624495 1.8734837 1.8864652 1.9158507 :EIG00176: 1.9335510 1.9499827 1.9565995 1.9665217 1.9915363 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541409 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9455 1.4790 0.0375 1.9805 1.9820 1.9829 0.2444 0.2740 0.4884 0.2884 0.1838 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4386 5.7788 -1.7150 0.0502 -0.5980 0.0056 -0.5886 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: 0.0853 0.3569 0.1667 0.3700 1.4288 0.6203 0.0319 0.3987 QXX QXY QYY QZZ UP TO R :VZZ001: -1.68085 1.90421 -1.27306 2.95391 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691514 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1680 1.7425 1.7390 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9429 -0.4498 0.0142 -0.6061 0.0048 -0.6014 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: 0.0457 0.4496 0.2776 0.4548 0.3540 0.4338 0.1632 0.4649 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49856 -9.61038 1.70901 1.78955 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732675 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0050 0.0171 0.0041 1.3394 1.3297 1.3359 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6236 0.0427 -0.8102 0.0065 -1.2710 0.0018 -1.5267 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: 0.0141 0.3962 3.9623 0.4087 0.0106 0.6071 0.0023 0.5786 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56704 0.08746 -0.01419 0.58124 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729360 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3361 1.3360 1.3318 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8226 0.0061 -1.2966 0.0017 -1.5554 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: 0.0142 0.3920 3.9641 0.4092 0.0097 0.5927 0.0021 0.5607 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05510 -0.43489 -0.44605 0.39095 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.063848 :SUM : SUM OF EIGENVALUES = -75.087866598 :XSUM : SUM OF EIGENVALUES = -107.167964982 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24233364963 Phidc= 5.37892843106 Eimp-TrlogGimp= 2.32075097561 Tr(Sigma*G)/2-Phidc= -4.13659478143 = 8.74036130426 sum_i Sigma_oo(i)*n(i)/2= 4.43161458288 *n/2= 4.70137779173 :EORB -1.2161365413 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.639001958 Ry :2S 001: 2S -38.327903595 Ry :2PP001: 2P* -31.796271412 Ry :2P 001: 2P -31.372201146 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 13.193101806 4.894248051 -12.251704832 0.000000000 :1S 002: 1S -2844.608859096 Ry :2S 002: 2S -451.593725279 Ry :2PP002: 2P* -425.807979329 Ry :2P 002: 2P -395.442650684 Ry :3S 002: 3S -95.598091479 Ry :3PP002: 3P* -84.732152243 Ry :3P 002: 3P -78.813639845 Ry :3DD002: 3D* -59.791927120 Ry :3D 002: 3D -58.525757999 Ry :4S 002: 4S -18.303284616 Ry :4PP002: 4P* -14.306441827 Ry :4P 002: 4P -13.048632752 Ry :4DD002: 4D* -6.500118888 Ry :4D 002: 4D -6.281982920 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.867498106 11.125063173 24.455989530 0.000000000 :1S 003: 1S -36.453338525 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.277432031 5.729208009 7.393960080 -15.702549207 :1S 004: 1S -36.456099606 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838142 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.609558 0.000000 8473.913838 8571.523396 :RTO002: 2 491.067822 0.000000 537553.475663 538044.543485 :RTO003: 3 14.975061 0.000000 304.059753 319.034814 :RTO004: 4 14.969062 0.000000 304.061287 319.030349 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3662328 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5414089 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6898955 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326751 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293597 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05703 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3081014 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413573 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902516 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326976 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293341 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009407 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005222 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002982 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001557 :DIS : CHARGE DISTANCE ( 0.0009407 for atom 1 spin 1) 0.0004145 :BIG check (qbig,qrms,qtot) 0.314D-03 0.360D-03 0.415D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 7.767184029262424E-009 20 :PLANE: INTERSTITIAL TOTAL 55.59883 DISTAN 0.317D-02 % :CHARG: CLM CHARGE TOTAL 1.27510 DISTAN 0.209D-01 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.248D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 125 :INFO : Bounds 0.572D-01 0.200D+00 0.274D+00 0.572D-01 :DIRM : MEMORY 8/8 RESCALE 2.476 RED 0.995 PRED 0.379 NEXT 0.365 :INFO : DMIXM and Projections 0.572D-01 0.365D+00 :DIRP : |BROYD|= 0.549D-03 |PRATT|= 0.510D-03 ANGLE= 155.0 DEGREES :DIRB : |BROYD|= 0.157D-02 |PRATT|= 0.133D-02 ANGLE= 143.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3082686 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413288 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903486 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326516 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293019 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74139523 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 2.709 -2.588 -0.802 0.000 partial forces :FOR003: 3.ATOM 28.977 -28.233 -6.522 0.000 partial forces :FOR004: 4.ATOM 27.492 -10.955 -18.483 17.152 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.802 0.000 -2.588 partial forces :FCA003: 3.ATOM -6.522 0.000 -28.233 partial forces :FCA004: 4.ATOM -10.955 -18.483 17.152 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -0.801873069 0.000000000 -2.587703792 partial forces :FGL003: 3.ATOM -6.522097507 0.000000000 -28.233258502 partial forces :FGL004: 4.ATOM -10.954926081 -18.482863638 17.152197152 partial forces ------- LaTiO3.scf0 -------- --------- :ITE148:148. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23804E+00 :EFG001: EFG = -3.27446 *10**21 V / m**2 V20 TOT/SRF= 2.46374 0.05899 V22 TOT/SRF= -0.16530 -0.01001 V22M TOT/SRF= 1.84178 0.02287 V21 TOT/SRF= -0.04723 0.00342 V21M TOT/SRF= -0.24676 -0.01158 -1.58775 1.84178 -0.04723 -3.27446 0.00000 0.00000 1.84178 -1.25714 -0.24676 0.00000 0.40799 0.00000 -0.04723 -0.24676 2.84488 0.00000 0.00000 2.86647 MAIN DIRECTIONS OF THE EFG 1.0000 0.9200 -0.0434 -0.9166 1.0000 -0.0792 -0.0292 0.1191 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.6 :ETA001: ASYMM. ETA = 0.75081 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25889E+00 :EFG002: EFG = -10.86658 *10**21 V / m**2 V20 TOT/SRF= 1.55517 0.00556 V22 TOT/SRF= -2.61215 -0.00731 V22M TOT/SRF= -9.62038 -0.03056 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.51003 -9.62038 0.00000 -10.86658 0.00000 0.00000 -9.62038 1.71427 0.00000 0.00000 9.07083 0.00000 0.00000 0.00000 1.79575 0.00000 0.00000 1.79575 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7647 0.0000 0.7647 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.66949 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71696E+00 :EFG003: EFG = 1.37930 *10**21 V / m**2 V20 TOT/SRF= 1.19451 0.64305 V22 TOT/SRF= -0.17808 0.10569 V22M TOT/SRF= 0.16438 0.06240 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86773 0.16438 0.00000 -0.93199 0.00000 0.00000 0.16438 -0.51158 0.00000 0.00000 -0.44731 0.00000 0.00000 0.00000 1.37930 0.00000 0.00000 1.37930 MAIN DIRECTIONS OF THE EFG 1.0000 0.3910 0.0000 -0.3910 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 21.4 :ETA003: ASYMM. ETA = 0.35140 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71698E+00 :EFG004: EFG = -1.49147 *10**21 V / m**2 V20 TOT/SRF= 0.50982 0.15851 V22 TOT/SRF= 0.57050 0.29749 V22M TOT/SRF= -0.36824 0.05893 V21 TOT/SRF= 0.88182 0.55320 V21M TOT/SRF= 0.76602 -0.02838 0.27616 -0.36824 0.88182 1.39151 0.00000 0.00000 -0.36824 -0.86485 0.76602 0.00000 0.09996 0.00000 0.88182 0.76602 0.58869 0.00000 0.00000 -1.49147 MAIN DIRECTIONS OF THE EFG 0.7172 1.0000 0.4972 0.2225 -0.8083 1.0000 1.0000 -0.5374 -0.5790 :ANG004: ANGLE WITH OLD X-AXIS = 57.3 :ETA004: ASYMM. ETA = 0.86596 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 13.731755958 -7.612647372 11.428417286 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.141835539 -39.375520132 -31.044678862 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 44.974297983 -16.691405820 -25.824487145 32.820425264 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1725538E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1725538E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086235E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086235E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9149458E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9149458E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8173255E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8173255E-03 :DEN : DENSITY INTEGRAL = -29861.92788730 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92215 -0.92215 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31436 -0.31436 :VZERO:v0,v0c,v0x -1.81637 -0.92215 -0.89421 v5,v5c,v5x -1.81637 -0.92215 -0.89421 :VZERY:v0,v0c,v0x -1.23940 -0.31436 -0.92504 v5,v5c,v5x -1.23940 -0.31436 -0.92504 :VZERX:v0,v0c,v0x -1.85368 -0.95620 -0.89748 v5,v5c,v5x -1.85368 -0.95620 -0.89748 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5259 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= -1.7882 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 177 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6845 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 188 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3677 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 199 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 101 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6020 E(BOTTOM)= -1.531 E(TOP)= 0.327 1 2 196 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 196 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4702763 -3.4699543 -3.4696581 -3.4693531 -1.7491622 :EIG00006: -1.7488311 -1.7443734 -1.7440637 -1.7348095 -1.7346854 :EIG00011: -1.7319035 -1.7300837 -1.7184601 -1.7158721 -1.7156993 :EIG00016: -1.7131109 -1.6525952 -1.6464494 -1.6449161 -1.6418672 :EIG00021: -0.7232024 -0.6789637 -0.6740328 -0.6599395 -0.6571136 :EIG00026: -0.6528131 -0.6377555 -0.6346943 -0.6218943 -0.6180721 :EIG00031: -0.6050429 -0.6033898 -0.4585988 -0.4569702 -0.4539788 :EIG00036: -0.4506701 -0.4391525 -0.4321537 -0.4301044 -0.4276880 :EIG00041: -0.4252105 -0.3979505 -0.3786799 -0.3765607 0.2628566 :EIG00046: 0.2636860 0.2750350 0.2881572 0.3222264 0.3241306 :EIG00051: 0.3266217 0.3512908 0.3530322 0.3567896 0.3612029 :EIG00056: 0.3639542 0.3746927 0.3794692 0.3854023 0.3903002 :EIG00061: 0.3950765 0.3980913 0.4059566 0.4255534 0.4460945 :EIG00066: 0.4504960 0.4535841 0.4665502 0.4715503 0.4740935 :EIG00071: 0.4910176 0.5030296 0.5073673 0.5100857 0.5155963 :EIG00076: 0.5199452 0.5318542 0.5421140 0.5467670 0.5503765 :EIG00081: 0.7717270 0.7752263 0.7808566 0.7974491 0.8555195 :EIG00086: 0.8653072 0.8792046 0.8838718 0.8909275 0.8922870 :EIG00091: 0.8953046 0.8959747 0.9012559 0.9026469 0.9048129 :EIG00096: 0.9106656 0.9125146 0.9152368 0.9175966 0.9203978 :EIG00101: 0.9206262 0.9226554 0.9238252 0.9256206 0.9261750 :EIG00106: 0.9295181 0.9318794 0.9320357 0.9337309 0.9350066 :EIG00111: 0.9354966 0.9367147 0.9380230 0.9409160 0.9417043 :EIG00116: 0.9426763 0.9442584 0.9465341 0.9486258 0.9561073 :EIG00121: 0.9573752 0.9703965 0.9787056 0.9803508 0.9874506 :EIG00126: 0.9971999 0.9980283 1.0031273 1.0153615 1.0240476 :EIG00131: 1.0615120 1.0707428 1.0829187 1.0842148 1.0887577 :EIG00136: 1.0958902 1.1120233 1.1205832 1.1396317 1.1682383 :EIG00141: 1.1740910 1.1855530 1.1871141 1.1899276 1.1983267 :EIG00146: 1.2022486 1.2133543 1.2177702 1.2202368 1.3605354 :EIG00151: 1.4330159 1.4345905 1.4929146 1.5250902 1.5646905 :EIG00156: 1.6578719 1.6631341 1.6922463 1.6976416 1.6987348 :EIG00161: 1.7073901 1.7124963 1.7272327 1.7558777 1.7775414 :EIG00166: 1.7824220 1.7872293 1.7909002 1.8018018 1.8269141 :EIG00171: 1.8409060 1.8624433 1.8734789 1.8864646 1.9158457 :EIG00176: 1.9335482 1.9499712 1.9565946 1.9665177 1.9915301 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541592 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9456 1.4791 0.0375 1.9805 1.9821 1.9830 0.2444 0.2741 0.4884 0.2884 0.1838 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4387 5.7789 -1.7150 0.0502 -0.5980 0.0056 -0.5886 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: 0.0853 0.3571 0.1667 0.3700 1.4289 0.6203 0.0319 0.3987 QXX QXY QYY QZZ UP TO R :VZZ001: -1.68346 1.90468 -1.27297 2.95643 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691407 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3681 0.1679 1.7425 1.7390 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6388 4.9429 -0.4498 0.0142 -0.6061 0.0048 -0.6015 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: 0.0457 0.4495 0.2776 0.4548 0.3539 0.4338 0.1631 0.4649 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49861 -9.61019 1.70945 1.78916 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732803 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0051 0.0171 0.0041 1.3395 1.3298 1.3359 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6236 0.0427 -0.8101 0.0065 -1.2710 0.0018 -1.5267 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: 0.0141 0.3962 3.9624 0.4087 0.0106 0.6070 0.0023 0.5786 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56740 0.08740 -0.01508 0.58248 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729438 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3361 1.3361 1.3319 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6254 0.0398 -0.8226 0.0061 -1.2966 0.0017 -1.5554 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: 0.0142 0.3921 3.9642 0.4091 0.0097 0.5927 0.0021 0.5607 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05526 -0.43474 -0.44669 0.39143 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.064218 :SUM : SUM OF EIGENVALUES = -75.089774223 :XSUM : SUM OF EIGENVALUES = -107.171951738 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24233364963 Phidc= 5.37892843106 Eimp-TrlogGimp= 2.32075097561 Tr(Sigma*G)/2-Phidc= -4.13659478143 = 8.74036130426 sum_i Sigma_oo(i)*n(i)/2= 4.43161458288 *n/2= 4.70137779173 :EORB -1.2161365413 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.639042560 Ry :2S 001: 2S -38.327942218 Ry :2PP001: 2P* -31.796310148 Ry :2P 001: 2P -31.372239885 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 13.204239846 4.998969972 -12.221384911 0.000000000 :1S 002: 1S -2844.608701046 Ry :2S 002: 2S -451.593578641 Ry :2PP002: 2P* -425.807830461 Ry :2P 002: 2P -395.442502628 Ry :3S 002: 3S -95.597964609 Ry :3PP002: 3P* -84.732024357 Ry :3P 002: 3P -78.813513071 Ry :3DD002: 3D* -59.791797562 Ry :3D 002: 3D -58.525628817 Ry :4S 002: 4S -18.303185513 Ry :4PP002: 4P* -14.306343860 Ry :4P 002: 4P -13.048536399 Ry :4DD002: 4D* -6.500025959 Ry :4D 002: 4D -6.281890559 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.886075979 11.106451201 24.484848851 0.000000000 :1S 003: 1S -36.453398885 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.247668863 5.730848040 7.372679512 -15.677321088 :1S 004: 1S -36.456148129 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838136 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.609826 0.000000 8473.913810 8571.523636 :RTO002: 2 491.073097 0.000000 537553.469148 538044.542245 :RTO003: 3 14.975498 0.000000 304.059766 319.035264 :RTO004: 4 14.969181 0.000000 304.061287 319.030468 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3658315 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5415920 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6897887 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7328031 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294383 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05807 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3082686 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413288 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903486 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326516 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293019 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011421 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007269 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002643 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002012 :DIS : CHARGE DISTANCE ( 0.0011421 for atom 1 spin 1) 0.0005071 :BIG check (qbig,qrms,qtot) 0.381D-03 0.445D-03 0.507D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 8.197982889177003E-009 20 :PLANE: INTERSTITIAL TOTAL 55.59809 DISTAN 0.326D-02 % :CHARG: CLM CHARGE TOTAL 1.27510 DISTAN 0.226D-01 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.249D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 126 :INFO : Bounds 0.532D-01 0.200D+00 0.291D+00 0.532D-01 :DIRM : MEMORY 8/8 RESCALE 2.493 RED 1.074 PRED 0.365 NEXT 0.343 :INFO : DMIXM and Projections 0.532D-01 0.343D+00 :DIRP : |BROYD|= 0.280D-02 |PRATT|= 0.491D-03 ANGLE= 29.3 DEGREES :DIRB : |BROYD|= 0.605D-02 |PRATT|= 0.133D-02 ANGLE= 36.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3106000 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5411101 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900630 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326408 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292681 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74105960 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 2.731 -2.614 -0.793 0.000 partial forces :FOR003: 3.ATOM 29.020 -28.269 -6.560 0.000 partial forces :FOR004: 4.ATOM 27.468 -10.961 -18.452 17.143 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.793 0.000 -2.614 partial forces :FCA003: 3.ATOM -6.560 0.000 -28.269 partial forces :FCA004: 4.ATOM -10.961 -18.452 17.143 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 -0.792967625 0.000000000 -2.613677400 partial forces :FGL003: 3.ATOM -6.559830011 0.000000000 -28.269068931 partial forces :FGL004: 4.ATOM -10.960557780 -18.451807633 17.143104176 partial forces ------- LaTiO3.scf0 -------- --------- :ITE149:149. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23805E+00 :EFG001: EFG = -3.29510 *10**21 V / m**2 V20 TOT/SRF= 2.48472 0.05953 V22 TOT/SRF= -0.17507 -0.01028 V22M TOT/SRF= 1.84968 0.02304 V21 TOT/SRF= -0.05037 0.00335 V21M TOT/SRF= -0.24323 -0.01143 -1.60963 1.84968 -0.05037 -3.29510 0.00000 0.00000 1.84968 -1.25949 -0.24323 0.00000 0.40487 0.00000 -0.05037 -0.24323 2.86911 0.00000 0.00000 2.89023 MAIN DIRECTIONS OF THE EFG 1.0000 0.9152 -0.0432 -0.9120 1.0000 -0.0779 -0.0278 0.1174 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.5 :ETA001: ASYMM. ETA = 0.75426 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25893E+00 :EFG002: EFG = -10.86518 *10**21 V / m**2 V20 TOT/SRF= 1.55265 0.00557 V22 TOT/SRF= -2.61062 -0.00725 V22M TOT/SRF= -9.62086 -0.03057 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.50704 -9.62086 0.00000 -10.86518 0.00000 0.00000 -9.62086 1.71420 0.00000 0.00000 9.07234 0.00000 0.00000 0.00000 1.79285 0.00000 0.00000 1.79285 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7648 0.0000 0.7648 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.66998 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71702E+00 :EFG003: EFG = 1.38297 *10**21 V / m**2 V20 TOT/SRF= 1.19769 0.64319 V22 TOT/SRF= -0.17569 0.10581 V22M TOT/SRF= 0.16340 0.06237 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86717 0.16340 0.00000 -0.93141 0.00000 0.00000 0.16340 -0.51580 0.00000 0.00000 -0.45156 0.00000 0.00000 0.00000 1.38297 0.00000 0.00000 1.38297 MAIN DIRECTIONS OF THE EFG 1.0000 0.3932 0.0000 -0.3932 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 21.5 :ETA003: ASYMM. ETA = 0.34697 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71704E+00 :EFG004: EFG = -1.49245 *10**21 V / m**2 V20 TOT/SRF= 0.50944 0.15840 V22 TOT/SRF= 0.57165 0.29762 V22M TOT/SRF= -0.36836 0.05892 V21 TOT/SRF= 0.88449 0.55328 V21M TOT/SRF= 0.76530 -0.02843 0.27752 -0.36836 0.88449 1.39387 0.00000 0.00000 -0.36836 -0.86578 0.76530 0.00000 0.09858 0.00000 0.88449 0.76530 0.58825 0.00000 0.00000 -1.49245 MAIN DIRECTIONS OF THE EFG 0.7192 1.0000 0.4976 0.2214 -0.8104 1.0000 1.0000 -0.5398 -0.5793 :ANG004: ANGLE WITH OLD X-AXIS = 57.2 :ETA004: ASYMM. ETA = 0.86789 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 14.312608602 -6.338451860 12.832567670 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 49.836069108 -39.062246457 -30.947935082 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.247632326 -16.652368046 -26.139899168 32.965930005 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1726260E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1726260E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086749E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086749E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9146910E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9146910E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8172618E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8172618E-03 :DEN : DENSITY INTEGRAL = -29861.87500351 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92216 -0.92216 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31441 -0.31441 :VZERO:v0,v0c,v0x -1.81643 -0.92216 -0.89426 v5,v5c,v5x -1.81643 -0.92216 -0.89426 :VZERY:v0,v0c,v0x -1.23947 -0.31441 -0.92506 v5,v5c,v5x -1.23947 -0.31441 -0.92506 :VZERX:v0,v0c,v0x -1.85384 -0.95636 -0.89748 v5,v5c,v5x -1.85384 -0.95636 -0.89748 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5260 E(BOTTOM)= -3.821 E(TOP)= -3.231 2 3 184 LOCAL ORBITAL :E1_0001: E( 1)= -1.7883 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 183 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 189 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 194 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6020 E(BOTTOM)= -1.531 E(TOP)= 0.327 1 2 198 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 191 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4703863 -3.4700644 -3.4697682 -3.4694632 -1.7493688 :EIG00006: -1.7490389 -1.7445845 -1.7442741 -1.7348965 -1.7347868 :EIG00011: -1.7319770 -1.7301750 -1.7184535 -1.7158526 -1.7157087 :EIG00016: -1.7131029 -1.6526546 -1.6465103 -1.6449772 -1.6419288 :EIG00021: -0.7231705 -0.6789261 -0.6740020 -0.6599061 -0.6570805 :EIG00026: -0.6527763 -0.6377185 -0.6346515 -0.6218585 -0.6180356 :EIG00031: -0.6049964 -0.6033450 -0.4586235 -0.4569925 -0.4540063 :EIG00036: -0.4506959 -0.4391907 -0.4321873 -0.4301383 -0.4277202 :EIG00041: -0.4252318 -0.3979623 -0.3787035 -0.3765849 0.2628876 :EIG00046: 0.2637197 0.2750611 0.2881742 0.3222427 0.3241369 :EIG00051: 0.3266362 0.3513239 0.3530622 0.3568159 0.3612517 :EIG00056: 0.3639866 0.3747299 0.3795028 0.3854422 0.3903377 :EIG00061: 0.3951120 0.3981388 0.4059873 0.4255928 0.4461386 :EIG00066: 0.4505301 0.4536277 0.4666012 0.4715891 0.4741412 :EIG00071: 0.4910663 0.5030751 0.5074134 0.5101260 0.5156348 :EIG00076: 0.5199869 0.5318990 0.5421592 0.5468084 0.5504146 :EIG00081: 0.7716952 0.7751609 0.7808099 0.7973984 0.8554408 :EIG00086: 0.8652827 0.8791803 0.8837805 0.8908777 0.8921957 :EIG00091: 0.8952097 0.8958811 0.9011758 0.9025792 0.9047081 :EIG00096: 0.9105703 0.9124045 0.9151344 0.9174838 0.9202923 :EIG00101: 0.9205094 0.9225434 0.9237129 0.9255119 0.9260586 :EIG00106: 0.9294023 0.9317674 0.9319289 0.9336254 0.9348900 :EIG00111: 0.9353818 0.9365973 0.9379063 0.9408117 0.9416000 :EIG00116: 0.9425672 0.9441500 0.9464246 0.9485535 0.9560663 :EIG00121: 0.9573150 0.9703491 0.9786512 0.9802940 0.9873864 :EIG00126: 0.9971728 0.9980068 1.0031011 1.0153033 1.0240470 :EIG00131: 1.0615317 1.0707522 1.0829227 1.0841587 1.0887249 :EIG00136: 1.0958832 1.1120230 1.1205762 1.1396215 1.1682334 :EIG00141: 1.1740872 1.1855068 1.1871031 1.1898793 1.1983038 :EIG00146: 1.2022193 1.2133519 1.2177685 1.2202333 1.3605525 :EIG00151: 1.4330405 1.4346056 1.4929370 1.5251161 1.5647195 :EIG00156: 1.6578984 1.6631559 1.6922653 1.6976605 1.6987612 :EIG00161: 1.7074173 1.7125221 1.7272389 1.7559037 1.7775613 :EIG00166: 1.7824270 1.7872351 1.7909414 1.8018076 1.8269048 :EIG00171: 1.8409443 1.8624736 1.8735064 1.8864725 1.9158649 :EIG00176: 1.9335653 1.9500216 1.9566208 1.9665530 1.9915550 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541886 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9456 1.4794 0.0375 1.9805 1.9821 1.9830 0.2446 0.2741 0.4884 0.2884 0.1839 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4388 5.7789 -1.7151 0.0502 -0.5980 0.0056 -0.5886 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: 0.0853 0.3569 0.1667 0.3700 1.4292 0.6203 0.0319 0.3988 QXX QXY QYY QZZ UP TO R :VZZ001: -1.67452 1.90251 -1.27275 2.94726 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691518 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1680 1.7425 1.7390 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9429 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4496 0.2775 0.4549 0.3540 0.4338 0.1632 0.4650 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49880 -9.60988 1.70824 1.79056 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732665 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0050 0.0171 0.0041 1.3394 1.3297 1.3359 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6236 0.0427 -0.8102 0.0065 -1.2711 0.0018 -1.5268 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: 0.0141 0.3962 3.9623 0.4087 0.0106 0.6071 0.0023 0.5785 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56801 0.08734 -0.01556 0.58357 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729343 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0039 0.0158 0.0039 1.3361 1.3360 1.3318 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8227 0.0061 -1.2967 0.0017 -1.5555 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: 0.0142 0.3921 3.9641 0.4092 0.0097 0.5927 0.0021 0.5607 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05624 -0.43490 -0.44720 0.39096 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.064756 :SUM : SUM OF EIGENVALUES = -75.090232868 :XSUM : SUM OF EIGENVALUES = -107.170449676 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24233364963 Phidc= 5.37892843106 Eimp-TrlogGimp= 2.32075097561 Tr(Sigma*G)/2-Phidc= -4.13659478143 = 8.74036130426 sum_i Sigma_oo(i)*n(i)/2= 4.43161458288 *n/2= 4.70137779173 :EORB -1.2161365413 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.639283483 Ry :2S 001: 2S -38.328140894 Ry :2PP001: 2P* -31.796514188 Ry :2P 001: 2P -31.372443535 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 14.074157014 3.955084815 -13.507005581 0.000000000 :1S 002: 1S -2844.609024779 Ry :2S 002: 2S -451.593881209 Ry :2PP002: 2P* -425.808137173 Ry :2P 002: 2P -395.442807837 Ry :3S 002: 3S -95.598228024 Ry :3PP002: 3P* -84.732289886 Ry :3P 002: 3P -78.813776131 Ry :3DD002: 3D* -59.792066539 Ry :3D 002: 3D -58.525896996 Ry :4S 002: 4S -18.303377007 Ry :4PP002: 4P* -14.306532181 Ry :4P 002: 4P -13.048720290 Ry :4DD002: 4D* -6.500200455 Ry :4D 002: 4D -6.282063528 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.809378578 11.055890736 24.423555429 0.000000000 :1S 003: 1S -36.453361391 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.322601097 5.714878659 7.455070411 -15.731490649 :1S 004: 1S -36.456122525 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838153 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.610870 0.000000 8473.914478 8571.525348 :RTO002: 2 491.078227 0.000000 537553.484200 538044.562427 :RTO003: 3 14.975316 0.000000 304.059798 319.035115 :RTO004: 4 14.969248 0.000000 304.061350 319.030598 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3656274 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5418864 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6898991 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326654 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293427 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05817 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3106000 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5411101 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900630 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326408 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292681 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015632 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003503 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002462 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001103 :DIS : CHARGE DISTANCE ( 0.0015632 for atom 1 spin 1) 0.0004760 :BIG check (qbig,qrms,qtot) 0.521D-03 0.515D-03 0.476D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.429065591054393E-009 20 :PLANE: INTERSTITIAL TOTAL 55.60379 DISTAN 0.239D-02 % :CHARG: CLM CHARGE TOTAL 1.27511 DISTAN 0.194D-01 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.253D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 127 :INFO : Bounds 0.633D-01 0.200D+00 0.221D+00 0.633D-01 :DIRM : MEMORY 8/8 RESCALE 2.533 RED 0.841 PRED 0.343 NEXT 0.453 :INFO : DMIXM and Projections 0.633D-01 0.453D+00 :DIRP : |BROYD|= 0.893D-03 |PRATT|= 0.436D-03 ANGLE= 90.1 DEGREES :DIRB : |BROYD|= 0.179D-02 |PRATT|= 0.133D-02 ANGLE= 67.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3099574 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5411852 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900949 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326727 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292789 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74078421 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 2.477 -2.383 -0.674 0.000 partial forces :FOR003: 3.ATOM 28.756 -28.006 -6.524 0.000 partial forces :FOR004: 4.ATOM 27.673 -10.937 -18.685 17.234 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.674 0.000 -2.383 partial forces :FCA003: 3.ATOM -6.524 0.000 -28.006 partial forces :FCA004: 4.ATOM -10.937 -18.685 17.234 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 -0.674437911 0.000000000 -2.383367045 partial forces :FGL003: 3.ATOM -6.524379653 0.000000000 -28.006355721 partial forces :FGL004: 4.ATOM -10.937489387 -18.684828757 17.234439356 partial forces ------- LaTiO3.scf0 -------- --------- :ITE150:150. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23806E+00 :EFG001: EFG = -3.30111 *10**21 V / m**2 V20 TOT/SRF= 2.49268 0.05967 V22 TOT/SRF= -0.18262 -0.01042 V22M TOT/SRF= 1.85058 0.02306 V21 TOT/SRF= -0.05238 0.00331 V21M TOT/SRF= -0.23864 -0.01137 -1.62177 1.85058 -0.05238 -3.30111 0.00000 0.00000 1.85058 -1.25653 -0.23864 0.00000 0.40230 0.00000 -0.05238 -0.23864 2.87830 0.00000 0.00000 2.89881 MAIN DIRECTIONS OF THE EFG 1.0000 0.9113 -0.0429 -0.9082 1.0000 -0.0765 -0.0266 0.1157 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.4 :ETA001: ASYMM. ETA = 0.75626 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25891E+00 :EFG002: EFG = -10.86458 *10**21 V / m**2 V20 TOT/SRF= 1.55233 0.00556 V22 TOT/SRF= -2.61300 -0.00722 V22M TOT/SRF= -9.61978 -0.03057 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.50924 -9.61978 0.00000 -10.86458 0.00000 0.00000 -9.61978 1.71677 0.00000 0.00000 9.07211 0.00000 0.00000 0.00000 1.79247 0.00000 0.00000 1.79247 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7646 0.0000 0.7646 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67003 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71700E+00 :EFG003: EFG = 1.38040 *10**21 V / m**2 V20 TOT/SRF= 1.19546 0.64319 V22 TOT/SRF= -0.17650 0.10584 V22M TOT/SRF= 0.16341 0.06236 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86670 0.16341 0.00000 -0.93073 0.00000 0.00000 0.16341 -0.51370 0.00000 0.00000 -0.44967 0.00000 0.00000 0.00000 1.38040 0.00000 0.00000 1.38040 MAIN DIRECTIONS OF THE EFG 1.0000 0.3918 0.0000 -0.3918 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 21.4 :ETA003: ASYMM. ETA = 0.34850 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71702E+00 :EFG004: EFG = -1.49174 *10**21 V / m**2 V20 TOT/SRF= 0.50942 0.15829 V22 TOT/SRF= 0.57028 0.29762 V22M TOT/SRF= -0.36863 0.05890 V21 TOT/SRF= 0.88323 0.55324 V21M TOT/SRF= 0.76562 -0.02844 0.27616 -0.36863 0.88323 1.39234 0.00000 0.00000 -0.36863 -0.86439 0.76562 0.00000 0.09941 0.00000 0.88323 0.76562 0.58823 0.00000 0.00000 -1.49174 MAIN DIRECTIONS OF THE EFG 0.7180 1.0000 0.4981 0.2220 -0.8100 1.0000 1.0000 -0.5382 -0.5796 :ANG004: ANGLE WITH OLD X-AXIS = 57.3 :ETA004: ASYMM. ETA = 0.86672 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 15.554869201 -7.966821851 13.359779394 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 49.820287110 -39.013450244 -30.984055703 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.143026120 -16.597805072 -26.016012825 32.948031060 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1726110E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1726110E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086580E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086580E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9145643E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9145643E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8173361E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8173361E-03 :DEN : DENSITY INTEGRAL = -29861.89757279 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92212 -0.92212 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31437 -0.31437 :VZERO:v0,v0c,v0x -1.81638 -0.92212 -0.89426 v5,v5c,v5x -1.81638 -0.92212 -0.89426 :VZERY:v0,v0c,v0x -1.23942 -0.31437 -0.92505 v5,v5c,v5x -1.23942 -0.31437 -0.92505 :VZERX:v0,v0c,v0x -1.85382 -0.95635 -0.89747 v5,v5c,v5x -1.85382 -0.95635 -0.89747 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5259 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= -1.7882 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 181 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 105 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 186 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 197 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 103 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6020 E(BOTTOM)= -1.531 E(TOP)= 0.327 1 2 197 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 191 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4703184 -3.4699965 -3.4697003 -3.4693953 -1.7493303 :EIG00006: -1.7490006 -1.7445464 -1.7442354 -1.7348297 -1.7347302 :EIG00011: -1.7319024 -1.7301089 -1.7183717 -1.7157618 -1.7156341 :EIG00016: -1.7130189 -1.6526535 -1.6465073 -1.6449759 -1.6419272 :EIG00021: -0.7231786 -0.6789313 -0.6740071 -0.6599103 -0.6570836 :EIG00026: -0.6527802 -0.6377260 -0.6346574 -0.6218649 -0.6180367 :EIG00031: -0.6050012 -0.6033453 -0.4586271 -0.4569962 -0.4540112 :EIG00036: -0.4506993 -0.4391937 -0.4321931 -0.4301429 -0.4277269 :EIG00041: -0.4252359 -0.3979641 -0.3787076 -0.3765885 0.2628861 :EIG00046: 0.2637141 0.2750612 0.2881757 0.3222545 0.3241440 :EIG00051: 0.3266472 0.3513164 0.3530539 0.3568094 0.3612509 :EIG00056: 0.3639819 0.3747301 0.3794974 0.3854382 0.3903324 :EIG00061: 0.3951092 0.3981411 0.4059767 0.4255945 0.4461365 :EIG00066: 0.4505331 0.4536244 0.4665965 0.4715871 0.4741330 :EIG00071: 0.4910619 0.5030683 0.5074083 0.5101195 0.5156311 :EIG00076: 0.5199802 0.5318929 0.5421572 0.5468040 0.5504095 :EIG00081: 0.7717275 0.7751814 0.7808477 0.7974399 0.8554641 :EIG00086: 0.8653272 0.8792078 0.8838024 0.8908917 0.8922232 :EIG00091: 0.8952347 0.8959102 0.9011963 0.9026072 0.9047290 :EIG00096: 0.9105897 0.9124256 0.9151575 0.9175085 0.9203147 :EIG00101: 0.9205328 0.9225657 0.9237345 0.9255365 0.9260852 :EIG00106: 0.9294249 0.9317906 0.9319517 0.9336564 0.9349141 :EIG00111: 0.9354077 0.9366239 0.9379311 0.9408341 0.9416230 :EIG00116: 0.9425941 0.9441772 0.9464510 0.9485917 0.9561046 :EIG00121: 0.9573345 0.9703765 0.9786792 0.9803252 0.9874165 :EIG00126: 0.9971931 0.9980140 1.0031057 1.0153239 1.0240404 :EIG00131: 1.0615254 1.0707411 1.0829120 1.0841868 1.0887239 :EIG00136: 1.0958785 1.1120274 1.1205873 1.1396289 1.1682251 :EIG00141: 1.1740755 1.1855454 1.1870967 1.1899239 1.1983193 :EIG00146: 1.2022344 1.2133468 1.2177631 1.2202243 1.3605479 :EIG00151: 1.4330306 1.4345990 1.4929262 1.5251061 1.5647130 :EIG00156: 1.6578899 1.6631511 1.6922652 1.6976560 1.6987578 :EIG00161: 1.7074132 1.7125197 1.7272266 1.7558969 1.7775589 :EIG00166: 1.7824158 1.7872312 1.7909378 1.8018037 1.8268967 :EIG00171: 1.8409514 1.8624694 1.8735016 1.8864650 1.9158650 :EIG00176: 1.9335636 1.9500135 1.9566168 1.9665419 1.9915554 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541584 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9455 1.4792 0.0375 1.9805 1.9820 1.9829 0.2445 0.2740 0.4883 0.2884 0.1839 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4387 5.7788 -1.7151 0.0502 -0.5980 0.0056 -0.5886 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: 0.0853 0.3569 0.1667 0.3701 1.4290 0.6203 0.0319 0.3987 QXX QXY QYY QZZ UP TO R :VZZ001: -1.67114 1.90219 -1.27351 2.94465 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691500 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1680 1.7425 1.7390 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9429 -0.4498 0.0142 -0.6061 0.0048 -0.6014 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: 0.0457 0.4496 0.2776 0.4549 0.3540 0.4338 0.1632 0.4649 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49786 -9.60989 1.70786 1.79000 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732627 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0050 0.0171 0.0041 1.3394 1.3297 1.3359 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6236 0.0427 -0.8102 0.0065 -1.2710 0.0018 -1.5267 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: 0.0141 0.3962 3.9623 0.4087 0.0106 0.6071 0.0023 0.5785 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56759 0.08734 -0.01506 0.58265 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729363 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3361 1.3360 1.3318 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8227 0.0061 -1.2966 0.0017 -1.5554 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: 0.0142 0.3920 3.9641 0.4092 0.0097 0.5927 0.0021 0.5607 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05613 -0.43496 -0.44667 0.39054 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.064116 :SUM : SUM OF EIGENVALUES = -75.088966169 :XSUM : SUM OF EIGENVALUES = -107.168680987 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24233364963 Phidc= 5.37892843106 Eimp-TrlogGimp= 2.32075097561 Tr(Sigma*G)/2-Phidc= -4.13659478143 = 8.74036130426 sum_i Sigma_oo(i)*n(i)/2= 4.43161458288 *n/2= 4.70137779173 :EORB -1.2161365413 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.639094076 Ry :2S 001: 2S -38.328011065 Ry :2PP001: 2P* -31.796377418 Ry :2P 001: 2P -31.372307240 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 15.020902744 5.411656693 -14.012190802 0.000000000 :1S 002: 1S -2844.608906749 Ry :2S 002: 2S -451.593770537 Ry :2PP002: 2P* -425.808024771 Ry :2P 002: 2P -395.442696058 Ry :3S 002: 3S -95.598137587 Ry :3PP002: 3P* -84.732198423 Ry :3P 002: 3P -78.813685873 Ry :3DD002: 3D* -59.791973104 Ry :3D 002: 3D -58.525803964 Ry :4S 002: 4S -18.303321431 Ry :4PP002: 4P* -14.306478475 Ry :4P 002: 4P -13.048669061 Ry :4DD002: 4D* -6.500154212 Ry :4D 002: 4D -6.282018113 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.813725637 11.021179521 24.444007128 0.000000000 :1S 003: 1S -36.453318247 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.268405858 5.692987845 7.403392459 -15.700774570 :1S 004: 1S -36.456124084 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838147 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.610433 0.000000 8473.913678 8571.524111 :RTO002: 2 491.072224 0.000000 537553.476334 538044.548559 :RTO003: 3 14.975070 0.000000 304.059734 319.034804 :RTO004: 4 14.969214 0.000000 304.061328 319.030541 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3658651 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5415835 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6898816 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326266 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293631 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05714 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3099574 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5411852 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900949 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326727 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292789 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011231 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005390 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003571 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001432 :DIS : CHARGE DISTANCE ( 0.0011231 for atom 1 spin 1) 0.0004611 :BIG check (qbig,qrms,qtot) 0.374D-03 0.415D-03 0.461D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.825945997525753E-009 20 :PLANE: INTERSTITIAL TOTAL 55.60172 DISTAN 0.250D-02 % :CHARG: CLM CHARGE TOTAL 1.27511 DISTAN 0.177D-01 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.255D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 128 :INFO : Bounds 0.684D-01 0.200D+00 0.204D+00 0.684D-01 :DIRM : MEMORY 8/8 RESCALE 2.549 RED 0.926 PRED 0.453 NEXT 0.490 :INFO : DMIXM and Projections 0.684D-01 0.490D+00 :DIRP : |BROYD|= 0.161D-02 |PRATT|= 0.495D-03 ANGLE= 90.5 DEGREES :DIRB : |BROYD|= 0.340D-02 |PRATT|= 0.134D-02 ANGLE= 106.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3114661 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5410912 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899613 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7325683 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292563 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74126969 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 2.637 -2.555 -0.652 0.000 partial forces :FOR003: 3.ATOM 28.746 -27.992 -6.540 0.000 partial forces :FOR004: 4.ATOM 27.619 -10.905 -18.613 17.247 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.652 0.000 -2.555 partial forces :FCA003: 3.ATOM -6.540 0.000 -27.992 partial forces :FCA004: 4.ATOM -10.905 -18.613 17.247 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 -0.652411408 0.000000000 -2.555165158 partial forces :FGL003: 3.ATOM -6.540048575 0.000000000 -27.992270723 partial forces :FGL004: 4.ATOM -10.904817227 -18.612620366 17.247256490 partial forces ------- LaTiO3.scf0 -------- --------- :ITE151:151. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23807E+00 :EFG001: EFG = -3.28549 *10**21 V / m**2 V20 TOT/SRF= 2.47953 0.05937 V22 TOT/SRF= -0.17748 -0.01037 V22M TOT/SRF= 1.84295 0.02283 V21 TOT/SRF= -0.05217 0.00329 V21M TOT/SRF= -0.23976 -0.01128 -1.60904 1.84295 -0.05217 -3.28549 0.00000 0.00000 1.84295 -1.25408 -0.23976 0.00000 0.40160 0.00000 -0.05217 -0.23976 2.86312 0.00000 0.00000 2.88389 MAIN DIRECTIONS OF THE EFG 1.0000 0.9136 -0.0433 -0.9104 1.0000 -0.0772 -0.0270 0.1168 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.4 :ETA001: ASYMM. ETA = 0.75553 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25893E+00 :EFG002: EFG = -10.86163 *10**21 V / m**2 V20 TOT/SRF= 1.55092 0.00556 V22 TOT/SRF= -2.61064 -0.00725 V22M TOT/SRF= -9.61820 -0.03057 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.50606 -9.61820 0.00000 -10.86163 0.00000 0.00000 -9.61820 1.71522 0.00000 0.00000 9.07078 0.00000 0.00000 0.00000 1.79085 0.00000 0.00000 1.79085 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7648 0.0000 0.7648 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67024 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71699E+00 :EFG003: EFG = 1.38239 *10**21 V / m**2 V20 TOT/SRF= 1.19719 0.64324 V22 TOT/SRF= -0.17556 0.10579 V22M TOT/SRF= 0.16338 0.06239 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86675 0.16338 0.00000 -0.93102 0.00000 0.00000 0.16338 -0.51564 0.00000 0.00000 -0.45137 0.00000 0.00000 0.00000 1.38239 0.00000 0.00000 1.38239 MAIN DIRECTIONS OF THE EFG 1.0000 0.3933 0.0000 -0.3933 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 21.5 :ETA003: ASYMM. ETA = 0.34697 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71708E+00 :EFG004: EFG = -1.49183 *10**21 V / m**2 V20 TOT/SRF= 0.50904 0.15841 V22 TOT/SRF= 0.57041 0.29757 V22M TOT/SRF= -0.36834 0.05892 V21 TOT/SRF= 0.88386 0.55328 V21M TOT/SRF= 0.76569 -0.02839 0.27652 -0.36834 0.88386 1.39283 0.00000 0.00000 -0.36834 -0.86431 0.76569 0.00000 0.09900 0.00000 0.88386 0.76569 0.58779 0.00000 0.00000 -1.49183 MAIN DIRECTIONS OF THE EFG 0.7185 1.0000 0.4981 0.2220 -0.8105 1.0000 1.0000 -0.5386 -0.5799 :ANG004: ANGLE WITH OLD X-AXIS = 57.3 :ETA004: ASYMM. ETA = 0.86728 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 14.171817460 -4.361522213 13.483973231 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 49.697793475 -38.868475247 -30.969538392 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.399799991 -16.656479426 -26.332509634 33.019728477 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1725798E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1725798E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087057E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087057E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9149956E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9149956E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8178525E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8178525E-03 :DEN : DENSITY INTEGRAL = -29861.85107034 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92220 -0.92220 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31437 -0.31437 :VZERO:v0,v0c,v0x -1.81647 -0.92220 -0.89427 v5,v5c,v5x -1.81647 -0.92220 -0.89427 :VZERY:v0,v0c,v0x -1.23944 -0.31437 -0.92507 v5,v5c,v5x -1.23944 -0.31437 -0.92507 :VZERX:v0,v0c,v0x -1.85387 -0.95637 -0.89750 v5,v5c,v5x -1.85387 -0.95637 -0.89750 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5259 E(BOTTOM)= -3.821 E(TOP)= -3.231 2 3 185 LOCAL ORBITAL :E1_0001: E( 1)= -1.7882 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 173 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6847 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 189 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 192 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6021 E(BOTTOM)= -1.531 E(TOP)= 0.327 1 2 196 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6032 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 193 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4703334 -3.4700114 -3.4697153 -3.4694103 -1.7492806 :EIG00006: -1.7489507 -1.7444967 -1.7441856 -1.7348317 -1.7347360 :EIG00011: -1.7319058 -1.7301109 -1.7184577 -1.7158447 -1.7157189 :EIG00016: -1.7131060 -1.6527028 -1.6465579 -1.6450264 -1.6419783 :EIG00021: -0.7231386 -0.6789181 -0.6740078 -0.6599100 -0.6571125 :EIG00026: -0.6527799 -0.6376797 -0.6346289 -0.6218340 -0.6180636 :EIG00031: -0.6049575 -0.6033644 -0.4586466 -0.4570242 -0.4540397 :EIG00036: -0.4507310 -0.4392243 -0.4322204 -0.4301701 -0.4277553 :EIG00041: -0.4252668 -0.3979836 -0.3787255 -0.3766064 0.2629059 :EIG00046: 0.2637531 0.2750997 0.2881424 0.3222960 0.3241326 :EIG00051: 0.3266769 0.3513432 0.3530872 0.3568500 0.3612805 :EIG00056: 0.3639967 0.3747211 0.3795232 0.3854705 0.3903508 :EIG00061: 0.3950990 0.3981499 0.4060161 0.4255552 0.4461179 :EIG00066: 0.4504922 0.4536138 0.4666019 0.4715453 0.4741578 :EIG00071: 0.4910535 0.5030777 0.5074061 0.5101642 0.5156778 :EIG00076: 0.5200288 0.5319192 0.5421738 0.5468078 0.5504305 :EIG00081: 0.7717099 0.7751891 0.7808597 0.7974440 0.8554565 :EIG00086: 0.8652935 0.8791689 0.8837909 0.8908328 0.8921912 :EIG00091: 0.8951789 0.8958494 0.9011199 0.9025630 0.9046339 :EIG00096: 0.9105040 0.9123423 0.9150587 0.9174021 0.9202176 :EIG00101: 0.9204270 0.9224646 0.9236385 0.9254585 0.9259791 :EIG00106: 0.9293297 0.9316931 0.9318532 0.9335761 0.9348100 :EIG00111: 0.9353077 0.9365335 0.9378249 0.9407449 0.9415310 :EIG00116: 0.9424944 0.9440717 0.9463523 0.9485183 0.9560580 :EIG00121: 0.9572668 0.9703105 0.9786752 0.9803250 0.9874082 :EIG00126: 0.9971754 0.9979910 1.0031055 1.0153041 1.0240319 :EIG00131: 1.0615253 1.0707419 1.0829064 1.0841676 1.0887194 :EIG00136: 1.0958819 1.1120271 1.1205709 1.1396188 1.1682178 :EIG00141: 1.1740685 1.1855591 1.1871046 1.1899417 1.1983083 :EIG00146: 1.2022168 1.2133429 1.2177634 1.2202222 1.3605540 :EIG00151: 1.4330421 1.4346010 1.4929430 1.5251170 1.5647200 :EIG00156: 1.6578927 1.6631709 1.6922664 1.6976677 1.6987618 :EIG00161: 1.7074149 1.7125294 1.7272423 1.7559181 1.7775685 :EIG00166: 1.7824253 1.7872393 1.7909441 1.8018133 1.8269075 :EIG00171: 1.8409480 1.8624727 1.8735024 1.8864703 1.9158631 :EIG00176: 1.9335626 1.9500353 1.9566213 1.9665665 1.9915649 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541727 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9456 1.4793 0.0375 1.9805 1.9821 1.9830 0.2445 0.2740 0.4884 0.2884 0.1839 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4387 5.7788 -1.7151 0.0502 -0.5980 0.0056 -0.5886 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: 0.0853 0.3569 0.1667 0.3700 1.4291 0.6203 0.0319 0.3988 QXX QXY QYY QZZ UP TO R :VZZ001: -1.67538 1.90543 -1.27330 2.94867 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691720 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2206 0.3682 0.1681 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9430 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4496 0.2775 0.4549 0.3540 0.4338 0.1633 0.4650 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49953 -9.60941 1.71091 1.78863 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732838 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0052 0.0171 0.0041 1.3395 1.3298 1.3359 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6236 0.0427 -0.8102 0.0065 -1.2711 0.0018 -1.5268 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: 0.0141 0.3963 3.9624 0.4087 0.0106 0.6071 0.0023 0.5785 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56811 0.08753 -0.01528 0.58339 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729249 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0038 0.0158 0.0039 1.3361 1.3360 1.3318 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8227 0.0061 -1.2967 0.0017 -1.5555 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: 0.0142 0.3921 3.9640 0.4092 0.0097 0.5927 0.0021 0.5607 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05552 -0.43482 -0.44611 0.39059 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.064483 :SUM : SUM OF EIGENVALUES = -75.088978088 :XSUM : SUM OF EIGENVALUES = -107.168066534 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24233364963 Phidc= 5.37892843106 Eimp-TrlogGimp= 2.32075097561 Tr(Sigma*G)/2-Phidc= -4.13659478143 = 8.74036130426 sum_i Sigma_oo(i)*n(i)/2= 4.43161458288 *n/2= 4.70137779173 :EORB -1.2161365413 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.639155988 Ry :2S 001: 2S -38.328044005 Ry :2PP001: 2P* -31.796413104 Ry :2P 001: 2P -31.372342724 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 14.241345722 2.261622697 -14.060618434 0.000000000 :1S 002: 1S -2844.609225604 Ry :2S 002: 2S -451.594075086 Ry :2PP002: 2P* -425.808332643 Ry :2P 002: 2P -395.443002746 Ry :3S 002: 3S -95.598404195 Ry :3PP002: 3P* -84.732467026 Ry :3P 002: 3P -78.813952053 Ry :3DD002: 3D* -59.792245365 Ry :3D 002: 3D -58.526075437 Ry :4S 002: 4S -18.303510409 Ry :4PP002: 4P* -14.306663091 Ry :4P 002: 4P -13.048847943 Ry :4DD002: 4D* -6.500321161 Ry :4D 002: 4D -6.282183145 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.797431343 11.005456610 24.433220242 0.000000000 :1S 003: 1S -36.453497083 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.355933803 5.724211075 7.506425991 -15.742530996 :1S 004: 1S -36.456062068 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838164 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.610516 0.000000 8473.914109 8571.524625 :RTO002: 2 491.087437 0.000000 537553.492959 538044.580396 :RTO003: 3 14.975611 0.000000 304.059905 319.035516 :RTO004: 4 14.969149 0.000000 304.061352 319.030501 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3654452 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5417274 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901021 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7328382 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292494 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05811 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3114661 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5410912 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899613 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7325683 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292563 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012936 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003551 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003182 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001566 :DIS : CHARGE DISTANCE ( 0.0012936 for atom 1 spin 1) 0.0004560 :BIG check (qbig,qrms,qtot) 0.431D-03 0.442D-03 0.456D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.015069760823959E-009 20 :PLANE: INTERSTITIAL TOTAL 55.60483 DISTAN 0.255D-02 % :CHARG: CLM CHARGE TOTAL 1.27510 DISTAN 0.196D-01 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.251D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 129 :INFO : Bounds 0.621D-01 0.200D+00 0.177D+00 0.621D-01 :DIRM : MEMORY 8/8 RESCALE 2.509 RED 1.101 PRED 0.490 NEXT 0.564 :INFO : DMIXM and Projections 0.621D-01 0.564D+00 :DIRP : |BROYD|= 0.543D-02 |PRATT|= 0.451D-03 ANGLE= 23.8 DEGREES :DIRB : |BROYD|= 0.146D-01 |PRATT|= 0.133D-02 ANGLE= 36.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3117152 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5411265 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6895707 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327160 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293290 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74108177 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 2.178 -2.100 -0.577 0.000 partial forces :FOR003: 3.ATOM 28.619 -27.863 -6.536 0.000 partial forces :FOR004: 4.ATOM 27.793 -10.932 -18.826 17.277 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.577 0.000 -2.100 partial forces :FCA003: 3.ATOM -6.536 0.000 -27.863 partial forces :FCA004: 4.ATOM -10.932 -18.826 17.277 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -0.576645203 0.000000000 -2.099899516 partial forces :FGL003: 3.ATOM -6.536318150 0.000000000 -27.863018637 partial forces :FGL004: 4.ATOM -10.932268351 -18.826083643 17.277197481 partial forces ------- LaTiO3.scf0 -------- --------- :ITE152:152. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23809E+00 :EFG001: EFG = -3.35541 *10**21 V / m**2 V20 TOT/SRF= 2.54878 0.06105 V22 TOT/SRF= -0.20858 -0.01108 V22M TOT/SRF= 1.87058 0.02351 V21 TOT/SRF= -0.06317 0.00313 V21M TOT/SRF= -0.22556 -0.01100 -1.68012 1.87058 -0.06317 -3.35541 0.00000 0.00000 1.87058 -1.26296 -0.22556 0.00000 0.39332 0.00000 -0.06317 -0.22556 2.94308 0.00000 0.00000 2.96209 MAIN DIRECTIONS OF THE EFG 1.0000 0.8988 -0.0427 -0.8963 1.0000 -0.0723 -0.0221 0.1107 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.0 :ETA001: ASYMM. ETA = 0.76556 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25892E+00 :EFG002: EFG = -10.87060 *10**21 V / m**2 V20 TOT/SRF= 1.54869 0.00558 V22 TOT/SRF= -2.61506 -0.00703 V22M TOT/SRF= -9.62763 -0.03058 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.50920 -9.62763 0.00000 -10.87060 0.00000 0.00000 -9.62763 1.72093 0.00000 0.00000 9.08233 0.00000 0.00000 0.00000 1.78828 0.00000 0.00000 1.78828 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7646 0.0000 0.7646 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67099 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71708E+00 :EFG003: EFG = 1.40349 *10**21 V / m**2 V20 TOT/SRF= 1.21546 0.64340 V22 TOT/SRF= -0.17208 0.10615 V22M TOT/SRF= 0.16120 0.06231 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.87382 0.16120 0.00000 -0.93754 0.00000 0.00000 0.16120 -0.52966 0.00000 0.00000 -0.46595 0.00000 0.00000 0.00000 1.40349 0.00000 0.00000 1.40349 MAIN DIRECTIONS OF THE EFG 1.0000 0.3952 0.0000 -0.3952 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 21.6 :ETA003: ASYMM. ETA = 0.33601 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71712E+00 :EFG004: EFG = -1.50214 *10**21 V / m**2 V20 TOT/SRF= 0.51335 0.15788 V22 TOT/SRF= 0.57910 0.29791 V22M TOT/SRF= -0.36905 0.05886 V21 TOT/SRF= 0.90205 0.55332 V21M TOT/SRF= 0.76323 -0.02857 0.28272 -0.36905 0.90205 1.41364 0.00000 0.00000 -0.36905 -0.87549 0.76323 0.00000 0.08849 0.00000 0.90205 0.76323 0.59277 0.00000 0.00000 -1.50214 MAIN DIRECTIONS OF THE EFG 0.7271 1.0000 0.4996 0.2162 -0.8184 1.0000 1.0000 -0.5501 -0.5795 :ANG004: ANGLE WITH OLD X-AXIS = 57.0 :ETA004: ASYMM. ETA = 0.88217 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 20.427743718 -6.931922829 19.215648812 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 48.880807064 -38.030545452 -30.708482734 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.675233395 -16.376143115 -26.659943738 33.276061700 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1728134E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1728134E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087301E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087301E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9123145E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9123145E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8154186E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8154186E-03 :DEN : DENSITY INTEGRAL = -29861.83552571 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92202 -0.92202 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31437 -0.31437 :VZERO:v0,v0c,v0x -1.81637 -0.92202 -0.89435 v5,v5c,v5x -1.81637 -0.92202 -0.89435 :VZERY:v0,v0c,v0x -1.23944 -0.31437 -0.92507 v5,v5c,v5x -1.23944 -0.31437 -0.92507 :VZERX:v0,v0c,v0x -1.85405 -0.95663 -0.89742 v5,v5c,v5x -1.85405 -0.95663 -0.89742 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5259 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 186 LOCAL ORBITAL :E1_0001: E( 1)= -1.7881 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 181 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6848 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 184 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3679 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 197 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6019 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 191 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6032 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 193 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4702623 -3.4699404 -3.4696442 -3.4693392 -1.7495469 :EIG00006: -1.7492190 -1.7447706 -1.7444573 -1.7347533 -1.7346893 :EIG00011: -1.7317938 -1.7300396 -1.7180506 -1.7154148 -1.7153463 :EIG00016: -1.7126900 -1.6528011 -1.6466485 -1.6451268 -1.6420786 :EIG00021: -0.7231417 -0.6788886 -0.6739829 -0.6598765 -0.6570656 :EIG00026: -0.6527397 -0.6376769 -0.6346010 -0.6218201 -0.6180060 :EIG00031: -0.6049264 -0.6032923 -0.4587126 -0.4570749 -0.4541044 :EIG00036: -0.4507849 -0.4393082 -0.4323042 -0.4302522 -0.4278366 :EIG00041: -0.4253160 -0.3980151 -0.3787917 -0.3766730 0.2629315 :EIG00046: 0.2637642 0.2751139 0.2881885 0.3223080 0.3241614 :EIG00051: 0.3266955 0.3513559 0.3530867 0.3568433 0.3613369 :EIG00056: 0.3640294 0.3747904 0.3795531 0.3855128 0.3903823 :EIG00061: 0.3951521 0.3982231 0.4060061 0.4256445 0.4461928 :EIG00066: 0.4505641 0.4536726 0.4666643 0.4716113 0.4741975 :EIG00071: 0.4911184 0.5031212 0.5074605 0.5101741 0.5156849 :EIG00076: 0.5200400 0.5319512 0.5422163 0.5468478 0.5504474 :EIG00081: 0.7718020 0.7751773 0.7808990 0.7974988 0.8554226 :EIG00086: 0.8654244 0.8792454 0.8837359 0.8908102 0.8921306 :EIG00091: 0.8951213 0.8957986 0.9010650 0.9025376 0.9045369 :EIG00096: 0.9104166 0.9122403 0.9149761 0.9173070 0.9201187 :EIG00101: 0.9203170 0.9223601 0.9235309 0.9253853 0.9258825 :EIG00106: 0.9292189 0.9315927 0.9317590 0.9335031 0.9347061 :EIG00111: 0.9352122 0.9364428 0.9377221 0.9406530 0.9414424 :EIG00116: 0.9424135 0.9439947 0.9462712 0.9485563 0.9561337 :EIG00121: 0.9572406 0.9703482 0.9786656 0.9803180 0.9874250 :EIG00126: 0.9972061 0.9979898 1.0030770 1.0153095 1.0240077 :EIG00131: 1.0615347 1.0707186 1.0828774 1.0842134 1.0886657 :EIG00136: 1.0958514 1.1120395 1.1206126 1.1396251 1.1681763 :EIG00141: 1.1740207 1.1855791 1.1870499 1.1899678 1.1983339 :EIG00146: 1.2022436 1.2133192 1.2177334 1.2201812 1.3605540 :EIG00151: 1.4330438 1.4345934 1.4929368 1.5251248 1.5647451 :EIG00156: 1.6579051 1.6631642 1.6922925 1.6976852 1.6987982 :EIG00161: 1.7074549 1.7125637 1.7272027 1.7559364 1.7775909 :EIG00166: 1.7823964 1.7872402 1.7910103 1.8018209 1.8268664 :EIG00171: 1.8410549 1.8625216 1.8735453 1.8864614 1.9159054 :EIG00176: 1.9335911 1.9501059 1.9566626 1.9665851 1.9916073 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541249 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9455 1.4789 0.0375 1.9805 1.9821 1.9830 0.2446 0.2738 0.4880 0.2884 0.1840 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4387 5.7788 -1.7150 0.0502 -0.5981 0.0056 -0.5886 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: 0.0853 0.3570 0.1667 0.3701 1.4287 0.6203 0.0319 0.3988 QXX QXY QYY QZZ UP TO R :VZZ001: -1.64886 1.89418 -1.27037 2.91923 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691916 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2206 0.3683 0.1682 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6390 4.9431 -0.4499 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4497 0.2775 0.4549 0.3541 0.4339 0.1634 0.4651 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49804 -9.60879 1.70591 1.79213 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732547 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0049 0.0171 0.0041 1.3394 1.3297 1.3359 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6235 0.0427 -0.8104 0.0065 -1.2711 0.0018 -1.5267 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: 0.0141 0.3962 3.9622 0.4087 0.0106 0.6071 0.0023 0.5785 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56681 0.08731 -0.01291 0.57972 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729256 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0038 0.0158 0.0039 1.3360 1.3360 1.3318 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8228 0.0061 -1.2967 0.0017 -1.5555 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: 0.0142 0.3921 3.9641 0.4092 0.0097 0.5927 0.0021 0.5607 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05694 -0.43569 -0.44503 0.38809 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.062674 :SUM : SUM OF EIGENVALUES = -75.086642563 :XSUM : SUM OF EIGENVALUES = -107.161256015 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24233364963 Phidc= 5.37892843106 Eimp-TrlogGimp= 2.32075097561 Tr(Sigma*G)/2-Phidc= -4.13659478143 = 8.74036130426 sum_i Sigma_oo(i)*n(i)/2= 4.43161458288 *n/2= 4.70137779173 :EORB -1.2161365413 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.639169817 Ry :2S 001: 2S -38.327996261 Ry :2PP001: 2P* -31.796373199 Ry :2P 001: 2P -31.372302297 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 20.031954582 4.782033213 -19.452798326 0.000000000 :1S 002: 1S -2844.609372287 Ry :2S 002: 2S -451.594191720 Ry :2PP002: 2P* -425.808453787 Ry :2P 002: 2P -395.443122199 Ry :3S 002: 3S -95.598501644 Ry :3PP002: 3P* -84.732565460 Ry :3P 002: 3P -78.814049815 Ry :3DD002: 3D* -59.792344296 Ry :3D 002: 3D -58.526174105 Ry :4S 002: 4S -18.303616146 Ry :4PP002: 4P* -14.306771363 Ry :4P 002: 4P -13.048958922 Ry :4DD002: 4D* -6.500436805 Ry :4D 002: 4D -6.282299522 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.605589047 10.972930827 24.237412354 0.000000000 :1S 003: 1S -36.453371720 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.513971956 5.640709157 7.623604073 -15.900635797 :1S 004: 1S -36.456154944 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838167 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.610232 0.000000 8473.914967 8571.525199 :RTO002: 2 491.090700 0.000000 537553.492992 538044.583692 :RTO003: 3 14.975100 0.000000 304.059909 319.035009 :RTO004: 4 14.969322 0.000000 304.061565 319.030886 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3653938 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5412486 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902977 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7325468 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292560 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05581 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3117152 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5411265 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6895707 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327160 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293290 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010353 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008899 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002743 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001141 :DIS : CHARGE DISTANCE ( 0.0010353 for atom 1 spin 1) 0.0004856 :BIG check (qbig,qrms,qtot) 0.345D-03 0.443D-03 0.486D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.354547937115645E-009 20 :PLANE: INTERSTITIAL TOTAL 55.60900 DISTAN 0.132D-02 % :CHARG: CLM CHARGE TOTAL 1.27512 DISTAN 0.112D-01 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.254D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 130 :INFO : Bounds 0.110D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 2.542 RED 0.564 PRED 0.564 NEXT 0.983 :INFO : DMIXM and Projections 0.102D+00 0.983D+00 :DIRP : |BROYD|= 0.424D-03 |PRATT|= 0.389D-03 ANGLE= 53.2 DEGREES :DIRB : |BROYD|= 0.153D-02 |PRATT|= 0.123D-02 ANGLE= 32.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3109941 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5411875 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6896699 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327210 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293365 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74264754 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 2.163 -2.150 -0.237 0.000 partial forces :FOR003: 3.ATOM 27.821 -27.058 -6.471 0.000 partial forces :FOR004: 4.ATOM 27.920 -10.735 -19.036 17.375 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.237 0.000 -2.150 partial forces :FCA003: 3.ATOM -6.471 0.000 -27.058 partial forces :FCA004: 4.ATOM -10.735 -19.036 17.375 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 -0.237149514 0.000000000 -2.149889616 partial forces :FGL003: 3.ATOM -6.471070380 0.000000000 -27.057614625 partial forces :FGL004: 4.ATOM -10.735433958 -19.036339665 17.375425903 partial forces ------- LaTiO3.scf0 -------- --------- :ITE153:153. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23807E+00 :EFG001: EFG = -3.35440 *10**21 V / m**2 V20 TOT/SRF= 2.54679 0.06100 V22 TOT/SRF= -0.20590 -0.01102 V22M TOT/SRF= 1.87096 0.02354 V21 TOT/SRF= -0.06293 0.00314 V21M TOT/SRF= -0.22741 -0.01107 -1.67629 1.87096 -0.06293 -3.35440 0.00000 0.00000 1.87096 -1.26449 -0.22741 0.00000 0.39434 0.00000 -0.06293 -0.22741 2.94078 0.00000 0.00000 2.96005 MAIN DIRECTIONS OF THE EFG 1.0000 0.9002 -0.0430 -0.8977 1.0000 -0.0729 -0.0224 0.1116 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.0 :ETA001: ASYMM. ETA = 0.76488 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25893E+00 :EFG002: EFG = -10.87121 *10**21 V / m**2 V20 TOT/SRF= 1.54936 0.00559 V22 TOT/SRF= -2.61454 -0.00707 V22M TOT/SRF= -9.62801 -0.03059 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.50907 -9.62801 0.00000 -10.87121 0.00000 0.00000 -9.62801 1.72002 0.00000 0.00000 9.08217 0.00000 0.00000 0.00000 1.78904 0.00000 0.00000 1.78904 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7647 0.0000 0.7647 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67087 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71707E+00 :EFG003: EFG = 1.40528 *10**21 V / m**2 V20 TOT/SRF= 1.21701 0.64338 V22 TOT/SRF= -0.17060 0.10614 V22M TOT/SRF= 0.16099 0.06230 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.87324 0.16099 0.00000 -0.93721 0.00000 0.00000 0.16099 -0.53204 0.00000 0.00000 -0.46807 0.00000 0.00000 0.00000 1.40528 0.00000 0.00000 1.40528 MAIN DIRECTIONS OF THE EFG 1.0000 0.3974 0.0000 -0.3974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 21.7 :ETA003: ASYMM. ETA = 0.33384 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71710E+00 :EFG004: EFG = -1.50242 *10**21 V / m**2 V20 TOT/SRF= 0.51356 0.15794 V22 TOT/SRF= 0.58003 0.29790 V22M TOT/SRF= -0.36872 0.05888 V21 TOT/SRF= 0.90299 0.55333 V21M TOT/SRF= 0.76279 -0.02857 0.28352 -0.36872 0.90299 1.41484 0.00000 0.00000 -0.36872 -0.87653 0.76279 0.00000 0.08759 0.00000 0.90299 0.76279 0.59301 0.00000 0.00000 -1.50242 MAIN DIRECTIONS OF THE EFG 0.7278 1.0000 0.4993 0.2158 -0.8186 1.0000 1.0000 -0.5512 -0.5792 :ANG004: ANGLE WITH OLD X-AXIS = 56.9 :ETA004: ASYMM. ETA = 0.88340 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 19.109386465 -7.073113473 17.752174990 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 49.191450987 -38.468991150 -30.658368680 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.661094355 -16.505199618 -26.589709124 33.249079566 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1728260E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1728260E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087109E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087109E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9122444E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9122444E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8151989E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8151989E-03 :DEN : DENSITY INTEGRAL = -29861.85691977 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92201 -0.92201 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31437 -0.31437 :VZERO:v0,v0c,v0x -1.81634 -0.92201 -0.89433 v5,v5c,v5x -1.81634 -0.92201 -0.89433 :VZERY:v0,v0c,v0x -1.23943 -0.31437 -0.92506 v5,v5c,v5x -1.23943 -0.31437 -0.92506 :VZERX:v0,v0c,v0x -1.85401 -0.95660 -0.89741 v5,v5c,v5x -1.85401 -0.95660 -0.89741 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5258 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= -1.7881 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 177 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6847 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 182 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3679 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 191 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6019 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 192 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 188 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4702141 -3.4698922 -3.4695960 -3.4692910 -1.7495001 :EIG00006: -1.7491719 -1.7447221 -1.7444091 -1.7347153 -1.7346460 :EIG00011: -1.7317589 -1.7299999 -1.7180088 -1.7153775 -1.7153004 :EIG00016: -1.7126480 -1.6527629 -1.6466093 -1.6450879 -1.6420395 :EIG00021: -0.7231499 -0.6788957 -0.6739843 -0.6598785 -0.6570633 :EIG00026: -0.6527431 -0.6376884 -0.6346124 -0.6218293 -0.6180067 :EIG00031: -0.6049406 -0.6032980 -0.4586908 -0.4570509 -0.4540785 :EIG00036: -0.4507597 -0.4392795 -0.4322759 -0.4302246 -0.4278082 :EIG00041: -0.4252924 -0.3979983 -0.3787701 -0.3766516 0.2629223 :EIG00046: 0.2637547 0.2751023 0.2881922 0.3222967 0.3241619 :EIG00051: 0.3266867 0.3513499 0.3530802 0.3568356 0.3613242 :EIG00056: 0.3640252 0.3747895 0.3795466 0.3855057 0.3903751 :EIG00061: 0.3951495 0.3982134 0.4059986 0.4256462 0.4461910 :EIG00066: 0.4505623 0.4536676 0.4666566 0.4716107 0.4741880 :EIG00071: 0.4911130 0.5031147 0.5074545 0.5101611 0.5156695 :EIG00076: 0.5200263 0.5319402 0.5422037 0.5468398 0.5504378 :EIG00081: 0.7718271 0.7752049 0.7809171 0.7975203 0.8554544 :EIG00086: 0.8654502 0.8792722 0.8837719 0.8908423 0.8921694 :EIG00091: 0.8951652 0.8958418 0.9011087 0.9025719 0.9045875 :EIG00096: 0.9104644 0.9122912 0.9150248 0.9173594 0.9201686 :EIG00101: 0.9203707 0.9224134 0.9235844 0.9254359 0.9259369 :EIG00106: 0.9292722 0.9316457 0.9318108 0.9335515 0.9347611 :EIG00111: 0.9352650 0.9364972 0.9377771 0.9407027 0.9414921 :EIG00116: 0.9424651 0.9440450 0.9463233 0.9485973 0.9561641 :EIG00121: 0.9572763 0.9703816 0.9786897 0.9803414 0.9874552 :EIG00126: 0.9972293 0.9980098 1.0030960 1.0153388 1.0240219 :EIG00131: 1.0615396 1.0707298 1.0828910 1.0842443 1.0886901 :EIG00136: 1.0958640 1.1120539 1.1206317 1.1396437 1.1681936 :EIG00141: 1.1740390 1.1855978 1.1870659 1.1899857 1.1983529 :EIG00146: 1.2022666 1.2133349 1.2177480 1.2201985 1.3605577 :EIG00151: 1.4330441 1.4345990 1.4929380 1.5251262 1.5647468 :EIG00156: 1.6579099 1.6631642 1.6922938 1.6976872 1.6988000 :EIG00161: 1.7074555 1.7125642 1.7272081 1.7559330 1.7775898 :EIG00166: 1.7824031 1.7872463 1.7910060 1.8018268 1.8268756 :EIG00171: 1.8410547 1.8625222 1.8735468 1.8864675 1.9159104 :EIG00176: 1.9335974 1.9500968 1.9566641 1.9665801 1.9916084 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542549 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9456 1.4801 0.0375 1.9805 1.9821 1.9830 0.2449 0.2741 0.4885 0.2885 0.1840 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4386 5.7789 -1.7150 0.0502 -0.5981 0.0056 -0.5887 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: 0.0853 0.3575 0.1667 0.3702 1.4298 0.6205 0.0319 0.3990 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66227 1.88859 -1.26240 2.92467 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691881 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2206 0.3683 0.1681 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6390 4.9431 -0.4499 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4494 0.2775 0.4548 0.3541 0.4338 0.1633 0.4649 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49571 -9.61012 1.70366 1.79205 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732623 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0050 0.0171 0.0041 1.3394 1.3297 1.3359 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6235 0.0427 -0.8104 0.0065 -1.2711 0.0018 -1.5267 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: 0.0141 0.3964 3.9623 0.4085 0.0106 0.6072 0.0023 0.5785 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56697 0.08662 -0.01293 0.57990 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729365 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3361 1.3360 1.3319 0.0030 0.0026 0.0029 0.0041 0.0033 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: 1.6903 -0.6253 0.0398 -0.8228 0.0061 -1.2967 0.0017 -1.5554 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: 0.0142 0.3920 3.9642 0.4094 0.0097 0.5930 0.0021 0.5610 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05657 -0.43657 -0.44455 0.38798 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.069711 :SUM : SUM OF EIGENVALUES = -75.078869679 :XSUM : SUM OF EIGENVALUES = -107.163334766 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24153699839 Phidc= 5.37689521588 Eimp-TrlogGimp= 2.33467425279 Tr(Sigma*G)/2-Phidc= -4.13535821749 = 8.7394990056 sum_i Sigma_oo(i)*n(i)/2= 4.43066400313 *n/2= 4.69913703924 :EORB -1.21577299817 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.639032365 Ry :2S 001: 2S -38.327897973 Ry :2PP001: 2P* -31.796270194 Ry :2P 001: 2P -31.372199603 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 18.752163417 4.829247903 -18.119657764 0.000000000 :1S 002: 1S -2844.609275036 Ry :2S 002: 2S -451.594097900 Ry :2PP002: 2P* -425.808359407 Ry :2P 002: 2P -395.443028019 Ry :3S 002: 3S -95.598411854 Ry :3PP002: 3P* -84.732475388 Ry :3P 002: 3P -78.813960117 Ry :3DD002: 3D* -59.792253926 Ry :3D 002: 3D -58.526083840 Ry :4S 002: 4S -18.303540723 Ry :4PP002: 4P* -14.306696652 Ry :4P 002: 4P -13.048885171 Ry :4DD002: 4D* -6.500365352 Ry :4D 002: 4D -6.282228413 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.636791316 11.094407914 24.216373896 0.000000000 :1S 003: 1S -36.453374930 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.534695694 5.677697099 7.619516586 -15.913568648 :1S 004: 1S -36.456165962 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838162 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.609512 0.000000 8473.914495 8571.524008 :RTO002: 2 491.085565 0.000000 537553.490485 538044.576051 :RTO003: 3 14.975200 0.000000 304.059924 319.035124 :RTO004: 4 14.969242 0.000000 304.061557 319.030798 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3667629 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5425488 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902628 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326234 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293652 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06342 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3109941 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5411875 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6896699 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327210 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293365 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016403 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007827 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002161 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001692 :DIS : CHARGE DISTANCE ( 0.0016403 for atom 1 spin 1) 0.0005955 :BIG check (qbig,qrms,qtot) 0.547D-03 0.584D-03 0.596D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.337351456644072E-009 20 :PLANE: INTERSTITIAL TOTAL 55.60907 DISTAN 0.174D-02 % :CHARG: CLM CHARGE TOTAL 1.27512 DISTAN 0.146D-01 % :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.258D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 131 :INFO : Bounds 0.777D-01 0.200D+00 0.144D+00 0.777D-01 :DIRM : MEMORY 8/8 RESCALE 2.584 RED 1.309 PRED 0.983 NEXT 0.694 :INFO : DMIXM and Projections 0.777D-01 0.694D+00 :DIRP : |BROYD|= 0.205D-02 |PRATT|= 0.397D-03 ANGLE= 37.6 DEGREES :DIRB : |BROYD|= 0.420D-02 |PRATT|= 0.123D-02 ANGLE= 45.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.078 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3077451 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5415437 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6897873 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7328364 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294482 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73624630 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 2.274 -2.244 -0.367 0.000 partial forces :FOR003: 3.ATOM 28.122 -27.375 -6.442 0.000 partial forces :FOR004: 4.ATOM 27.886 -10.828 -18.970 17.336 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.367 0.000 -2.244 partial forces :FCA003: 3.ATOM -6.442 0.000 -27.375 partial forces :FCA004: 4.ATOM -10.828 -18.970 17.336 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 -0.367482774 0.000000000 -2.243865570 partial forces :FGL003: 3.ATOM -6.441994784 0.000000000 -27.374583236 partial forces :FGL004: 4.ATOM -10.827502519 -18.970192538 17.335510918 partial forces ------- LaTiO3.scf0 -------- --------- :ITE154:154. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23809E+00 :EFG001: EFG = -3.35091 *10**21 V / m**2 V20 TOT/SRF= 2.54870 0.06102 V22 TOT/SRF= -0.21403 -0.01119 V22M TOT/SRF= 1.86575 0.02344 V21 TOT/SRF= -0.06842 0.00304 V21M TOT/SRF= -0.21934 -0.01096 -1.68552 1.86575 -0.06842 -3.35091 0.00000 0.00000 1.86575 -1.25746 -0.21934 0.00000 0.38936 0.00000 -0.06842 -0.21934 2.94298 0.00000 0.00000 2.96154 MAIN DIRECTIONS OF THE EFG 1.0000 0.8956 -0.0433 -0.8934 1.0000 -0.0711 -0.0203 0.1099 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 41.9 :ETA001: ASYMM. ETA = 0.76761 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25885E+00 :EFG002: EFG = -10.87562 *10**21 V / m**2 V20 TOT/SRF= 1.55066 0.00558 V22 TOT/SRF= -2.61599 -0.00707 V22M TOT/SRF= -9.63140 -0.03059 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.51127 -9.63140 0.00000 -10.87562 0.00000 0.00000 -9.63140 1.72071 0.00000 0.00000 9.08507 0.00000 0.00000 0.00000 1.79055 0.00000 0.00000 1.79055 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7646 0.0000 0.7646 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67072 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71702E+00 :EFG003: EFG = 1.41236 *10**21 V / m**2 V20 TOT/SRF= 1.22314 0.64334 V22 TOT/SRF= -0.16904 0.10617 V22M TOT/SRF= 0.16026 0.06228 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.87522 0.16026 0.00000 -0.93911 0.00000 0.00000 0.16026 -0.53714 0.00000 0.00000 -0.47324 0.00000 0.00000 0.00000 1.41236 0.00000 0.00000 1.41236 MAIN DIRECTIONS OF THE EFG 1.0000 0.3987 0.0000 -0.3987 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 21.7 :ETA003: ASYMM. ETA = 0.32985 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71707E+00 :EFG004: EFG = -1.50609 *10**21 V / m**2 V20 TOT/SRF= 0.51532 0.15785 V22 TOT/SRF= 0.58216 0.29782 V22M TOT/SRF= -0.36905 0.05888 V21 TOT/SRF= 0.90902 0.55321 V21M TOT/SRF= 0.76262 -0.02856 0.28464 -0.36905 0.90902 1.42187 0.00000 0.00000 -0.36905 -0.87968 0.76262 0.00000 0.08422 0.00000 0.90902 0.76262 0.59504 0.00000 0.00000 -1.50609 MAIN DIRECTIONS OF THE EFG 0.7298 1.0000 0.5002 0.2143 -0.8210 1.0000 1.0000 -0.5538 -0.5794 :ANG004: ANGLE WITH OLD X-AXIS = 56.9 :ETA004: ASYMM. ETA = 0.88816 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 18.942664568 -8.682198168 16.835794484 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 49.338157418 -38.698440251 -30.605301820 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.456790358 -16.499086568 -26.338837361 33.171758749 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1728297E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1728297E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086818E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086818E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9109747E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9109747E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8142812E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8142812E-03 :DEN : DENSITY INTEGRAL = -29861.89222225 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92193 -0.92193 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31425 -0.31425 :VZERO:v0,v0c,v0x -1.81623 -0.92193 -0.89430 v5,v5c,v5x -1.81623 -0.92193 -0.89430 :VZERY:v0,v0c,v0x -1.23929 -0.31425 -0.92504 v5,v5c,v5x -1.23929 -0.31425 -0.92504 :VZERX:v0,v0c,v0x -1.85390 -0.95653 -0.89737 v5,v5c,v5x -1.85390 -0.95653 -0.89737 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5256 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 182 LOCAL ORBITAL :E1_0001: E( 1)= -1.7879 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 178 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6847 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 187 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3679 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 194 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6020 E(BOTTOM)= -1.531 E(TOP)= 0.327 1 2 201 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6032 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 194 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4699686 -3.4696467 -3.4693505 -3.4690454 -1.7492780 :EIG00006: -1.7489498 -1.7444985 -1.7441846 -1.7344794 -1.7344290 :EIG00011: -1.7315111 -1.7297633 -1.7177965 -1.7151506 -1.7150972 :EIG00016: -1.7124311 -1.6527931 -1.6466328 -1.6451180 -1.6420693 :EIG00021: -0.7231588 -0.6789026 -0.6739956 -0.6598897 -0.6570800 :EIG00026: -0.6527543 -0.6376905 -0.6346164 -0.6218306 -0.6180153 :EIG00031: -0.6049345 -0.6033033 -0.4587238 -0.4570874 -0.4541174 :EIG00036: -0.4507991 -0.4393166 -0.4323114 -0.4302590 -0.4278464 :EIG00041: -0.4253283 -0.3980256 -0.3787966 -0.3766779 0.2629282 :EIG00046: 0.2637535 0.2751206 0.2881942 0.3223469 0.3241887 :EIG00051: 0.3267322 0.3513427 0.3530742 0.3568380 0.3613248 :EIG00056: 0.3640213 0.3747872 0.3795489 0.3855074 0.3903701 :EIG00061: 0.3951414 0.3982169 0.4059904 0.4256395 0.4461809 :EIG00066: 0.4505572 0.4536546 0.4666442 0.4715889 0.4741757 :EIG00071: 0.4910965 0.5031008 0.5074402 0.5101613 0.5156763 :EIG00076: 0.5200267 0.5319340 0.5422008 0.5468321 0.5504368 :EIG00081: 0.7719385 0.7753156 0.7810581 0.7976699 0.8555614 :EIG00086: 0.8655686 0.8793374 0.8838710 0.8908391 0.8922545 :EIG00091: 0.8952245 0.8959027 0.9011242 0.9026321 0.9045912 :EIG00096: 0.9104707 0.9123132 0.9150268 0.9173623 0.9201711 :EIG00101: 0.9203728 0.9224176 0.9235932 0.9254797 0.9259496 :EIG00106: 0.9292853 0.9316569 0.9318185 0.9335995 0.9347700 :EIG00111: 0.9352820 0.9365338 0.9377868 0.9407179 0.9415059 :EIG00116: 0.9424839 0.9440554 0.9463448 0.9486738 0.9562490 :EIG00121: 0.9572911 0.9704269 0.9787832 0.9804551 0.9875746 :EIG00126: 0.9972876 0.9980175 1.0031215 1.0154195 1.0239879 :EIG00131: 1.0615123 1.0706914 1.0828494 1.0843562 1.0886923 :EIG00136: 1.0958501 1.1120668 1.1206549 1.1396585 1.1681563 :EIG00141: 1.1739923 1.1857326 1.1870578 1.1901440 1.1984040 :EIG00146: 1.2023255 1.2133120 1.2177263 1.2201662 1.3605407 :EIG00151: 1.4330106 1.4345754 1.4929091 1.5250999 1.5647229 :EIG00156: 1.6578774 1.6631420 1.6922881 1.6976809 1.6987900 :EIG00161: 1.7074444 1.7125538 1.7271767 1.7559290 1.7776010 :EIG00166: 1.7823837 1.7872515 1.7909926 1.8018390 1.8268736 :EIG00171: 1.8410676 1.8625067 1.8735297 1.8864532 1.9159084 :EIG00176: 1.9335891 1.9500738 1.9566521 1.9665502 1.9916084 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541817 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4793 0.0375 1.9805 1.9821 1.9830 0.2448 0.2740 0.4883 0.2884 0.1839 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4384 5.7789 -1.7147 0.0502 -0.5981 0.0056 -0.5887 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: 0.0852 0.3577 0.1667 0.3701 1.4291 0.6206 0.0319 0.3990 QXX QXY QYY QZZ UP TO R :VZZ001: -1.65809 1.88911 -1.26339 2.92148 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691873 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3683 0.1681 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6390 4.9430 -0.4499 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4494 0.2775 0.4548 0.3541 0.4337 0.1633 0.4649 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49402 -9.61077 1.70362 1.79039 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732656 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0050 0.0171 0.0041 1.3394 1.3296 1.3359 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6235 0.0427 -0.8104 0.0065 -1.2710 0.0018 -1.5266 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: 0.0141 0.3964 3.9623 0.4084 0.0106 0.6072 0.0023 0.5785 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56554 0.08679 -0.01022 0.57576 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729350 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3361 1.3360 1.3319 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8229 0.0061 -1.2966 0.0017 -1.5553 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: 0.0142 0.3922 3.9642 0.4094 0.0097 0.5930 0.0021 0.5611 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05546 -0.43679 -0.44204 0.38658 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.067670 :SUM : SUM OF EIGENVALUES = -75.074006363 :XSUM : SUM OF EIGENVALUES = -107.156207145 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24153699839 Phidc= 5.37689521588 Eimp-TrlogGimp= 2.33467425279 Tr(Sigma*G)/2-Phidc= -4.13535821749 = 8.7394990056 sum_i Sigma_oo(i)*n(i)/2= 4.43066400313 *n/2= 4.69913703924 :EORB -1.21577299817 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638610047 Ry :2S 001: 2S -38.327519662 Ry :2PP001: 2P* -31.795886272 Ry :2P 001: 2P -31.371816088 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 18.426598626 6.225337756 -17.343145815 0.000000000 :1S 002: 1S -2844.609178704 Ry :2S 002: 2S -451.594002492 Ry :2PP002: 2P* -425.808263632 Ry :2P 002: 2P -395.442932367 Ry :3S 002: 3S -95.598326457 Ry :3PP002: 3P* -84.732389328 Ry :3P 002: 3P -78.813875060 Ry :3DD002: 3D* -59.792166643 Ry :3D 002: 3D -58.525996838 Ry :4S 002: 4S -18.303497461 Ry :4PP002: 4P* -14.306655659 Ry :4P 002: 4P -13.048847194 Ry :4DD002: 4D* -6.500333517 Ry :4D 002: 4D -6.282197574 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.670258077 11.209779860 24.200072343 0.000000000 :1S 003: 1S -36.453351471 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.548392523 5.691181596 7.593260898 -15.937242740 :1S 004: 1S -36.456134200 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838153 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.607344 0.000000 8473.913847 8571.521191 :RTO002: 2 491.081229 0.000000 537553.483488 538044.564718 :RTO003: 3 14.975267 0.000000 304.059904 319.035171 :RTO004: 4 14.968971 0.000000 304.061537 319.030508 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3675211 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5418172 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902549 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326564 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293495 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06123 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3077451 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5415437 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6897873 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7328364 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294482 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006318 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007146 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002302 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001370 :DIS : CHARGE DISTANCE ( 0.0007146 for atom 2 spin 1) 0.0003701 :BIG check (qbig,qrms,qtot) 0.238D-03 0.316D-03 0.370D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 8.293765345477047E-010 20 :PLANE: INTERSTITIAL TOTAL 55.60407 DISTAN 0.104D-02 % :CHARG: CLM CHARGE TOTAL 1.27512 DISTAN 0.908D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.262D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 132 :INFO : Bounds 0.126D+00 0.200D+00 0.163D+00 0.126D+00 :DIRM : MEMORY 8/8 RESCALE 2.616 RED 0.617 PRED 0.694 NEXT 0.612 :INFO : DMIXM and Projections 0.126D+00 0.612D+00 :DIRP : |BROYD|= 0.255D-02 |PRATT|= 0.388D-03 ANGLE= 48.9 DEGREES :DIRB : |BROYD|= 0.699D-02 |PRATT|= 0.124D-02 ANGLE= 45.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.126 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3044794 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5419609 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899216 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7329515 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7295231 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73779808 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 2.509 -2.457 -0.507 0.000 partial forces :FOR003: 3.ATOM 28.225 -27.489 -6.405 0.000 partial forces :FOR004: 4.ATOM 27.663 -10.808 -18.746 17.235 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.507 0.000 -2.457 partial forces :FCA003: 3.ATOM -6.405 0.000 -27.489 partial forces :FCA004: 4.ATOM -10.808 -18.746 17.235 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 -0.507351331 0.000000000 -2.456860412 partial forces :FGL003: 3.ATOM -6.405229477 0.000000000 -27.488660391 partial forces :FGL004: 4.ATOM -10.807904972 -18.745576463 17.234516009 partial forces ------- LaTiO3.scf0 -------- --------- :ITE155:155. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23810E+00 :EFG001: EFG = -3.34087 *10**21 V / m**2 V20 TOT/SRF= 2.54380 0.06101 V22 TOT/SRF= -0.21685 -0.01131 V22M TOT/SRF= 1.85838 0.02332 V21 TOT/SRF= -0.07452 0.00289 V21M TOT/SRF= -0.21520 -0.01089 -1.68552 1.85838 -0.07452 -3.34087 0.00000 0.00000 1.85838 -1.25182 -0.21520 0.00000 0.38501 0.00000 -0.07452 -0.21520 2.93733 0.00000 0.00000 2.95586 MAIN DIRECTIONS OF THE EFG 1.0000 0.8936 -0.0444 -0.8915 1.0000 -0.0707 -0.0187 0.1104 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 41.8 :ETA001: ASYMM. ETA = 0.76952 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25879E+00 :EFG002: EFG = -10.87824 *10**21 V / m**2 V20 TOT/SRF= 1.55087 0.00560 V22 TOT/SRF= -2.61029 -0.00715 V22M TOT/SRF= -9.63553 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.50568 -9.63553 0.00000 -10.87824 0.00000 0.00000 -9.63553 1.71489 0.00000 0.00000 9.08744 0.00000 0.00000 0.00000 1.79079 0.00000 0.00000 1.79079 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7651 0.0000 0.7651 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67076 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71699E+00 :EFG003: EFG = 1.42301 *10**21 V / m**2 V20 TOT/SRF= 1.23237 0.64329 V22 TOT/SRF= -0.16166 0.10622 V22M TOT/SRF= 0.15819 0.06224 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.87317 0.15819 0.00000 -0.93769 0.00000 0.00000 0.15819 -0.54985 0.00000 0.00000 -0.48533 0.00000 0.00000 0.00000 1.42301 0.00000 0.00000 1.42301 MAIN DIRECTIONS OF THE EFG 1.0000 0.4079 0.0000 -0.4079 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.2 :ETA003: ASYMM. ETA = 0.31789 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71704E+00 :EFG004: EFG = -1.50916 *10**21 V / m**2 V20 TOT/SRF= 0.51536 0.15795 V22 TOT/SRF= 0.58553 0.29772 V22M TOT/SRF= -0.36890 0.05892 V21 TOT/SRF= 0.91577 0.55310 V21M TOT/SRF= 0.76137 -0.02854 0.28799 -0.36890 0.91577 1.42888 0.00000 0.00000 -0.36890 -0.88307 0.76137 0.00000 0.08028 0.00000 0.91577 0.76137 0.59508 0.00000 0.00000 -1.50916 MAIN DIRECTIONS OF THE EFG 0.7341 1.0000 0.5007 0.2122 -0.8248 1.0000 1.0000 -0.5591 -0.5797 :ANG004: ANGLE WITH OLD X-AXIS = 56.7 :ETA004: ASYMM. ETA = 0.89361 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 14.165178753 -6.707925080 12.476218587 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 49.989371820 -39.665166000 -30.423870581 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.497125474 -16.812161667 -26.285650109 33.111995483 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1728739E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1728739E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086767E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086767E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9098381E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9098381E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8134151E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8134151E-03 :DEN : DENSITY INTEGRAL = -29861.90356513 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92186 -0.92186 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31415 -0.31415 :VZERO:v0,v0c,v0x -1.81611 -0.92186 -0.89425 v5,v5c,v5x -1.81611 -0.92186 -0.89425 :VZERY:v0,v0c,v0x -1.23918 -0.31415 -0.92502 v5,v5c,v5x -1.23918 -0.31415 -0.92502 :VZERX:v0,v0c,v0x -1.85377 -0.95646 -0.89732 v5,v5c,v5x -1.85377 -0.95646 -0.89732 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5253 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 183 LOCAL ORBITAL :E1_0001: E( 1)= -1.7876 E(BOTTOM)= -2.230 E(TOP)= -1.345 1 2 178 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6848 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 188 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3679 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 198 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 103 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6019 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 194 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 194 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4696579 -3.4693358 -3.4690396 -3.4687345 -1.7489998 :EIG00006: -1.7486713 -1.7442167 -1.7439020 -1.7341801 -1.7341475 :EIG00011: -1.7311999 -1.7294613 -1.7175265 -1.7148665 -1.7148352 :EIG00016: -1.7121557 -1.6528275 -1.6466588 -1.6451529 -1.6421038 :EIG00021: -0.7231744 -0.6789074 -0.6739988 -0.6598951 -0.6570804 :EIG00026: -0.6527605 -0.6377010 -0.6346229 -0.6218328 -0.6180088 :EIG00031: -0.6049350 -0.6032978 -0.4587604 -0.4571248 -0.4541544 :EIG00036: -0.4508410 -0.4393565 -0.4323395 -0.4302897 -0.4278743 :EIG00041: -0.4253606 -0.3980607 -0.3788225 -0.3767050 0.2629371 :EIG00046: 0.2637511 0.2751357 0.2882175 0.3223961 0.3242295 :EIG00051: 0.3267791 0.3513405 0.3530721 0.3568406 0.3613182 :EIG00056: 0.3640237 0.3747949 0.3795591 0.3855079 0.3903701 :EIG00061: 0.3951432 0.3982184 0.4059859 0.4256534 0.4461852 :EIG00066: 0.4505685 0.4536495 0.4666361 0.4715817 0.4741630 :EIG00071: 0.4910883 0.5030917 0.5074331 0.5101545 0.5156721 :EIG00076: 0.5200184 0.5319239 0.5421908 0.5468285 0.5504385 :EIG00081: 0.7720851 0.7754717 0.7812339 0.7978553 0.8557036 :EIG00086: 0.8657071 0.8794201 0.8839956 0.8908167 0.8923519 :EIG00091: 0.8952815 0.8959539 0.9011190 0.9026912 0.9045594 :EIG00096: 0.9104483 0.9123101 0.9149847 0.9173177 0.9201305 :EIG00101: 0.9203300 0.9223836 0.9235692 0.9255089 0.9259203 :EIG00106: 0.9292647 0.9316321 0.9317885 0.9336256 0.9347392 :EIG00111: 0.9352600 0.9365480 0.9377548 0.9407035 0.9414862 :EIG00116: 0.9424654 0.9440175 0.9463323 0.9487394 0.9563387 :EIG00121: 0.9572881 0.9704686 0.9788952 0.9806016 0.9877308 :EIG00126: 0.9973651 0.9980307 1.0031693 1.0155275 1.0239598 :EIG00131: 1.0614900 1.0706615 1.0828204 1.0845053 1.0887152 :EIG00136: 1.0958430 1.1120980 1.1206945 1.1396949 1.1681290 :EIG00141: 1.1739577 1.1858921 1.1870705 1.1903360 1.1984710 :EIG00146: 1.2024133 1.2132980 1.2177133 1.2201463 1.3605269 :EIG00151: 1.4329796 1.4345562 1.4928880 1.5250842 1.5647063 :EIG00156: 1.6578559 1.6631137 1.6922872 1.6976853 1.6987899 :EIG00161: 1.7074427 1.7125497 1.7271519 1.7559357 1.7776228 :EIG00166: 1.7823757 1.7872704 1.7909842 1.8018694 1.8268860 :EIG00171: 1.8410872 1.8625026 1.8735235 1.8864552 1.9159131 :EIG00176: 1.9335883 1.9500575 1.9566470 1.9665270 1.9916159 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.540855 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4784 0.0375 1.9805 1.9821 1.9830 0.2447 0.2738 0.4880 0.2882 0.1838 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4381 5.7788 -1.7145 0.0502 -0.5981 0.0056 -0.5887 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: 0.0852 0.3576 0.1667 0.3703 1.4282 0.6207 0.0319 0.3990 QXX QXY QYY QZZ UP TO R :VZZ001: -1.65158 1.88954 -1.26469 2.91627 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.692064 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2206 0.3684 0.1682 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6391 4.9431 -0.4500 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4494 0.2775 0.4548 0.3542 0.4337 0.1634 0.4648 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49250 -9.61207 1.70204 1.79046 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732633 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0050 0.0171 0.0041 1.3394 1.3296 1.3360 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6909 -0.6235 0.0427 -0.8105 0.0065 -1.2710 0.0018 -1.5265 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: 0.0141 0.3964 3.9623 0.4084 0.0106 0.6073 0.0023 0.5786 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56423 0.08703 -0.00642 0.57064 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729400 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3361 1.3360 1.3319 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8229 0.0061 -1.2966 0.0017 -1.5551 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: 0.0142 0.3921 3.9642 0.4094 0.0097 0.5931 0.0021 0.5612 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05450 -0.43712 -0.43916 0.38466 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.065081 :SUM : SUM OF EIGENVALUES = -75.067162544 :XSUM : SUM OF EIGENVALUES = -107.146176464 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24153699839 Phidc= 5.37689521588 Eimp-TrlogGimp= 2.33467425279 Tr(Sigma*G)/2-Phidc= -4.13535821749 = 8.7394990056 sum_i Sigma_oo(i)*n(i)/2= 4.43066400313 *n/2= 4.69913703924 :EORB -1.21577299817 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638098518 Ry :2S 001: 2S -38.327054248 Ry :2PP001: 2P* -31.795414426 Ry :2P 001: 2P -31.371344664 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 14.058538145 4.307528254 -13.382365080 0.000000000 :1S 002: 1S -2844.609332463 Ry :2S 002: 2S -451.594140969 Ry :2PP002: 2P* -425.808405734 Ry :2P 002: 2P -395.443073151 Ry :3S 002: 3S -95.598426128 Ry :3PP002: 3P* -84.732490758 Ry :3P 002: 3P -78.813974678 Ry :3DD002: 3D* -59.792271697 Ry :3D 002: 3D -58.526101216 Ry :4S 002: 4S -18.303560933 Ry :4PP002: 4P* -14.306717372 Ry :4P 002: 4P -13.048906525 Ry :4DD002: 4D* -6.500388619 Ry :4D 002: 4D -6.282251966 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.736464919 11.522972858 24.125912478 0.000000000 :1S 003: 1S -36.453319220 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.675313943 5.792769197 7.649778668 -16.021612347 :1S 004: 1S -36.456116824 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838155 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.604364 0.000000 8473.913346 8571.517710 :RTO002: 2 491.089419 0.000000 537553.494405 538044.583825 :RTO003: 3 14.974830 0.000000 304.059962 319.034792 :RTO004: 4 14.968833 0.000000 304.061551 319.030384 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3679921 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5408552 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6904457 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326326 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294002 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05893 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3044794 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5419609 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899216 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7329515 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7295231 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009782 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005714 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002886 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001647 :DIS : CHARGE DISTANCE ( 0.0009782 for atom 1 spin 1) 0.0004335 :BIG check (qbig,qrms,qtot) 0.326D-03 0.377D-03 0.434D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.071139525831885E-009 20 :PLANE: INTERSTITIAL TOTAL 55.60169 DISTAN 0.118D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.101D-01 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.265D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 133 :INFO : Bounds 0.113D+00 0.200D+00 0.220D+00 0.113D+00 :DIRM : MEMORY 8/8 RESCALE 2.651 RED 1.112 PRED 0.612 NEXT 0.455 :INFO : DMIXM and Projections 0.113D+00 0.455D+00 :DIRP : |BROYD|= 0.115D-02 |PRATT|= 0.402D-03 ANGLE= 45.0 DEGREES :DIRB : |BROYD|= 0.331D-02 |PRATT|= 0.124D-02 ANGLE= 41.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.113 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3048059 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5418680 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901253 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7328865 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294594 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73988172 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 2.566 -2.400 -0.906 0.000 partial forces :FOR003: 3.ATOM 28.838 -28.142 -6.298 0.000 partial forces :FOR004: 4.ATOM 27.583 -11.019 -18.636 17.090 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.906 0.000 -2.400 partial forces :FCA003: 3.ATOM -6.298 0.000 -28.142 partial forces :FCA004: 4.ATOM -11.019 -18.636 17.090 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 -0.906146493 0.000000000 -2.400396826 partial forces :FGL003: 3.ATOM -6.297958103 0.000000000 -28.142193142 partial forces :FGL004: 4.ATOM -11.019392470 -18.635871441 17.090383136 partial forces ------- LaTiO3.scf0 -------- --------- :ITE156:156. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23806E+00 :EFG001: EFG = -3.33425 *10**21 V / m**2 V20 TOT/SRF= 2.53314 0.06084 V22 TOT/SRF= -0.20727 -0.01112 V22M TOT/SRF= 1.85873 0.02337 V21 TOT/SRF= -0.07056 0.00293 V21M TOT/SRF= -0.22341 -0.01106 -1.66978 1.85873 -0.07056 -3.33425 0.00000 0.00000 1.85873 -1.25524 -0.22341 0.00000 0.38977 0.00000 -0.07056 -0.22341 2.92501 0.00000 0.00000 2.94447 MAIN DIRECTIONS OF THE EFG 1.0000 0.8986 -0.0447 -0.8963 1.0000 -0.0730 -0.0207 0.1131 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.0 :ETA001: ASYMM. ETA = 0.76620 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25884E+00 :EFG002: EFG = -10.87556 *10**21 V / m**2 V20 TOT/SRF= 1.55185 0.00561 V22 TOT/SRF= -2.60374 -0.00723 V22M TOT/SRF= -9.63396 -0.03062 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49970 -9.63396 0.00000 -10.87556 0.00000 0.00000 -9.63396 1.70778 0.00000 0.00000 9.08365 0.00000 0.00000 0.00000 1.79192 0.00000 0.00000 1.79192 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7656 0.0000 0.7656 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67047 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71700E+00 :EFG003: EFG = 1.41763 *10**21 V / m**2 V20 TOT/SRF= 1.22771 0.64325 V22 TOT/SRF= -0.15860 0.10619 V22M TOT/SRF= 0.15776 0.06222 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86742 0.15776 0.00000 -0.93252 0.00000 0.00000 0.15776 -0.55022 0.00000 0.00000 -0.48512 0.00000 0.00000 0.00000 1.41763 0.00000 0.00000 1.41763 MAIN DIRECTIONS OF THE EFG 1.0000 0.4127 0.0000 -0.4127 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.4 :ETA003: ASYMM. ETA = 0.31560 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71701E+00 :EFG004: EFG = -1.50509 *10**21 V / m**2 V20 TOT/SRF= 0.51284 0.15816 V22 TOT/SRF= 0.58412 0.29770 V22M TOT/SRF= -0.36826 0.05894 V21 TOT/SRF= 0.91005 0.55316 V21M TOT/SRF= 0.76086 -0.02855 0.28803 -0.36826 0.91005 1.42182 0.00000 0.00000 -0.36826 -0.88021 0.76086 0.00000 0.08327 0.00000 0.91005 0.76086 0.59218 0.00000 0.00000 -1.50509 MAIN DIRECTIONS OF THE EFG 0.7334 1.0000 0.4995 0.2132 -0.8229 1.0000 1.0000 -0.5580 -0.5795 :ANG004: ANGLE WITH OLD X-AXIS = 56.7 :ETA004: ASYMM. ETA = 0.88935 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.446710155 -5.006434862 9.168934673 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.530013844 -40.310172943 -30.469201767 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.488453383 -17.048844497 -26.222330486 33.029164029 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1728809E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1728809E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086712E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086712E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9108736E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9108736E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8140706E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8140706E-03 :DEN : DENSITY INTEGRAL = -29861.91556498 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92189 -0.92189 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31423 -0.31423 :VZERO:v0,v0c,v0x -1.81613 -0.92189 -0.89424 v5,v5c,v5x -1.81613 -0.92189 -0.89424 :VZERY:v0,v0c,v0x -1.23925 -0.31423 -0.92502 v5,v5c,v5x -1.23925 -0.31423 -0.92502 :VZERX:v0,v0c,v0x -1.85375 -0.95643 -0.89732 v5,v5c,v5x -1.85375 -0.95643 -0.89732 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5254 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 175 LOCAL ORBITAL :E1_0001: E( 1)= -1.7877 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 176 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6847 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 184 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 192 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6020 E(BOTTOM)= -1.531 E(TOP)= 0.327 1 2 200 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 192 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4697636 -3.4694415 -3.4691453 -3.4688402 -1.7490775 :EIG00006: -1.7487488 -1.7442927 -1.7439791 -1.7342916 -1.7342423 :EIG00011: -1.7313213 -1.7295708 -1.7176369 -1.7149881 -1.7149363 :EIG00016: -1.7122686 -1.6527280 -1.6465634 -1.6450519 -1.6420026 :EIG00021: -0.7231888 -0.6789260 -0.6740043 -0.6599018 -0.6570784 :EIG00026: -0.6527700 -0.6377267 -0.6346503 -0.6218576 -0.6180192 :EIG00031: -0.6049739 -0.6033203 -0.4586937 -0.4570543 -0.4540774 :EIG00036: -0.4507660 -0.4392720 -0.4322583 -0.4302104 -0.4277918 :EIG00041: -0.4252914 -0.3980116 -0.3787612 -0.3766440 0.2629090 :EIG00046: 0.2637259 0.2750963 0.2882070 0.3223404 0.3241999 :EIG00051: 0.3267283 0.3513241 0.3530554 0.3568176 0.3612842 :EIG00056: 0.3640065 0.3747793 0.3795338 0.3854822 0.3903483 :EIG00061: 0.3951297 0.3981876 0.4059690 0.4256421 0.4461718 :EIG00066: 0.4505539 0.4536339 0.4666162 0.4715767 0.4741409 :EIG00071: 0.4910739 0.5030750 0.5074168 0.5101232 0.5156345 :EIG00076: 0.5199861 0.5318965 0.5421591 0.5468074 0.5504141 :EIG00081: 0.7720362 0.7754308 0.7811604 0.7977777 0.8556724 :EIG00086: 0.8656585 0.8794108 0.8839811 0.8908753 0.8923627 :EIG00091: 0.8953188 0.8959918 0.9011904 0.9027109 0.9046581 :EIG00096: 0.9105380 0.9123935 0.9150782 0.9174195 0.9202277 :EIG00101: 0.9204371 0.9224873 0.9236699 0.9255700 0.9260189 :EIG00106: 0.9293625 0.9317316 0.9318864 0.9336871 0.9348434 :EIG00111: 0.9353525 0.9366267 0.9378584 0.9407916 0.9415734 :EIG00116: 0.9425528 0.9441081 0.9464181 0.9487532 0.9563300 :EIG00121: 0.9573398 0.9704896 0.9788723 0.9805562 0.9876882 :EIG00126: 0.9973609 0.9980530 1.0031791 1.0155070 1.0240019 :EIG00131: 1.0615086 1.0707013 1.0828702 1.0844621 1.0887512 :EIG00136: 1.0958680 1.1121068 1.1207031 1.1397125 1.1681845 :EIG00141: 1.1740214 1.1858326 1.1871003 1.1902559 1.1984595 :EIG00146: 1.2023966 1.2133383 1.2177525 1.2201975 1.3605367 :EIG00151: 1.4329938 1.4345735 1.4929026 1.5250972 1.5647164 :EIG00156: 1.6578732 1.6631196 1.6922826 1.6976821 1.6987878 :EIG00161: 1.7074398 1.7125452 1.7271736 1.7559229 1.7776071 :EIG00166: 1.7823948 1.7872678 1.7909722 1.8018618 1.8268989 :EIG00171: 1.8410677 1.8625009 1.8735255 1.8864674 1.9159118 :EIG00176: 1.9335922 1.9500404 1.9566460 1.9665259 1.9916071 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541014 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9454 1.4788 0.0375 1.9805 1.9820 1.9829 0.2447 0.2739 0.4881 0.2882 0.1838 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4382 5.7787 -1.7146 0.0502 -0.5981 0.0056 -0.5887 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: 0.0852 0.3578 0.1668 0.3702 1.4286 0.6207 0.0319 0.3989 QXX QXY QYY QZZ UP TO R :VZZ001: -1.65449 1.88935 -1.26426 2.91875 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691793 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2206 0.3683 0.1681 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6390 4.9430 -0.4499 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4493 0.2775 0.4548 0.3541 0.4337 0.1633 0.4648 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49195 -9.61268 1.70097 1.79099 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732709 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0051 0.0171 0.0041 1.3394 1.3296 1.3360 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6235 0.0427 -0.8103 0.0065 -1.2710 0.0018 -1.5265 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: 0.0141 0.3964 3.9623 0.4084 0.0106 0.6073 0.0023 0.5786 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56537 0.08688 -0.00799 0.57336 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729496 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0041 0.0158 0.0039 1.3362 1.3360 1.3319 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8228 0.0061 -1.2965 0.0017 -1.5552 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: 0.0142 0.3922 3.9643 0.4094 0.0097 0.5931 0.0021 0.5611 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05538 -0.43698 -0.44082 0.38544 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.066021 :SUM : SUM OF EIGENVALUES = -75.069451686 :XSUM : SUM OF EIGENVALUES = -107.151243809 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24153699839 Phidc= 5.37689521588 Eimp-TrlogGimp= 2.33467425279 Tr(Sigma*G)/2-Phidc= -4.13535821749 = 8.7394990056 sum_i Sigma_oo(i)*n(i)/2= 4.43066400313 *n/2= 4.69913703924 :EORB -1.21577299817 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638243119 Ry :2S 001: 2S -38.327197296 Ry :2PP001: 2P* -31.795557631 Ry :2P 001: 2P -31.371487835 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 10.651083954 2.640061599 -10.318704577 0.000000000 :1S 002: 1S -2844.609202543 Ry :2S 002: 2S -451.594024763 Ry :2PP002: 2P* -425.808287545 Ry :2P 002: 2P -395.442955695 Ry :3S 002: 3S -95.598315264 Ry :3PP002: 3P* -84.732379585 Ry :3P 002: 3P -78.813863658 Ry :3DD002: 3D* -59.792160732 Ry :3D 002: 3D -58.525990311 Ry :4S 002: 4S -18.303444527 Ry :4PP002: 4P* -14.306599972 Ry :4P 002: 4P -13.048788019 Ry :4DD002: 4D* -6.500268677 Ry :4D 002: 4D -6.282131760 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.803098652 11.617502422 24.154497197 0.000000000 :1S 003: 1S -36.453339725 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.658917116 5.850267115 7.629979564 -15.991027936 :1S 004: 1S -36.456141935 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838152 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.604887 0.000000 8473.913425 8571.518312 :RTO002: 2 491.074081 0.000000 537553.494796 538044.568877 :RTO003: 3 14.975037 0.000000 304.059969 319.035007 :RTO004: 4 14.968936 0.000000 304.061502 319.030438 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3675843 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5410138 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901748 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327089 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294965 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05915 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3048059 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5418680 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901253 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7328865 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294594 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007449 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002577 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001513 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001779 :DIS : CHARGE DISTANCE ( 0.0007449 for atom 1 spin 1) 0.0003019 :BIG check (qbig,qrms,qtot) 0.248D-03 0.266D-03 0.302D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.454033871105470E-010 20 :PLANE: INTERSTITIAL TOTAL 55.60267 DISTAN 0.840D-03 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.687D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.268D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 134 :INFO : Bounds 0.165D+00 0.200D+00 0.269D+00 0.165D+00 :DIRM : MEMORY 8/8 RESCALE 2.685 RED 0.686 PRED 0.455 NEXT 0.372 :INFO : DMIXM and Projections 0.165D+00 0.372D+00 :DIRP : |BROYD|= 0.124D-02 |PRATT|= 0.423D-03 ANGLE= 19.8 DEGREES :DIRB : |BROYD|= 0.285D-02 |PRATT|= 0.124D-02 ANGLE= 26.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.165 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3064667 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5416389 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901049 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7328014 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294190 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73911994 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 2.631 -2.366 -1.150 0.000 partial forces :FOR003: 3.ATOM 29.379 -28.693 -6.315 0.000 partial forces :FOR004: 4.ATOM 27.593 -11.199 -18.592 17.038 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.150 0.000 -2.366 partial forces :FCA003: 3.ATOM -6.315 0.000 -28.693 partial forces :FCA004: 4.ATOM -11.199 -18.592 17.038 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.149769904 0.000000000 -2.366373263 partial forces :FGL003: 3.ATOM -6.314704570 0.000000000 -28.692670521 partial forces :FGL004: 4.ATOM -11.198577382 -18.592350922 17.038136093 partial forces ------- LaTiO3.scf0 -------- --------- :ITE157:157. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23804E+00 :EFG001: EFG = -3.34081 *10**21 V / m**2 V20 TOT/SRF= 2.53571 0.06092 V22 TOT/SRF= -0.20423 -0.01107 V22M TOT/SRF= 1.86400 0.02349 V21 TOT/SRF= -0.06737 0.00298 V21M TOT/SRF= -0.22819 -0.01112 -1.66822 1.86400 -0.06737 -3.34081 0.00000 0.00000 1.86400 -1.25976 -0.22819 0.00000 0.39297 0.00000 -0.06737 -0.22819 2.92798 0.00000 0.00000 2.94785 MAIN DIRECTIONS OF THE EFG 1.0000 0.9006 -0.0444 -0.8981 1.0000 -0.0739 -0.0219 0.1139 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.0 :ETA001: ASYMM. ETA = 0.76475 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25888E+00 :EFG002: EFG = -10.87284 *10**21 V / m**2 V20 TOT/SRF= 1.55200 0.00561 V22 TOT/SRF= -2.60082 -0.00723 V22M TOT/SRF= -9.63183 -0.03062 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49686 -9.63183 0.00000 -10.87284 0.00000 0.00000 -9.63183 1.70477 0.00000 0.00000 9.08074 0.00000 0.00000 0.00000 1.79209 0.00000 0.00000 1.79209 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7658 0.0000 0.7658 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67035 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71701E+00 :EFG003: EFG = 1.41310 *10**21 V / m**2 V20 TOT/SRF= 1.22378 0.64327 V22 TOT/SRF= -0.15789 0.10620 V22M TOT/SRF= 0.15774 0.06222 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86444 0.15774 0.00000 -0.92973 0.00000 0.00000 0.15774 -0.54866 0.00000 0.00000 -0.48337 0.00000 0.00000 0.00000 1.41310 0.00000 0.00000 1.41310 MAIN DIRECTIONS OF THE EFG 1.0000 0.4139 0.0000 -0.4139 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.5 :ETA003: ASYMM. ETA = 0.31587 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71702E+00 :EFG004: EFG = -1.50222 *10**21 V / m**2 V20 TOT/SRF= 0.51146 0.15821 V22 TOT/SRF= 0.58302 0.29776 V22M TOT/SRF= -0.36777 0.05893 V21 TOT/SRF= 0.90604 0.55324 V21M TOT/SRF= 0.76047 -0.02858 0.28773 -0.36777 0.90604 1.41705 0.00000 0.00000 -0.36777 -0.87831 0.76047 0.00000 0.08517 0.00000 0.90604 0.76047 0.59058 0.00000 0.00000 -1.50222 MAIN DIRECTIONS OF THE EFG 0.7326 1.0000 0.4987 0.2139 -0.8213 1.0000 1.0000 -0.5569 -0.5793 :ANG004: ANGLE WITH OLD X-AXIS = 56.8 :ETA004: ASYMM. ETA = 0.88660 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.307278925 -4.059857328 9.474046513 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.492480636 -40.188715255 -30.567266265 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.534581889 -17.049455818 -26.293375805 33.035928819 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1728931E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1728931E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086964E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086964E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9118609E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9118609E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8147503E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8147503E-03 :DEN : DENSITY INTEGRAL = -29861.90416828 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92193 -0.92193 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31431 -0.31431 :VZERO:v0,v0c,v0x -1.81619 -0.92193 -0.89426 v5,v5c,v5x -1.81619 -0.92193 -0.89426 :VZERY:v0,v0c,v0x -1.23933 -0.31431 -0.92503 v5,v5c,v5x -1.23933 -0.31431 -0.92503 :VZERX:v0,v0c,v0x -1.85381 -0.95648 -0.89734 v5,v5c,v5x -1.85381 -0.95648 -0.89734 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5255 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 183 LOCAL ORBITAL :E1_0001: E( 1)= -1.7878 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 175 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 189 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 193 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 101 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6020 E(BOTTOM)= -1.531 E(TOP)= 0.327 1 2 197 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 191 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4699228 -3.4696008 -3.4693046 -3.4689995 -1.7492456 :EIG00006: -1.7489171 -1.7444622 -1.7441492 -1.7344471 -1.7343875 :EIG00011: -1.7314815 -1.7297270 -1.7177487 -1.7151073 -1.7150451 :EIG00016: -1.7123828 -1.6526942 -1.6465339 -1.6450178 -1.6419686 :EIG00021: -0.7231687 -0.6789160 -0.6739947 -0.6598906 -0.6570730 :EIG00026: -0.6527587 -0.6377090 -0.6346380 -0.6218469 -0.6180198 :EIG00031: -0.6049620 -0.6033213 -0.4586604 -0.4570208 -0.4540430 :EIG00036: -0.4507311 -0.4392360 -0.4322260 -0.4301777 -0.4277594 :EIG00041: -0.4252608 -0.3979818 -0.3787319 -0.3766143 0.2629093 :EIG00046: 0.2637346 0.2750944 0.2881954 0.3223189 0.3241784 :EIG00051: 0.3267075 0.3513342 0.3530659 0.3568253 0.3612947 :EIG00056: 0.3640122 0.3747813 0.3795376 0.3854943 0.3903548 :EIG00061: 0.3951346 0.3981938 0.4059824 0.4256354 0.4461744 :EIG00066: 0.4505473 0.4536398 0.4666283 0.4715769 0.4741582 :EIG00071: 0.4910836 0.5030880 0.5074264 0.5101374 0.5156461 :EIG00076: 0.5200021 0.5319095 0.5421688 0.5468166 0.5504226 :EIG00081: 0.7719678 0.7753542 0.7810674 0.7976788 0.8555970 :EIG00086: 0.8655938 0.8793763 0.8839174 0.8908904 0.8923138 :EIG00091: 0.8952916 0.8959665 0.9011978 0.9026821 0.9046767 :EIG00096: 0.9105534 0.9123977 0.9150978 0.9174401 0.9202480 :EIG00101: 0.9204589 0.9225064 0.9236854 0.9255566 0.9260333 :EIG00106: 0.9293745 0.9317461 0.9319040 0.9336746 0.9348601 :EIG00111: 0.9353632 0.9366216 0.9378757 0.9408010 0.9415844 :EIG00116: 0.9425621 0.9441236 0.9464248 0.9487228 0.9562896 :EIG00121: 0.9573455 0.9704720 0.9788164 0.9804818 0.9876121 :EIG00126: 0.9973313 0.9980548 1.0031649 1.0154533 1.0240272 :EIG00131: 1.0615286 1.0707310 1.0828991 1.0843907 1.0887533 :EIG00136: 1.0958823 1.1121051 1.1206964 1.1397055 1.1682141 :EIG00141: 1.1740566 1.1857540 1.1871123 1.1901598 1.1984334 :EIG00146: 1.2023602 1.2133617 1.2177761 1.2202262 1.3605524 :EIG00151: 1.4330161 1.4345918 1.4929236 1.5251160 1.5647352 :EIG00156: 1.6578942 1.6631421 1.6922853 1.6976863 1.6987950 :EIG00161: 1.7074455 1.7125526 1.7271926 1.7559244 1.7776032 :EIG00166: 1.7824077 1.7872655 1.7909819 1.8018525 1.8268994 :EIG00171: 1.8410652 1.8625088 1.8735346 1.8864730 1.9159164 :EIG00176: 1.9335998 1.9500525 1.9566549 1.9665427 1.9916091 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541677 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4792 0.0375 1.9805 1.9821 1.9830 0.2448 0.2740 0.4883 0.2883 0.1839 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4383 5.7789 -1.7147 0.0502 -0.5981 0.0056 -0.5887 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: 0.0852 0.3575 0.1667 0.3702 1.4290 0.6207 0.0319 0.3989 QXX QXY QYY QZZ UP TO R :VZZ001: -1.65549 1.88808 -1.26271 2.91820 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691701 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1680 1.7425 1.7390 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9430 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4493 0.2775 0.4548 0.3540 0.4337 0.1633 0.4647 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49200 -9.61259 1.70108 1.79092 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732741 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0051 0.0171 0.0041 1.3394 1.3297 1.3360 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6235 0.0427 -0.8103 0.0065 -1.2710 0.0018 -1.5266 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: 0.0141 0.3964 3.9624 0.4084 0.0106 0.6073 0.0023 0.5786 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56647 0.08675 -0.00982 0.57629 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729438 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3361 1.3360 1.3319 0.0030 0.0026 0.0029 0.0041 0.0033 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: 1.6903 -0.6253 0.0398 -0.8227 0.0061 -1.2966 0.0017 -1.5552 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: 0.0142 0.3920 3.9642 0.4094 0.0097 0.5930 0.0021 0.5611 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05622 -0.43695 -0.44228 0.38606 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.067256 :SUM : SUM OF EIGENVALUES = -75.071863573 :XSUM : SUM OF EIGENVALUES = -107.154741153 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24153699839 Phidc= 5.37689521588 Eimp-TrlogGimp= 2.33467425279 Tr(Sigma*G)/2-Phidc= -4.13535821749 = 8.7394990056 sum_i Sigma_oo(i)*n(i)/2= 4.43066400313 *n/2= 4.69913703924 :EORB -1.21577299817 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638494889 Ry :2S 001: 2S -38.327429609 Ry :2PP001: 2P* -31.795792376 Ry :2P 001: 2P -31.371722402 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 10.717755364 1.802838424 -10.565039217 0.000000000 :1S 002: 1S -2844.609184435 Ry :2S 002: 2S -451.594016616 Ry :2PP002: 2P* -425.808277634 Ry :2P 002: 2P -395.442946432 Ry :3S 002: 3S -95.598317012 Ry :3PP002: 3P* -84.732380917 Ry :3P 002: 3P -78.813865225 Ry :3DD002: 3D* -59.792161527 Ry :3D 002: 3D -58.525991225 Ry :4S 002: 4S -18.303437373 Ry :4PP002: 4P* -14.306591713 Ry :4P 002: 4P -13.048778478 Ry :4DD002: 4D* -6.500256422 Ry :4D 002: 4D -6.282119087 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.792273999 11.536365076 24.181361145 0.000000000 :1S 003: 1S -36.453374484 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.635976852 5.844389171 7.631491711 -15.965684537 :1S 004: 1S -36.456104375 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838155 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.606378 0.000000 8473.913702 8571.520080 :RTO002: 2 491.083267 0.000000 537553.495020 538044.578287 :RTO003: 3 14.975138 0.000000 304.059984 319.035122 :RTO004: 4 14.968907 0.000000 304.061462 319.030369 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3673868 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5416773 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900829 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327412 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294378 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06089 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3064667 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5416389 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901049 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7328014 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294190 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002614 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001685 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000558 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000822 :DIS : CHARGE DISTANCE ( 0.0002614 for atom 1 spin 1) 0.0001300 :BIG check (qbig,qrms,qtot) 0.871D-04 0.106D-03 0.130D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 8.170398273893278E-011 20 :PLANE: INTERSTITIAL TOTAL 55.60528 DISTAN 0.325D-03 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.231D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.269D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 135 :INFO : Bounds 0.330D+00 0.200D+00 0.115D+00 0.115D+00 :DIRM : MEMORY 8/8 RESCALE 2.689 RED 0.343 PRED 0.372 NEXT 0.867 :INFO : DMIXM and Projections 0.115D+00 0.867D+00 :DIRP : |BROYD|= 0.615D-03 |PRATT|= 0.115D-03 ANGLE= 63.7 DEGREES :DIRB : |BROYD|= 0.120D-02 |PRATT|= 0.297D-03 ANGLE= 61.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.115 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3057204 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5417176 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901614 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7328121 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294394 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73818658 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 2.507 -2.257 -1.091 0.000 partial forces :FOR003: 3.ATOM 29.355 -28.652 -6.386 0.000 partial forces :FOR004: 4.ATOM 27.662 -11.205 -18.662 17.070 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.091 0.000 -2.257 partial forces :FCA003: 3.ATOM -6.386 0.000 -28.652 partial forces :FCA004: 4.ATOM -11.205 -18.662 17.070 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.090992704 0.000000000 -2.257018904 partial forces :FGL003: 3.ATOM -6.385905120 0.000000000 -28.652350179 partial forces :FGL004: 4.ATOM -11.205066647 -18.661884094 17.070244282 partial forces ------- LaTiO3.scf0 -------- --------- :ITE158:158. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23804E+00 :EFG001: EFG = -3.34000 *10**21 V / m**2 V20 TOT/SRF= 2.53533 0.06090 V22 TOT/SRF= -0.20516 -0.01109 V22M TOT/SRF= 1.86332 0.02348 V21 TOT/SRF= -0.06775 0.00297 V21M TOT/SRF= -0.22757 -0.01112 -1.66893 1.86332 -0.06775 -3.34000 0.00000 0.00000 1.86332 -1.25861 -0.22757 0.00000 0.39264 0.00000 -0.06775 -0.22757 2.92755 0.00000 0.00000 2.94735 MAIN DIRECTIONS OF THE EFG 1.0000 0.9001 -0.0445 -0.8976 1.0000 -0.0738 -0.0218 0.1138 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.0 :ETA001: ASYMM. ETA = 0.76488 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25886E+00 :EFG002: EFG = -10.87271 *10**21 V / m**2 V20 TOT/SRF= 1.55244 0.00561 V22 TOT/SRF= -2.60016 -0.00724 V22M TOT/SRF= -9.63161 -0.03062 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49646 -9.63161 0.00000 -10.87271 0.00000 0.00000 -9.63161 1.70386 0.00000 0.00000 9.08011 0.00000 0.00000 0.00000 1.79260 0.00000 0.00000 1.79260 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7658 0.0000 0.7658 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67026 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71700E+00 :EFG003: EFG = 1.41261 *10**21 V / m**2 V20 TOT/SRF= 1.22336 0.64325 V22 TOT/SRF= -0.15710 0.10620 V22M TOT/SRF= 0.15754 0.06222 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86340 0.15754 0.00000 -0.92879 0.00000 0.00000 0.15754 -0.54921 0.00000 0.00000 -0.48382 0.00000 0.00000 0.00000 1.41261 0.00000 0.00000 1.41261 MAIN DIRECTIONS OF THE EFG 1.0000 0.4150 0.0000 -0.4150 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.5 :ETA003: ASYMM. ETA = 0.31500 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71701E+00 :EFG004: EFG = -1.50174 *10**21 V / m**2 V20 TOT/SRF= 0.51128 0.15821 V22 TOT/SRF= 0.58281 0.29774 V22M TOT/SRF= -0.36764 0.05894 V21 TOT/SRF= 0.90558 0.55321 V21M TOT/SRF= 0.76034 -0.02858 0.28763 -0.36764 0.90558 1.41646 0.00000 0.00000 -0.36764 -0.87800 0.76034 0.00000 0.08529 0.00000 0.90558 0.76034 0.59037 0.00000 0.00000 -1.50174 MAIN DIRECTIONS OF THE EFG 0.7325 1.0000 0.4986 0.2140 -0.8211 1.0000 1.0000 -0.5568 -0.5793 :ANG004: ANGLE WITH OLD X-AXIS = 56.8 :ETA004: ASYMM. ETA = 0.88642 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 9.999758745 -4.210759932 9.069987638 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.580621530 -40.274226024 -30.600424712 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.473544530 -17.065420423 -26.219513586 33.002299696 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1728866E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1728866E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086944E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086944E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9119288E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9119288E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8148122E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8148122E-03 :DEN : DENSITY INTEGRAL = -29861.91679156 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92191 -0.92191 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31428 -0.31428 :VZERO:v0,v0c,v0x -1.81616 -0.92191 -0.89425 v5,v5c,v5x -1.81616 -0.92191 -0.89425 :VZERY:v0,v0c,v0x -1.23930 -0.31428 -0.92502 v5,v5c,v5x -1.23930 -0.31428 -0.92502 :VZERX:v0,v0c,v0x -1.85378 -0.95645 -0.89733 v5,v5c,v5x -1.85378 -0.95645 -0.89733 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5255 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 187 LOCAL ORBITAL :E1_0001: E( 1)= -1.7878 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 178 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 186 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 195 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6020 E(BOTTOM)= -1.531 E(TOP)= 0.327 1 2 197 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 194 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4698586 -3.4695366 -3.4692403 -3.4689352 -1.7491859 :EIG00006: -1.7488572 -1.7444017 -1.7440886 -1.7343884 -1.7343311 :EIG00011: -1.7314213 -1.7296677 -1.7176926 -1.7150497 -1.7149895 :EIG00016: -1.7123256 -1.6526934 -1.6465314 -1.6450168 -1.6419675 :EIG00021: -0.7231702 -0.6789188 -0.6739982 -0.6598940 -0.6570789 :EIG00026: -0.6527624 -0.6377092 -0.6346399 -0.6218477 -0.6180245 :EIG00031: -0.6049612 -0.6033257 -0.4586628 -0.4570245 -0.4540466 :EIG00036: -0.4507352 -0.4392381 -0.4322280 -0.4301795 -0.4277623 :EIG00041: -0.4252645 -0.3979843 -0.3787327 -0.3766151 0.2629098 :EIG00046: 0.2637335 0.2750988 0.2881952 0.3223307 0.3241853 :EIG00051: 0.3267185 0.3513318 0.3530641 0.3568258 0.3612930 :EIG00056: 0.3640101 0.3747790 0.3795376 0.3854946 0.3903522 :EIG00061: 0.3951317 0.3981929 0.4059807 0.4256301 0.4461692 :EIG00066: 0.4505439 0.4536339 0.4666230 0.4715677 0.4741542 :EIG00071: 0.4910770 0.5030829 0.5074207 0.5101372 0.5156478 :EIG00076: 0.5200021 0.5319064 0.5421663 0.5468139 0.5504218 :EIG00081: 0.7719968 0.7753838 0.7811008 0.7977145 0.8556258 :EIG00086: 0.8656235 0.8793946 0.8839465 0.8908947 0.8923397 :EIG00091: 0.8953127 0.8959876 0.9012084 0.9027007 0.9046861 :EIG00096: 0.9105628 0.9124116 0.9151061 0.9174494 0.9202570 :EIG00101: 0.9204687 0.9225164 0.9236966 0.9255756 0.9260452 :EIG00106: 0.9293866 0.9317575 0.9319144 0.9336933 0.9348713 :EIG00111: 0.9353758 0.9366393 0.9378870 0.9408127 0.9415959 :EIG00116: 0.9425749 0.9441340 0.9464383 0.9487471 0.9563133 :EIG00121: 0.9573546 0.9704873 0.9788410 0.9805118 0.9876450 :EIG00126: 0.9973483 0.9980607 1.0031749 1.0154770 1.0240220 :EIG00131: 1.0615226 1.0707243 1.0828918 1.0844222 1.0887598 :EIG00136: 1.0958824 1.1121110 1.1207057 1.1397115 1.1682090 :EIG00141: 1.1740495 1.1857880 1.1871149 1.1901989 1.1984487 :EIG00146: 1.2023788 1.2133601 1.2177747 1.2202225 1.3605491 :EIG00151: 1.4330078 1.4345869 1.4929172 1.5251097 1.5647295 :EIG00156: 1.6578870 1.6631380 1.6922827 1.6976842 1.6987917 :EIG00161: 1.7074410 1.7125491 1.7271861 1.7559213 1.7776043 :EIG00166: 1.7824036 1.7872668 1.7909764 1.8018542 1.8268996 :EIG00171: 1.8410654 1.8625038 1.8735295 1.8864697 1.9159155 :EIG00176: 1.9335978 1.9500439 1.9566509 1.9665339 1.9916076 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541484 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4790 0.0375 1.9805 1.9821 1.9830 0.2448 0.2739 0.4882 0.2883 0.1838 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4383 5.7789 -1.7146 0.0502 -0.5981 0.0056 -0.5887 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: 0.0852 0.3574 0.1667 0.3702 1.4288 0.6206 0.0319 0.3989 QXX QXY QYY QZZ UP TO R :VZZ001: -1.65484 1.88793 -1.26260 2.91745 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691692 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3683 0.1680 1.7425 1.7390 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9430 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4494 0.2775 0.4548 0.3540 0.4338 0.1633 0.4648 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49148 -9.61282 1.70107 1.79041 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732760 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0051 0.0171 0.0041 1.3395 1.3297 1.3360 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6236 0.0427 -0.8103 0.0065 -1.2710 0.0018 -1.5265 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: 0.0141 0.3964 3.9624 0.4084 0.0106 0.6073 0.0023 0.5786 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56619 0.08678 -0.00919 0.57539 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729431 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3361 1.3360 1.3319 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8227 0.0061 -1.2965 0.0017 -1.5552 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: 0.0142 0.3920 3.9642 0.4094 0.0097 0.5930 0.0021 0.5611 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05597 -0.43702 -0.44171 0.38573 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.066734 :SUM : SUM OF EIGENVALUES = -75.070471753 :XSUM : SUM OF EIGENVALUES = -107.152856709 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24153699839 Phidc= 5.37689521588 Eimp-TrlogGimp= 2.33467425279 Tr(Sigma*G)/2-Phidc= -4.13535821749 = 8.7394990056 sum_i Sigma_oo(i)*n(i)/2= 4.43066400313 *n/2= 4.69913703924 :EORB -1.21577299817 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638347174 Ry :2S 001: 2S -38.327315936 Ry :2PP001: 2P* -31.795674489 Ry :2P 001: 2P -31.371604801 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 10.376186859 1.913814579 -10.198164908 0.000000000 :1S 002: 1S -2844.609136339 Ry :2S 002: 2S -451.593974141 Ry :2PP002: 2P* -425.808234111 Ry :2P 002: 2P -395.442903291 Ry :3S 002: 3S -95.598283579 Ry :3PP002: 3P* -84.732346999 Ry :3P 002: 3P -78.813831843 Ry :3DD002: 3D* -59.792126849 Ry :3D 002: 3D -58.525956725 Ry :4S 002: 4S -18.303417068 Ry :4PP002: 4P* -14.306571789 Ry :4P 002: 4P -13.048759157 Ry :4DD002: 4D* -6.500238332 Ry :4D 002: 4D -6.282101207 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.807326013 11.547236702 24.192851269 0.000000000 :1S 003: 1S -36.453371989 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.623363627 5.850249837 7.615127886 -15.956631127 :1S 004: 1S -36.456084389 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838153 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.605852 0.000000 8473.913252 8571.519104 :RTO002: 2 491.079142 0.000000 537553.492223 538044.571365 :RTO003: 3 14.975101 0.000000 304.059976 319.035078 :RTO004: 4 14.968813 0.000000 304.061435 319.030248 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3675996 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5414842 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900736 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327604 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294314 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06032 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3057204 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5417176 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901614 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7328121 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294394 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001926 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001216 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000494 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000407 :DIS : CHARGE DISTANCE ( 0.0001926 for atom 1 spin 1) 0.0000890 :BIG check (qbig,qrms,qtot) 0.642D-04 0.759D-04 0.890D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.006550164809844E-010 20 :PLANE: INTERSTITIAL TOTAL 55.60384 DISTAN 0.361D-03 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.234D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.265D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 136 :INFO : Bounds 0.112D+00 0.200D+00 0.244D+00 0.112D+00 :DIRM : MEMORY 8/8 RESCALE 2.653 RED 1.026 PRED 0.867 NEXT 0.410 :INFO : DMIXM and Projections 0.112D+00 0.410D+00 :DIRP : |BROYD|= 0.604D-03 |PRATT|= 0.122D-03 ANGLE= 40.2 DEGREES :DIRB : |BROYD|= 0.149D-02 |PRATT|= 0.296D-03 ANGLE= 37.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.112 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3064173 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5416483 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901511 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327650 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294156 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73859418 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 2.559 -2.297 -1.128 0.000 partial forces :FOR003: 3.ATOM 29.433 -28.727 -6.408 0.000 partial forces :FOR004: 4.ATOM 27.613 -11.215 -18.604 17.046 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.128 0.000 -2.297 partial forces :FCA003: 3.ATOM -6.408 0.000 -28.727 partial forces :FCA004: 4.ATOM -11.215 -18.604 17.046 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.128177270 0.000000000 -2.296945353 partial forces :FGL003: 3.ATOM -6.407573443 0.000000000 -28.726989322 partial forces :FGL004: 4.ATOM -11.215170586 -18.604385700 17.045668569 partial forces ------- LaTiO3.scf0 -------- --------- :ITE159:159. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23804E+00 :EFG001: EFG = -3.34340 *10**21 V / m**2 V20 TOT/SRF= 2.53630 0.06091 V22 TOT/SRF= -0.20330 -0.01104 V22M TOT/SRF= 1.86625 0.02354 V21 TOT/SRF= -0.06532 0.00301 V21M TOT/SRF= -0.23046 -0.01117 -1.66764 1.86625 -0.06532 -3.34340 0.00000 0.00000 1.86625 -1.26103 -0.23046 0.00000 0.39471 0.00000 -0.06532 -0.23046 2.92867 0.00000 0.00000 2.94869 MAIN DIRECTIONS OF THE EFG 1.0000 0.9013 -0.0442 -0.8987 1.0000 -0.0743 -0.0226 0.1142 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.1 :ETA001: ASYMM. ETA = 0.76389 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25887E+00 :EFG002: EFG = -10.87002 *10**21 V / m**2 V20 TOT/SRF= 1.55228 0.00561 V22 TOT/SRF= -2.59923 -0.00724 V22M TOT/SRF= -9.62917 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49543 -9.62917 0.00000 -10.87002 0.00000 0.00000 -9.62917 1.70302 0.00000 0.00000 9.07760 0.00000 0.00000 0.00000 1.79241 0.00000 0.00000 1.79241 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7659 0.0000 0.7659 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67021 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71700E+00 :EFG003: EFG = 1.40796 *10**21 V / m**2 V20 TOT/SRF= 1.21933 0.64322 V22 TOT/SRF= -0.15725 0.10620 V22M TOT/SRF= 0.15776 0.06222 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86123 0.15776 0.00000 -0.92672 0.00000 0.00000 0.15776 -0.54673 0.00000 0.00000 -0.48124 0.00000 0.00000 0.00000 1.40796 0.00000 0.00000 1.40796 MAIN DIRECTIONS OF THE EFG 1.0000 0.4152 0.0000 -0.4152 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.5 :ETA003: ASYMM. ETA = 0.31640 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71701E+00 :EFG004: EFG = -1.49911 *10**21 V / m**2 V20 TOT/SRF= 0.51029 0.15823 V22 TOT/SRF= 0.58136 0.29776 V22M TOT/SRF= -0.36723 0.05894 V21 TOT/SRF= 0.90178 0.55322 V21M TOT/SRF= 0.76020 -0.02859 0.28674 -0.36723 0.90178 1.41203 0.00000 0.00000 -0.36723 -0.87598 0.76020 0.00000 0.08708 0.00000 0.90178 0.76020 0.58924 0.00000 0.00000 -1.49911 MAIN DIRECTIONS OF THE EFG 0.7313 1.0000 0.4981 0.2149 -0.8195 1.0000 1.0000 -0.5551 -0.5791 :ANG004: ANGLE WITH OLD X-AXIS = 56.8 :ETA004: ASYMM. ETA = 0.88383 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.552336866 -3.818381691 9.837264589 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.509467680 -40.107261996 -30.702017205 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.500821868 -17.039585768 -26.270818324 33.012443291 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1728715E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1728715E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087154E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087154E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9127831E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9127831E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8154455E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8154455E-03 :DEN : DENSITY INTEGRAL = -29861.91629341 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92191 -0.92191 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31430 -0.31430 :VZERO:v0,v0c,v0x -1.81617 -0.92191 -0.89425 v5,v5c,v5x -1.81617 -0.92191 -0.89425 :VZERY:v0,v0c,v0x -1.23932 -0.31430 -0.92501 v5,v5c,v5x -1.23932 -0.31430 -0.92501 :VZERX:v0,v0c,v0x -1.85379 -0.95646 -0.89734 v5,v5c,v5x -1.85379 -0.95646 -0.89734 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5255 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 184 LOCAL ORBITAL :E1_0001: E( 1)= -1.7878 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 173 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 180 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 190 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 101 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6020 E(BOTTOM)= -1.531 E(TOP)= 0.327 1 2 195 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 191 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4698742 -3.4695522 -3.4692560 -3.4689509 -1.7492046 :EIG00006: -1.7488759 -1.7444204 -1.7441075 -1.7344087 -1.7343454 :EIG00011: -1.7314452 -1.7296876 -1.7176952 -1.7150583 -1.7149884 :EIG00016: -1.7123289 -1.6526916 -1.6465296 -1.6450151 -1.6419658 :EIG00021: -0.7231660 -0.6789173 -0.6739975 -0.6598927 -0.6570801 :EIG00026: -0.6527611 -0.6377052 -0.6346373 -0.6218452 -0.6180263 :EIG00031: -0.6049580 -0.6033267 -0.4586590 -0.4570212 -0.4540430 :EIG00036: -0.4507314 -0.4392346 -0.4322251 -0.4301765 -0.4277592 :EIG00041: -0.4252616 -0.3979810 -0.3787298 -0.3766120 0.2629111 :EIG00046: 0.2637354 0.2751014 0.2881961 0.3223290 0.3241867 :EIG00051: 0.3267178 0.3513339 0.3530664 0.3568278 0.3612949 :EIG00056: 0.3640111 0.3747790 0.3795403 0.3854982 0.3903536 :EIG00061: 0.3951340 0.3981941 0.4059844 0.4256266 0.4461682 :EIG00066: 0.4505440 0.4536337 0.4666242 0.4715651 0.4741580 :EIG00071: 0.4910775 0.5030848 0.5074216 0.5101408 0.5156516 :EIG00076: 0.5200060 0.5319082 0.5421681 0.5468170 0.5504238 :EIG00081: 0.7719905 0.7753765 0.7810857 0.7976997 0.8556173 :EIG00086: 0.8656135 0.8793903 0.8839408 0.8908950 0.8923313 :EIG00091: 0.8953079 0.8959810 0.9012051 0.9026925 0.9046824 :EIG00096: 0.9105592 0.9124077 0.9151033 0.9174460 0.9202542 :EIG00101: 0.9204654 0.9225126 0.9236927 0.9255724 0.9260406 :EIG00106: 0.9293821 0.9317529 0.9319101 0.9336852 0.9348667 :EIG00111: 0.9353708 0.9366342 0.9378821 0.9408082 0.9415921 :EIG00116: 0.9425705 0.9441302 0.9464337 0.9487424 0.9563066 :EIG00121: 0.9573521 0.9704841 0.9788329 0.9805009 0.9876391 :EIG00126: 0.9973450 0.9980621 1.0031748 1.0154752 1.0240265 :EIG00131: 1.0615252 1.0707285 1.0828955 1.0844200 1.0887641 :EIG00136: 1.0958868 1.1121121 1.1207080 1.1397100 1.1682126 :EIG00141: 1.1740538 1.1857764 1.1871166 1.1901832 1.1984484 :EIG00146: 1.2023792 1.2133640 1.2177783 1.2202264 1.3605514 :EIG00151: 1.4330111 1.4345889 1.4929208 1.5251118 1.5647321 :EIG00156: 1.6578913 1.6631428 1.6922821 1.6976847 1.6987924 :EIG00161: 1.7074399 1.7125500 1.7271892 1.7559193 1.7776007 :EIG00166: 1.7824037 1.7872656 1.7909771 1.8018498 1.8268976 :EIG00171: 1.8410614 1.8625053 1.8735309 1.8864700 1.9159151 :EIG00176: 1.9335986 1.9500462 1.9566514 1.9665365 1.9916060 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541409 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4791 0.0375 1.9805 1.9820 1.9830 0.2448 0.2739 0.4882 0.2883 0.1838 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4383 5.7787 -1.7147 0.0502 -0.5981 0.0056 -0.5887 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: 0.0852 0.3576 0.1668 0.3701 1.4289 0.6206 0.0319 0.3990 QXX QXY QYY QZZ UP TO R :VZZ001: -1.65566 1.88691 -1.26157 2.91723 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691653 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1680 1.7425 1.7390 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9429 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4494 0.2775 0.4548 0.3540 0.4338 0.1633 0.4649 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49185 -9.61273 1.70126 1.79059 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732798 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0051 0.0171 0.0041 1.3395 1.3297 1.3360 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6236 0.0427 -0.8103 0.0065 -1.2710 0.0018 -1.5265 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: 0.0141 0.3965 3.9624 0.4085 0.0106 0.6073 0.0023 0.5785 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56634 0.08675 -0.00943 0.57577 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729433 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3361 1.3360 1.3319 0.0030 0.0026 0.0029 0.0041 0.0033 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: 1.6903 -0.6253 0.0398 -0.8227 0.0061 -1.2966 0.0017 -1.5552 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: 0.0142 0.3921 3.9642 0.4094 0.0097 0.5930 0.0021 0.5611 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05606 -0.43707 -0.44194 0.38588 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.066860 :SUM : SUM OF EIGENVALUES = -75.070616902 :XSUM : SUM OF EIGENVALUES = -107.153043256 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24153699839 Phidc= 5.37689521588 Eimp-TrlogGimp= 2.33467425279 Tr(Sigma*G)/2-Phidc= -4.13535821749 = 8.7394990056 sum_i Sigma_oo(i)*n(i)/2= 4.43066400313 *n/2= 4.69913703924 :EORB -1.21577299817 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638303140 Ry :2S 001: 2S -38.327312784 Ry :2PP001: 2P* -31.795666382 Ry :2P 001: 2P -31.371597016 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 10.984198238 1.583924261 -10.869397172 0.000000000 :1S 002: 1S -2844.609124159 Ry :2S 002: 2S -451.593970816 Ry :2PP002: 2P* -425.808229113 Ry :2P 002: 2P -395.442898909 Ry :3S 002: 3S -95.598292881 Ry :3PP002: 3P* -84.732355723 Ry :3P 002: 3P -78.813841059 Ry :3DD002: 3D* -59.792134614 Ry :3D 002: 3D -58.525964685 Ry :4S 002: 4S -18.303427963 Ry :4PP002: 4P* -14.306582189 Ry :4P 002: 4P -13.048769067 Ry :4DD002: 4D* -6.500247024 Ry :4D 002: 4D -6.282109733 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.792889383 11.459042788 24.218779074 0.000000000 :1S 003: 1S -36.453379675 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.593971711 5.837328490 7.607832211 -15.930545161 :1S 004: 1S -36.456068733 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838154 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.605823 0.000000 8473.912751 8571.518575 :RTO002: 2 491.076998 0.000000 537553.490639 538044.567637 :RTO003: 3 14.975342 0.000000 304.059977 319.035319 :RTO004: 4 14.968975 0.000000 304.061414 319.030389 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3675609 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5414093 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900348 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327978 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294326 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05999 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3064173 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5416483 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901511 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327650 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294156 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002824 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000856 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000389 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000278 :DIS : CHARGE DISTANCE ( 0.0002824 for atom 1 spin 1) 0.0000925 :BIG check (qbig,qrms,qtot) 0.941D-04 0.950D-04 0.925D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 7.147605336858956E-011 20 :PLANE: INTERSTITIAL TOTAL 55.60411 DISTAN 0.304D-03 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.206D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.265D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 137 :INFO : Bounds 0.129D+00 0.200D+00 0.238D+00 0.129D+00 :DIRM : MEMORY 8/8 RESCALE 2.646 RED 0.873 PRED 0.410 NEXT 0.419 :INFO : DMIXM and Projections 0.129D+00 0.419D+00 :DIRP : |BROYD|= 0.224D-03 |PRATT|= 0.118D-03 ANGLE= 19.0 DEGREES :DIRB : |BROYD|= 0.435D-03 |PRATT|= 0.296D-03 ANGLE= 36.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.129 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3067114 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5416185 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901127 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327633 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294139 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73853069 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 2.461 -2.234 -1.032 0.000 partial forces :FOR003: 3.ATOM 29.373 -28.648 -6.483 0.000 partial forces :FOR004: 4.ATOM 27.669 -11.202 -18.663 17.082 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.032 0.000 -2.234 partial forces :FCA003: 3.ATOM -6.483 0.000 -28.648 partial forces :FCA004: 4.ATOM -11.202 -18.663 17.082 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.032132583 0.000000000 -2.234457430 partial forces :FGL003: 3.ATOM -6.483238131 0.000000000 -28.648219208 partial forces :FGL004: 4.ATOM -11.202257278 -18.662986113 17.081898130 partial forces ------- LaTiO3.scf0 -------- --------- :ITE160:160. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23804E+00 :EFG001: EFG = -3.34393 *10**21 V / m**2 V20 TOT/SRF= 2.53665 0.06092 V22 TOT/SRF= -0.20300 -0.01103 V22M TOT/SRF= 1.86661 0.02354 V21 TOT/SRF= -0.06514 0.00301 V21M TOT/SRF= -0.23066 -0.01117 -1.66753 1.86661 -0.06514 -3.34393 0.00000 0.00000 1.86661 -1.26154 -0.23066 0.00000 0.39483 0.00000 -0.06514 -0.23066 2.92907 0.00000 0.00000 2.94910 MAIN DIRECTIONS OF THE EFG 1.0000 0.9015 -0.0442 -0.8989 1.0000 -0.0744 -0.0227 0.1142 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.1 :ETA001: ASYMM. ETA = 0.76385 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25887E+00 :EFG002: EFG = -10.87005 *10**21 V / m**2 V20 TOT/SRF= 1.55218 0.00561 V22 TOT/SRF= -2.59935 -0.00723 V22M TOT/SRF= -9.62923 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49550 -9.62923 0.00000 -10.87005 0.00000 0.00000 -9.62923 1.70320 0.00000 0.00000 9.07774 0.00000 0.00000 0.00000 1.79230 0.00000 0.00000 1.79230 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7659 0.0000 0.7659 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67023 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71701E+00 :EFG003: EFG = 1.40848 *10**21 V / m**2 V20 TOT/SRF= 1.21978 0.64323 V22 TOT/SRF= -0.15741 0.10620 V22M TOT/SRF= 0.15781 0.06223 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86165 0.15781 0.00000 -0.92713 0.00000 0.00000 0.15781 -0.54683 0.00000 0.00000 -0.48135 0.00000 0.00000 0.00000 1.40848 0.00000 0.00000 1.40848 MAIN DIRECTIONS OF THE EFG 1.0000 0.4150 0.0000 -0.4150 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.5 :ETA003: ASYMM. ETA = 0.31650 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71702E+00 :EFG004: EFG = -1.49936 *10**21 V / m**2 V20 TOT/SRF= 0.51043 0.15822 V22 TOT/SRF= 0.58161 0.29777 V22M TOT/SRF= -0.36721 0.05894 V21 TOT/SRF= 0.90220 0.55323 V21M TOT/SRF= 0.76015 -0.02859 0.28692 -0.36721 0.90220 1.41255 0.00000 0.00000 -0.36721 -0.87631 0.76015 0.00000 0.08681 0.00000 0.90220 0.76015 0.58939 0.00000 0.00000 -1.49936 MAIN DIRECTIONS OF THE EFG 0.7314 1.0000 0.4980 0.2148 -0.8196 1.0000 1.0000 -0.5554 -0.5790 :ANG004: ANGLE WITH OLD X-AXIS = 56.8 :ETA004: ASYMM. ETA = 0.88421 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.848922900 -3.752390374 10.179326823 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.447887290 -40.031903000 -30.699121717 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.528500529 -17.021268212 -26.308689870 33.029889891 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1728741E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1728741E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087248E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087248E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9128078E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9128078E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8154517E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8154517E-03 :DEN : DENSITY INTEGRAL = -29861.90949807 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92192 -0.92192 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31431 -0.31431 :VZERO:v0,v0c,v0x -1.81618 -0.92192 -0.89426 v5,v5c,v5x -1.81618 -0.92192 -0.89426 :VZERY:v0,v0c,v0x -1.23933 -0.31431 -0.92502 v5,v5c,v5x -1.23933 -0.31431 -0.92502 :VZERX:v0,v0c,v0x -1.85381 -0.95647 -0.89734 v5,v5c,v5x -1.85381 -0.95647 -0.89734 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5255 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 185 LOCAL ORBITAL :E1_0001: E( 1)= -1.7878 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 179 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 185 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 196 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 101 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6020 E(BOTTOM)= -1.531 E(TOP)= 0.327 1 2 193 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 190 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4698906 -3.4695687 -3.4692724 -3.4689673 -1.7492210 :EIG00006: -1.7488923 -1.7444371 -1.7441243 -1.7344234 -1.7343594 :EIG00011: -1.7314605 -1.7297025 -1.7177078 -1.7150718 -1.7150006 :EIG00016: -1.7123418 -1.6527016 -1.6465399 -1.6450254 -1.6419762 :EIG00021: -0.7231624 -0.6789125 -0.6739936 -0.6598890 -0.6570759 :EIG00026: -0.6527570 -0.6377008 -0.6346319 -0.6218405 -0.6180212 :EIG00031: -0.6049527 -0.6033207 -0.4586641 -0.4570264 -0.4540487 :EIG00036: -0.4507370 -0.4392417 -0.4322314 -0.4301827 -0.4277652 :EIG00041: -0.4252664 -0.3979844 -0.3787345 -0.3766168 0.2629149 :EIG00046: 0.2637394 0.2751047 0.2881995 0.3223299 0.3241888 :EIG00051: 0.3267190 0.3513380 0.3530704 0.3568313 0.3612995 :EIG00056: 0.3640151 0.3747828 0.3795446 0.3855020 0.3903585 :EIG00061: 0.3951386 0.3981985 0.4059890 0.4256315 0.4461735 :EIG00066: 0.4505489 0.4536393 0.4666300 0.4715710 0.4741638 :EIG00071: 0.4910836 0.5030905 0.5074275 0.5101457 0.5156563 :EIG00076: 0.5200109 0.5319138 0.5421737 0.5468227 0.5504290 :EIG00081: 0.7719834 0.7753693 0.7810778 0.7976912 0.8556091 :EIG00086: 0.8656044 0.8793833 0.8839311 0.8908864 0.8923194 :EIG00091: 0.8952952 0.8959676 0.9011927 0.9026814 0.9046674 :EIG00096: 0.9105453 0.9123929 0.9150886 0.9174300 0.9202393 :EIG00101: 0.9204491 0.9224967 0.9236769 0.9255582 0.9260240 :EIG00106: 0.9293661 0.9317369 0.9318947 0.9336695 0.9348502 :EIG00111: 0.9353547 0.9366182 0.9378655 0.9407933 0.9415774 :EIG00116: 0.9425548 0.9441147 0.9464181 0.9487297 0.9562964 :EIG00121: 0.9573421 0.9704750 0.9788250 0.9804921 0.9876306 :EIG00126: 0.9973388 0.9980573 1.0031708 1.0154685 1.0240251 :EIG00131: 1.0615265 1.0707285 1.0828945 1.0844128 1.0887594 :EIG00136: 1.0958854 1.1121097 1.1207039 1.1397059 1.1682100 :EIG00141: 1.1740513 1.1857681 1.1871138 1.1901738 1.1984442 :EIG00146: 1.2023746 1.2133616 1.2177760 1.2202239 1.3605528 :EIG00151: 1.4330137 1.4345902 1.4929230 1.5251141 1.5647341 :EIG00156: 1.6578938 1.6631446 1.6922837 1.6976865 1.6987946 :EIG00161: 1.7074424 1.7125520 1.7271907 1.7559224 1.7776027 :EIG00166: 1.7824046 1.7872663 1.7909807 1.8018505 1.8268971 :EIG00171: 1.8410620 1.8625079 1.8735332 1.8864711 1.9159158 :EIG00176: 1.9335994 1.9500513 1.9566533 1.9665404 1.9916071 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.540135 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4777 0.0375 1.9805 1.9821 1.9830 0.2446 0.2740 0.4872 0.2884 0.1835 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4383 5.7788 -1.7147 0.0502 -0.5981 0.0056 -0.5887 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: 0.0852 0.3569 0.1667 0.3703 1.4275 0.6203 0.0319 0.3988 QXX QXY QYY QZZ UP TO R :VZZ001: -1.65585 1.87564 -1.25206 2.90791 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.692016 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2206 0.3683 0.1682 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9431 -0.4499 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4495 0.2775 0.4549 0.3541 0.4337 0.1635 0.4655 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49247 -9.61185 1.70182 1.79065 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732692 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0051 0.0171 0.0041 1.3394 1.3297 1.3360 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6236 0.0427 -0.8103 0.0065 -1.2710 0.0018 -1.5265 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: 0.0141 0.3956 3.9623 0.4088 0.0106 0.6072 0.0023 0.5783 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56435 0.08654 -0.00997 0.57432 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729385 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3361 1.3360 1.3319 0.0030 0.0026 0.0029 0.0041 0.0033 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: 1.6903 -0.6253 0.0398 -0.8227 0.0061 -1.2966 0.0017 -1.5552 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: 0.0142 0.3919 3.9642 0.4092 0.0097 0.5930 0.0021 0.5608 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05552 -0.43709 -0.44116 0.38564 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.060945 :SUM : SUM OF EIGENVALUES = -75.076543219 :XSUM : SUM OF EIGENVALUES = -107.142548329 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24114395627 Phidc= 5.37644199355 Eimp-TrlogGimp= 2.30044795377 Tr(Sigma*G)/2-Phidc= -4.13529803728 = 8.73848384838 sum_i Sigma_oo(i)*n(i)/2= 4.42978817439 *n/2= 4.69819515224 :EORB -1.21575530552 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638346409 Ry :2S 001: 2S -38.327344041 Ry :2PP001: 2P* -31.795699052 Ry :2P 001: 2P -31.371629589 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.284784555 1.542566395 -11.178857337 0.000000000 :1S 002: 1S -2844.609158888 Ry :2S 002: 2S -451.594003631 Ry :2PP002: 2P* -425.808262268 Ry :2P 002: 2P -395.442931940 Ry :3S 002: 3S -95.598323023 Ry :3PP002: 3P* -84.732386015 Ry :3P 002: 3P -78.813871176 Ry :3DD002: 3D* -59.792165110 Ry :3D 002: 3D -58.525995125 Ry :4S 002: 4S -18.303452576 Ry :4PP002: 4P* -14.306606510 Ry :4P 002: 4P -13.048792999 Ry :4DD002: 4D* -6.500270024 Ry :4D 002: 4D -6.282132591 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.782038677 11.446350281 24.212778877 0.000000000 :1S 003: 1S -36.453374508 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.603055376 5.833316302 7.618924905 -15.937317012 :1S 004: 1S -36.456067348 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838156 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.606115 0.000000 8473.912916 8571.519032 :RTO002: 2 491.079783 0.000000 537553.491837 538044.571620 :RTO003: 3 14.975052 0.000000 304.059982 319.035034 :RTO004: 4 14.969123 0.000000 304.061424 319.030546 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3669558 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5401353 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903979 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326923 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293846 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05493 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3067114 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5416185 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901127 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327633 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294139 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012961 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002242 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000871 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000660 :DIS : CHARGE DISTANCE ( 0.0012961 for atom 1 spin 1) 0.0003479 :BIG check (qbig,qrms,qtot) 0.432D-03 0.418D-03 0.348D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.819134107089945E-009 20 :PLANE: INTERSTITIAL TOTAL 55.60466 DISTAN 0.153D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.104D-01 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.263D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 138 :INFO : Bounds 0.643D-01 0.200D+00 0.146D+01 0.643D-01 :DIRM : MEMORY 8/8 RESCALE 2.626 RED 5.073 PRED 0.419 NEXT 0.069 :INFO : DMIXM and Projections 0.643D-01 0.686D-01 :DIRP : |BROYD|= 0.991D-04 |PRATT|= 0.295D-03 ANGLE= 93.3 DEGREES :DIRB : |BROYD|= 0.221D-03 |PRATT|= 0.750D-03 ANGLE= 89.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3065654 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5416243 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901352 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327658 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294167 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74416812 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 2.425 -2.210 -1.000 0.000 partial forces :FOR003: 3.ATOM 29.312 -28.586 -6.486 0.000 partial forces :FOR004: 4.ATOM 27.688 -11.188 -18.690 17.093 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.000 0.000 -2.210 partial forces :FCA003: 3.ATOM -6.486 0.000 -28.586 partial forces :FCA004: 4.ATOM -11.188 -18.690 17.093 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 -0.999530514 0.000000000 -2.209823979 partial forces :FGL003: 3.ATOM -6.486342840 0.000000000 -28.585552719 partial forces :FGL004: 4.ATOM -11.187951910 -18.689764965 17.092572879 partial forces ------- LaTiO3.scf0 -------- --------- :ITE161:161. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23804E+00 :EFG001: EFG = -3.34377 *10**21 V / m**2 V20 TOT/SRF= 2.53667 0.06092 V22 TOT/SRF= -0.20322 -0.01104 V22M TOT/SRF= 1.86642 0.02354 V21 TOT/SRF= -0.06544 0.00301 V21M TOT/SRF= -0.23040 -0.01117 -1.66776 1.86642 -0.06544 -3.34377 0.00000 0.00000 1.86642 -1.26133 -0.23040 0.00000 0.39465 0.00000 -0.06544 -0.23040 2.92909 0.00000 0.00000 2.94911 MAIN DIRECTIONS OF THE EFG 1.0000 0.9013 -0.0442 -0.8988 1.0000 -0.0743 -0.0226 0.1142 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.1 :ETA001: ASYMM. ETA = 0.76395 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25887E+00 :EFG002: EFG = -10.87044 *10**21 V / m**2 V20 TOT/SRF= 1.55231 0.00561 V22 TOT/SRF= -2.59942 -0.00723 V22M TOT/SRF= -9.62953 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49565 -9.62953 0.00000 -10.87044 0.00000 0.00000 -9.62953 1.70319 0.00000 0.00000 9.07798 0.00000 0.00000 0.00000 1.79245 0.00000 0.00000 1.79245 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7659 0.0000 0.7659 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67022 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71700E+00 :EFG003: EFG = 1.40893 *10**21 V / m**2 V20 TOT/SRF= 1.22017 0.64324 V22 TOT/SRF= -0.15728 0.10620 V22M TOT/SRF= 0.15776 0.06222 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86175 0.15776 0.00000 -0.92723 0.00000 0.00000 0.15776 -0.54718 0.00000 0.00000 -0.48170 0.00000 0.00000 0.00000 1.40893 0.00000 0.00000 1.40893 MAIN DIRECTIONS OF THE EFG 1.0000 0.4151 0.0000 -0.4151 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.5 :ETA003: ASYMM. ETA = 0.31622 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71702E+00 :EFG004: EFG = -1.49961 *10**21 V / m**2 V20 TOT/SRF= 0.51053 0.15823 V22 TOT/SRF= 0.58177 0.29777 V22M TOT/SRF= -0.36725 0.05894 V21 TOT/SRF= 0.90256 0.55324 V21M TOT/SRF= 0.76016 -0.02859 0.28702 -0.36725 0.90256 1.41298 0.00000 0.00000 -0.36725 -0.87653 0.76016 0.00000 0.08663 0.00000 0.90256 0.76016 0.58951 0.00000 0.00000 -1.49961 MAIN DIRECTIONS OF THE EFG 0.7316 1.0000 0.4981 0.2147 -0.8198 1.0000 1.0000 -0.5556 -0.5790 :ANG004: ANGLE WITH OLD X-AXIS = 56.8 :ETA004: ASYMM. ETA = 0.88446 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.633710366 -3.852753715 9.911210065 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.495023106 -40.101163431 -30.686219218 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.514296821 -17.037684690 -26.284626873 33.021007036 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1728778E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1728778E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087164E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087164E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9126904E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9126904E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8153533E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8153533E-03 :DEN : DENSITY INTEGRAL = -29861.91358402 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92192 -0.92192 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31431 -0.31431 :VZERO:v0,v0c,v0x -1.81618 -0.92192 -0.89426 v5,v5c,v5x -1.81618 -0.92192 -0.89426 :VZERY:v0,v0c,v0x -1.23933 -0.31431 -0.92502 v5,v5c,v5x -1.23933 -0.31431 -0.92502 :VZERX:v0,v0c,v0x -1.85380 -0.95647 -0.89734 v5,v5c,v5x -1.85380 -0.95647 -0.89734 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5255 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 182 LOCAL ORBITAL :E1_0001: E( 1)= -1.7878 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 178 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 181 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 193 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6020 E(BOTTOM)= -1.531 E(TOP)= 0.327 1 2 197 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 191 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4698949 -3.4695730 -3.4692767 -3.4689716 -1.7492256 :EIG00006: -1.7488969 -1.7444417 -1.7441288 -1.7344276 -1.7343639 :EIG00011: -1.7314642 -1.7297067 -1.7177120 -1.7150753 -1.7150053 :EIG00016: -1.7123459 -1.6526908 -1.6465294 -1.6450143 -1.6419651 :EIG00021: -0.7231632 -0.6789145 -0.6739948 -0.6598901 -0.6570772 :EIG00026: -0.6527583 -0.6377025 -0.6346344 -0.6218427 -0.6180236 :EIG00031: -0.6049555 -0.6033241 -0.4586572 -0.4570192 -0.4540411 :EIG00036: -0.4507294 -0.4392330 -0.4322237 -0.4301750 -0.4277577 :EIG00041: -0.4252597 -0.3979788 -0.3787282 -0.3766104 0.2629121 :EIG00046: 0.2637375 0.2751015 0.2881960 0.3223266 0.3241846 :EIG00051: 0.3267155 0.3513362 0.3530686 0.3568295 0.3612975 :EIG00056: 0.3640133 0.3747810 0.3795418 0.3855003 0.3903560 :EIG00061: 0.3951360 0.3981962 0.4059868 0.4256290 0.4461712 :EIG00066: 0.4505453 0.4536369 0.4666278 0.4715686 0.4741615 :EIG00071: 0.4910812 0.5030883 0.5074251 0.5101434 0.5156536 :EIG00076: 0.5200087 0.5319116 0.5421710 0.5468196 0.5504262 :EIG00081: 0.7719815 0.7753668 0.7810753 0.7976885 0.8556080 :EIG00086: 0.8656054 0.8793853 0.8839319 0.8908949 0.8923239 :EIG00091: 0.8953024 0.8959759 0.9012037 0.9026879 0.9046817 :EIG00096: 0.9105583 0.9124053 0.9151029 0.9174454 0.9202536 :EIG00101: 0.9204647 0.9225117 0.9236914 0.9255679 0.9260392 :EIG00106: 0.9293805 0.9317516 0.9319093 0.9336813 0.9348656 :EIG00111: 0.9353692 0.9366306 0.9378811 0.9408065 0.9415906 :EIG00116: 0.9425687 0.9441293 0.9464317 0.9487365 0.9563004 :EIG00121: 0.9573510 0.9704806 0.9788255 0.9804916 0.9876288 :EIG00126: 0.9973403 0.9980610 1.0031720 1.0154676 1.0240286 :EIG00131: 1.0615279 1.0707316 1.0828982 1.0844101 1.0887621 :EIG00136: 1.0958875 1.1121112 1.1207056 1.1397084 1.1682148 :EIG00141: 1.1740566 1.1857665 1.1871169 1.1901717 1.1984442 :EIG00146: 1.2023737 1.2133654 1.2177798 1.2202284 1.3605536 :EIG00151: 1.4330144 1.4345915 1.4929236 1.5251146 1.5647348 :EIG00156: 1.6578943 1.6631455 1.6922836 1.6976861 1.6987942 :EIG00161: 1.7074421 1.7125518 1.7271918 1.7559212 1.7776017 :EIG00166: 1.7824057 1.7872661 1.7909798 1.8018501 1.8268981 :EIG00171: 1.8410623 1.8625073 1.8735329 1.8864714 1.9159163 :EIG00176: 1.9336000 1.9500493 1.9566534 1.9665396 1.9916072 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.540040 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4777 0.0375 1.9805 1.9820 1.9829 0.2446 0.2740 0.4873 0.2884 0.1835 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4383 5.7787 -1.7147 0.0502 -0.5981 0.0056 -0.5887 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: 0.0852 0.3568 0.1668 0.3704 1.4275 0.6203 0.0319 0.3988 QXX QXY QYY QZZ UP TO R :VZZ001: -1.65568 1.87570 -1.25213 2.90781 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691973 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2206 0.3683 0.1682 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9430 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4495 0.2775 0.4549 0.3541 0.4338 0.1634 0.4655 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49226 -9.61191 1.70178 1.79048 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732718 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0051 0.0171 0.0041 1.3394 1.3297 1.3360 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6236 0.0427 -0.8103 0.0065 -1.2710 0.0018 -1.5265 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: 0.0141 0.3955 3.9624 0.4087 0.0106 0.6072 0.0023 0.5783 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56441 0.08653 -0.01009 0.57450 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729368 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3361 1.3360 1.3319 0.0030 0.0026 0.0029 0.0041 0.0033 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: 1.6903 -0.6253 0.0398 -0.8227 0.0061 -1.2966 0.0017 -1.5552 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: 0.0142 0.3918 3.9642 0.4092 0.0097 0.5930 0.0021 0.5608 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05557 -0.43707 -0.44123 0.38566 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.060973 :SUM : SUM OF EIGENVALUES = -75.076633882 :XSUM : SUM OF EIGENVALUES = -107.142855278 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24114395627 Phidc= 5.37644199355 Eimp-TrlogGimp= 2.30044795377 Tr(Sigma*G)/2-Phidc= -4.13529803728 = 8.73848384838 sum_i Sigma_oo(i)*n(i)/2= 4.42978817439 *n/2= 4.69819515224 :EORB -1.21575530552 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638353372 Ry :2S 001: 2S -38.327349781 Ry :2PP001: 2P* -31.795705004 Ry :2P 001: 2P -31.371635529 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.058510417 1.619646552 -10.939259467 0.000000000 :1S 002: 1S -2844.609131962 Ry :2S 002: 2S -451.593976868 Ry :2PP002: 2P* -425.808235477 Ry :2P 002: 2P -395.442905158 Ry :3S 002: 3S -95.598296625 Ry :3PP002: 3P* -84.732359582 Ry :3P 002: 3P -78.813844807 Ry :3DD002: 3D* -59.792138643 Ry :3D 002: 3D -58.525968674 Ry :4S 002: 4S -18.303429979 Ry :4PP002: 4P* -14.306584200 Ry :4P 002: 4P -13.048771046 Ry :4DD002: 4D* -6.500248916 Ry :4D 002: 4D -6.282111608 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.789709557 11.467585103 24.211217029 0.000000000 :1S 003: 1S -36.453380025 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.603566365 5.837992956 7.615089636 -15.938034056 :1S 004: 1S -36.456069182 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838155 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.605994 0.000000 8473.912927 8571.518921 :RTO002: 2 491.076145 0.000000 537553.491153 538044.567298 :RTO003: 3 14.975214 0.000000 304.059981 319.035195 :RTO004: 4 14.968863 0.000000 304.061420 319.030283 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3669442 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5400397 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903547 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327177 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293682 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05434 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3065654 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5416243 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901352 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327658 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294167 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013949 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001718 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000540 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000804 :DIS : CHARGE DISTANCE ( 0.0013949 for atom 1 spin 1) 0.0003563 :BIG check (qbig,qrms,qtot) 0.465D-03 0.446D-03 0.356D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.190969820566437E-009 20 :PLANE: INTERSTITIAL TOTAL 55.60462 DISTAN 0.168D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.111D-01 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.259D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 139 :INFO : Bounds 0.602D-01 0.200D+00 0.140D+01 0.602D-01 :DIRM : MEMORY 8/8 RESCALE 2.590 RED 1.069 PRED 0.069 NEXT 0.071 :INFO : DMIXM and Projections 0.602D-01 0.715D-01 :DIRP : |BROYD|= 0.235D-03 |PRATT|= 0.298D-03 ANGLE= 109.1 DEGREES :DIRB : |BROYD|= 0.527D-03 |PRATT|= 0.749D-03 ANGLE= 86.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3068271 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5416061 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901169 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327518 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294092 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74413547 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 2.458 -2.233 -1.028 0.000 partial forces :FOR003: 3.ATOM 29.357 -28.634 -6.475 0.000 partial forces :FOR004: 4.ATOM 27.673 -11.200 -18.670 17.083 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.028 0.000 -2.233 partial forces :FCA003: 3.ATOM -6.475 0.000 -28.634 partial forces :FCA004: 4.ATOM -11.200 -18.670 17.083 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.028049402 0.000000000 -2.233107163 partial forces :FGL003: 3.ATOM -6.475002189 0.000000000 -28.633578328 partial forces :FGL004: 4.ATOM -11.199691734 -18.669537237 17.082972980 partial forces ------- LaTiO3.scf0 -------- --------- :ITE162:162. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23804E+00 :EFG001: EFG = -3.34423 *10**21 V / m**2 V20 TOT/SRF= 2.53640 0.06091 V22 TOT/SRF= -0.20255 -0.01102 V22M TOT/SRF= 1.86708 0.02355 V21 TOT/SRF= -0.06447 0.00302 V21M TOT/SRF= -0.23136 -0.01118 -1.66694 1.86708 -0.06447 -3.34423 0.00000 0.00000 1.86708 -1.26184 -0.23136 0.00000 0.39537 0.00000 -0.06447 -0.23136 2.92878 0.00000 0.00000 2.94886 MAIN DIRECTIONS OF THE EFG 1.0000 0.9018 -0.0441 -0.8991 1.0000 -0.0745 -0.0229 0.1143 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.1 :ETA001: ASYMM. ETA = 0.76355 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25887E+00 :EFG002: EFG = -10.86933 *10**21 V / m**2 V20 TOT/SRF= 1.55220 0.00561 V22 TOT/SRF= -2.59892 -0.00723 V22M TOT/SRF= -9.62858 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49509 -9.62858 0.00000 -10.86933 0.00000 0.00000 -9.62858 1.70276 0.00000 0.00000 9.07700 0.00000 0.00000 0.00000 1.79233 0.00000 0.00000 1.79233 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7659 0.0000 0.7659 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67020 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71701E+00 :EFG003: EFG = 1.40690 *10**21 V / m**2 V20 TOT/SRF= 1.21841 0.64322 V22 TOT/SRF= -0.15748 0.10619 V22M TOT/SRF= 0.15786 0.06223 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86093 0.15786 0.00000 -0.92643 0.00000 0.00000 0.15786 -0.54597 0.00000 0.00000 -0.48047 0.00000 0.00000 0.00000 1.40690 0.00000 0.00000 1.40690 MAIN DIRECTIONS OF THE EFG 1.0000 0.4149 0.0000 -0.4149 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.5 :ETA003: ASYMM. ETA = 0.31698 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71702E+00 :EFG004: EFG = -1.49852 *10**21 V / m**2 V20 TOT/SRF= 0.51007 0.15823 V22 TOT/SRF= 0.58107 0.29777 V22M TOT/SRF= -0.36713 0.05894 V21 TOT/SRF= 0.90093 0.55323 V21M TOT/SRF= 0.76016 -0.02859 0.28658 -0.36713 0.90093 1.41104 0.00000 0.00000 -0.36713 -0.87557 0.76016 0.00000 0.08748 0.00000 0.90093 0.76016 0.58898 0.00000 0.00000 -1.49852 MAIN DIRECTIONS OF THE EFG 0.7310 1.0000 0.4979 0.2151 -0.8192 1.0000 1.0000 -0.5548 -0.5790 :ANG004: ANGLE WITH OLD X-AXIS = 56.8 :ETA004: ASYMM. ETA = 0.88325 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.949285407 -3.676622878 10.313549105 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.428618297 -39.982400698 -30.731956947 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.521210466 -17.009555539 -26.308472339 33.026048898 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1728678E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1728678E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087307E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087307E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9130487E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9130487E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8156439E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8156439E-03 :DEN : DENSITY INTEGRAL = -29861.90961221 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92192 -0.92192 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31431 -0.31431 :VZERO:v0,v0c,v0x -1.81618 -0.92192 -0.89426 v5,v5c,v5x -1.81618 -0.92192 -0.89426 :VZERY:v0,v0c,v0x -1.23933 -0.31431 -0.92501 v5,v5c,v5x -1.23933 -0.31431 -0.92501 :VZERX:v0,v0c,v0x -1.85381 -0.95647 -0.89734 v5,v5c,v5x -1.85381 -0.95647 -0.89734 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5255 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= -1.7878 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 179 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 187 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 199 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6020 E(BOTTOM)= -1.531 E(TOP)= 0.327 1 2 203 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 192 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4698947 -3.4695727 -3.4692765 -3.4689714 -1.7492240 :EIG00006: -1.7488952 -1.7444400 -1.7441272 -1.7344286 -1.7343633 :EIG00011: -1.7314664 -1.7297076 -1.7177106 -1.7150759 -1.7150027 :EIG00016: -1.7123448 -1.6527015 -1.6465398 -1.6450252 -1.6419761 :EIG00021: -0.7231617 -0.6789129 -0.6739944 -0.6598897 -0.6570776 :EIG00026: -0.6527577 -0.6377000 -0.6346318 -0.6218404 -0.6180231 :EIG00031: -0.6049522 -0.6033224 -0.4586636 -0.4570264 -0.4540485 :EIG00036: -0.4507369 -0.4392413 -0.4322312 -0.4301825 -0.4277652 :EIG00041: -0.4252665 -0.3979842 -0.3787342 -0.3766163 0.2629149 :EIG00046: 0.2637394 0.2751054 0.2881986 0.3223301 0.3241886 :EIG00051: 0.3267193 0.3513378 0.3530703 0.3568315 0.3612994 :EIG00056: 0.3640143 0.3747814 0.3795445 0.3855022 0.3903579 :EIG00061: 0.3951380 0.3981980 0.4059893 0.4256287 0.4461716 :EIG00066: 0.4505477 0.4536378 0.4666290 0.4715685 0.4741637 :EIG00071: 0.4910822 0.5030897 0.5074264 0.5101463 0.5156574 :EIG00076: 0.5200116 0.5319135 0.5421736 0.5468226 0.5504291 :EIG00081: 0.7719811 0.7753672 0.7810741 0.7976873 0.8556066 :EIG00086: 0.8656012 0.8793812 0.8839296 0.8908858 0.8923175 :EIG00091: 0.8952940 0.8959661 0.9011917 0.9026792 0.9046667 :EIG00096: 0.9105445 0.9123922 0.9150880 0.9174294 0.9202389 :EIG00101: 0.9204486 0.9224961 0.9236762 0.9255574 0.9260232 :EIG00106: 0.9293654 0.9317361 0.9318939 0.9336679 0.9348495 :EIG00111: 0.9353538 0.9366172 0.9378647 0.9407924 0.9415766 :EIG00116: 0.9425539 0.9441140 0.9464171 0.9487282 0.9562942 :EIG00121: 0.9573411 0.9704734 0.9788229 0.9804896 0.9876288 :EIG00126: 0.9973374 0.9980569 1.0031702 1.0154674 1.0240250 :EIG00131: 1.0615259 1.0707283 1.0828942 1.0844115 1.0887597 :EIG00136: 1.0958857 1.1121090 1.1207035 1.1397045 1.1682099 :EIG00141: 1.1740513 1.1857655 1.1871137 1.1901705 1.1984435 :EIG00146: 1.2023738 1.2133617 1.2177761 1.2202239 1.3605524 :EIG00151: 1.4330134 1.4345897 1.4929228 1.5251136 1.5647336 :EIG00156: 1.6578932 1.6631449 1.6922825 1.6976856 1.6987935 :EIG00161: 1.7074409 1.7125510 1.7271904 1.7559210 1.7776013 :EIG00166: 1.7824039 1.7872652 1.7909796 1.8018486 1.8268960 :EIG00171: 1.8410599 1.8625068 1.8735321 1.8864700 1.9159146 :EIG00176: 1.9335985 1.9500503 1.9566523 1.9665398 1.9916057 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.540024 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9454 1.4777 0.0375 1.9805 1.9820 1.9829 0.2446 0.2740 0.4873 0.2884 0.1835 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4383 5.7787 -1.7147 0.0502 -0.5981 0.0056 -0.5887 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: 0.0852 0.3569 0.1668 0.3703 1.4275 0.6203 0.0319 0.3988 QXX QXY QYY QZZ UP TO R :VZZ001: -1.65609 1.87548 -1.25187 2.90796 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.692013 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2206 0.3683 0.1682 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9431 -0.4499 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4495 0.2775 0.4549 0.3541 0.4337 0.1635 0.4655 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49251 -9.61183 1.70192 1.79059 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732711 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0051 0.0171 0.0041 1.3394 1.3297 1.3360 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6236 0.0427 -0.8103 0.0065 -1.2710 0.0018 -1.5265 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: 0.0141 0.3956 3.9623 0.4088 0.0106 0.6072 0.0023 0.5783 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56440 0.08653 -0.01005 0.57444 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729374 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3361 1.3360 1.3319 0.0030 0.0026 0.0029 0.0041 0.0033 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: 1.6903 -0.6253 0.0398 -0.8227 0.0061 -1.2966 0.0017 -1.5552 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: 0.0142 0.3919 3.9642 0.4092 0.0097 0.5930 0.0021 0.5608 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05552 -0.43710 -0.44120 0.38568 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.060991 :SUM : SUM OF EIGENVALUES = -75.076672254 :XSUM : SUM OF EIGENVALUES = -107.142760190 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24114395627 Phidc= 5.37644199355 Eimp-TrlogGimp= 2.30044795377 Tr(Sigma*G)/2-Phidc= -4.13529803728 = 8.73848384838 sum_i Sigma_oo(i)*n(i)/2= 4.42978817439 *n/2= 4.69819515224 :EORB -1.21575530552 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638339049 Ry :2S 001: 2S -38.327344932 Ry :2PP001: 2P* -31.795698931 Ry :2P 001: 2P -31.371629534 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.390148665 1.478881252 -11.293732636 0.000000000 :1S 002: 1S -2844.609151368 Ry :2S 002: 2S -451.593999210 Ry :2PP002: 2P* -425.808257268 Ry :2P 002: 2P -395.442927153 Ry :3S 002: 3S -95.598323022 Ry :3PP002: 3P* -84.732385806 Ry :3P 002: 3P -78.813871154 Ry :3DD002: 3D* -59.792164563 Ry :3D 002: 3D -58.525994650 Ry :4S 002: 4S -18.303454175 Ry :4PP002: 4P* -14.306607995 Ry :4P 002: 4P -13.048794392 Ry :4DD002: 4D* -6.500271172 Ry :4D 002: 4D -6.282133709 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.780170756 11.418125959 24.224036519 0.000000000 :1S 003: 1S -36.453376684 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.589926324 5.828549222 7.612699978 -15.926712584 :1S 004: 1S -36.456061202 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838157 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.606047 0.000000 8473.912810 8571.518856 :RTO002: 2 491.079457 0.000000 537553.491140 538044.570597 :RTO003: 3 14.975189 0.000000 304.059978 319.035168 :RTO004: 4 14.969065 0.000000 304.061413 319.030478 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3669673 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5400242 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903942 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327106 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293742 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05448 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3068271 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5416061 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901169 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327518 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294092 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014033 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002211 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000642 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000827 :DIS : CHARGE DISTANCE ( 0.0014033 for atom 1 spin 1) 0.0003708 :BIG check (qbig,qrms,qtot) 0.468D-03 0.451D-03 0.371D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.175792198043398E-009 20 :PLANE: INTERSTITIAL TOTAL 55.60445 DISTAN 0.168D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.112D-01 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.256D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 140 :INFO : Bounds 0.599D-01 0.200D+00 0.141D+01 0.599D-01 :DIRM : MEMORY 8/8 RESCALE 2.557 RED 1.005 PRED 0.071 NEXT 0.071 :INFO : DMIXM and Projections 0.599D-01 0.709D-01 :DIRP : |BROYD|= 0.103D-04 |PRATT|= 0.292D-03 ANGLE= 61.9 DEGREES :DIRB : |BROYD|= 0.326D-04 |PRATT|= 0.747D-03 ANGLE= 109.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3068188 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5416071 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901174 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327521 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294094 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74413463 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 2.406 -2.198 -0.980 0.000 partial forces :FOR003: 3.ATOM 29.296 -28.564 -6.508 0.000 partial forces :FOR004: 4.ATOM 27.694 -11.181 -18.696 17.099 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.980 0.000 -2.198 partial forces :FCA003: 3.ATOM -6.508 0.000 -28.564 partial forces :FCA004: 4.ATOM -11.181 -18.696 17.099 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 -0.980183531 0.000000000 -2.197741626 partial forces :FGL003: 3.ATOM -6.507920428 0.000000000 -28.564274739 partial forces :FGL004: 4.ATOM -11.181006317 -18.695772361 17.099336314 partial forces ------- LaTiO3.scf0 -------- --------- :ITE163:163. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23804E+00 :EFG001: EFG = -3.34428 *10**21 V / m**2 V20 TOT/SRF= 2.53646 0.06091 V22 TOT/SRF= -0.20257 -0.01102 V22M TOT/SRF= 1.86709 0.02355 V21 TOT/SRF= -0.06450 0.00302 V21M TOT/SRF= -0.23134 -0.01118 -1.66700 1.86709 -0.06450 -3.34428 0.00000 0.00000 1.86709 -1.26185 -0.23134 0.00000 0.39535 0.00000 -0.06450 -0.23134 2.92885 0.00000 0.00000 2.94893 MAIN DIRECTIONS OF THE EFG 1.0000 0.9017 -0.0441 -0.8991 1.0000 -0.0745 -0.0229 0.1143 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.1 :ETA001: ASYMM. ETA = 0.76357 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25887E+00 :EFG002: EFG = -10.86935 *10**21 V / m**2 V20 TOT/SRF= 1.55220 0.00561 V22 TOT/SRF= -2.59897 -0.00723 V22M TOT/SRF= -9.62859 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49513 -9.62859 0.00000 -10.86935 0.00000 0.00000 -9.62859 1.70281 0.00000 0.00000 9.07702 0.00000 0.00000 0.00000 1.79233 0.00000 0.00000 1.79233 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7659 0.0000 0.7659 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67021 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71701E+00 :EFG003: EFG = 1.40697 *10**21 V / m**2 V20 TOT/SRF= 1.21848 0.64322 V22 TOT/SRF= -0.15747 0.10619 V22M TOT/SRF= 0.15786 0.06223 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86095 0.15786 0.00000 -0.92646 0.00000 0.00000 0.15786 -0.54602 0.00000 0.00000 -0.48052 0.00000 0.00000 0.00000 1.40697 0.00000 0.00000 1.40697 MAIN DIRECTIONS OF THE EFG 1.0000 0.4149 0.0000 -0.4149 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.5 :ETA003: ASYMM. ETA = 0.31695 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71702E+00 :EFG004: EFG = -1.49855 *10**21 V / m**2 V20 TOT/SRF= 0.51010 0.15823 V22 TOT/SRF= 0.58110 0.29777 V22M TOT/SRF= -0.36713 0.05894 V21 TOT/SRF= 0.90099 0.55323 V21M TOT/SRF= 0.76016 -0.02859 0.28660 -0.36713 0.90099 1.41112 0.00000 0.00000 -0.36713 -0.87561 0.76016 0.00000 0.08744 0.00000 0.90099 0.76016 0.58901 0.00000 0.00000 -1.49855 MAIN DIRECTIONS OF THE EFG 0.7310 1.0000 0.4979 0.2151 -0.8192 1.0000 1.0000 -0.5548 -0.5790 :ANG004: ANGLE WITH OLD X-AXIS = 56.8 :ETA004: ASYMM. ETA = 0.88331 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.946456146 -3.681321861 10.308868586 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.431744859 -39.987431661 -30.730541789 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.522054463 -17.011191937 -26.308568171 33.026293044 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1728682E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1728682E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087301E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087301E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9130384E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9130384E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8156342E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8156342E-03 :DEN : DENSITY INTEGRAL = -29861.90993389 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92192 -0.92192 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31431 -0.31431 :VZERO:v0,v0c,v0x -1.81618 -0.92192 -0.89426 v5,v5c,v5x -1.81618 -0.92192 -0.89426 :VZERY:v0,v0c,v0x -1.23933 -0.31431 -0.92501 v5,v5c,v5x -1.23933 -0.31431 -0.92501 :VZERX:v0,v0c,v0x -1.85381 -0.95647 -0.89734 v5,v5c,v5x -1.85381 -0.95647 -0.89734 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5255 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 184 LOCAL ORBITAL :E1_0001: E( 1)= -1.7878 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 173 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 185 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 199 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6020 E(BOTTOM)= -1.531 E(TOP)= 0.327 1 2 199 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 191 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4698936 -3.4695716 -3.4692754 -3.4689703 -1.7492231 :EIG00006: -1.7488943 -1.7444391 -1.7441263 -1.7344275 -1.7343623 :EIG00011: -1.7314653 -1.7297065 -1.7177095 -1.7150747 -1.7150015 :EIG00016: -1.7123436 -1.6527011 -1.6465394 -1.6450248 -1.6419757 :EIG00021: -0.7231617 -0.6789129 -0.6739944 -0.6598897 -0.6570776 :EIG00026: -0.6527576 -0.6377001 -0.6346319 -0.6218404 -0.6180231 :EIG00031: -0.6049523 -0.6033224 -0.4586634 -0.4570261 -0.4540482 :EIG00036: -0.4507366 -0.4392410 -0.4322309 -0.4301822 -0.4277649 :EIG00041: -0.4252662 -0.3979840 -0.3787340 -0.3766161 0.2629149 :EIG00046: 0.2637394 0.2751054 0.2881986 0.3223301 0.3241887 :EIG00051: 0.3267193 0.3513378 0.3530703 0.3568314 0.3612993 :EIG00056: 0.3640144 0.3747815 0.3795445 0.3855022 0.3903579 :EIG00061: 0.3951380 0.3981980 0.4059893 0.4256288 0.4461717 :EIG00066: 0.4505477 0.4536378 0.4666290 0.4715686 0.4741637 :EIG00071: 0.4910822 0.5030897 0.5074264 0.5101463 0.5156572 :EIG00076: 0.5200115 0.5319135 0.5421735 0.5468226 0.5504290 :EIG00081: 0.7719817 0.7753677 0.7810747 0.7976880 0.8556072 :EIG00086: 0.8656019 0.8793817 0.8839302 0.8908863 0.8923181 :EIG00091: 0.8952947 0.8959668 0.9011923 0.9026798 0.9046673 :EIG00096: 0.9105450 0.9123928 0.9150886 0.9174301 0.9202394 :EIG00101: 0.9204493 0.9224967 0.9236769 0.9255581 0.9260239 :EIG00106: 0.9293660 0.9317367 0.9318945 0.9336685 0.9348501 :EIG00111: 0.9353545 0.9366179 0.9378653 0.9407930 0.9415772 :EIG00116: 0.9425546 0.9441146 0.9464178 0.9487289 0.9562948 :EIG00121: 0.9573417 0.9704740 0.9788234 0.9804901 0.9876295 :EIG00126: 0.9973378 0.9980572 1.0031705 1.0154679 1.0240252 :EIG00131: 1.0615261 1.0707285 1.0828944 1.0844121 1.0887600 :EIG00136: 1.0958859 1.1121093 1.1207039 1.1397049 1.1682101 :EIG00141: 1.1740515 1.1857661 1.1871139 1.1901711 1.1984438 :EIG00146: 1.2023743 1.2133619 1.2177763 1.2202241 1.3605525 :EIG00151: 1.4330134 1.4345898 1.4929229 1.5251136 1.5647337 :EIG00156: 1.6578934 1.6631450 1.6922827 1.6976857 1.6987936 :EIG00161: 1.7074410 1.7125511 1.7271905 1.7559211 1.7776014 :EIG00166: 1.7824040 1.7872654 1.7909796 1.8018487 1.8268962 :EIG00171: 1.8410601 1.8625069 1.8735322 1.8864702 1.9159148 :EIG00176: 1.9335986 1.9500503 1.9566524 1.9665398 1.9916058 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.540000 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9454 1.4777 0.0375 1.9805 1.9820 1.9829 0.2446 0.2740 0.4872 0.2884 0.1835 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4383 5.7787 -1.7147 0.0502 -0.5981 0.0056 -0.5887 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: 0.0852 0.3569 0.1668 0.3703 1.4275 0.6203 0.0319 0.3988 QXX QXY QYY QZZ UP TO R :VZZ001: -1.65606 1.87547 -1.25186 2.90792 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.692005 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2206 0.3683 0.1682 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9431 -0.4499 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4495 0.2775 0.4549 0.3541 0.4337 0.1635 0.4655 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49251 -9.61184 1.70191 1.79060 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732711 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0051 0.0171 0.0041 1.3394 1.3297 1.3360 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6236 0.0427 -0.8103 0.0065 -1.2710 0.0018 -1.5265 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: 0.0141 0.3956 3.9623 0.4088 0.0106 0.6072 0.0023 0.5783 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56439 0.08654 -0.01004 0.57443 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729376 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3361 1.3360 1.3319 0.0030 0.0026 0.0029 0.0041 0.0033 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: 1.6903 -0.6253 0.0398 -0.8227 0.0061 -1.2966 0.0017 -1.5552 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: 0.0142 0.3919 3.9642 0.4092 0.0097 0.5930 0.0021 0.5608 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05552 -0.43710 -0.44120 0.38567 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.060980 :SUM : SUM OF EIGENVALUES = -75.076635746 :XSUM : SUM OF EIGENVALUES = -107.142711469 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24114395627 Phidc= 5.37644199355 Eimp-TrlogGimp= 2.30044795377 Tr(Sigma*G)/2-Phidc= -4.13529803728 = 8.73848384838 sum_i Sigma_oo(i)*n(i)/2= 4.42978817439 *n/2= 4.69819515224 :EORB -1.21575530552 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638335698 Ry :2S 001: 2S -38.327342618 Ry :2PP001: 2P* -31.795696498 Ry :2P 001: 2P -31.371627109 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.386694904 1.482516166 -11.289772657 0.000000000 :1S 002: 1S -2844.609150515 Ry :2S 002: 2S -451.593998253 Ry :2PP002: 2P* -425.808256330 Ry :2P 002: 2P -395.442926208 Ry :3S 002: 3S -95.598321950 Ry :3PP002: 3P* -84.732384738 Ry :3P 002: 3P -78.813870084 Ry :3DD002: 3D* -59.792163503 Ry :3D 002: 3D -58.525993588 Ry :4S 002: 4S -18.303453227 Ry :4PP002: 4P* -14.306607065 Ry :4P 002: 4P -13.048793483 Ry :4DD002: 4D* -6.500270311 Ry :4D 002: 4D -6.282132855 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.780418261 11.420116232 24.223371927 0.000000000 :1S 003: 1S -36.453376827 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.590622879 5.829013532 7.612953914 -15.927234317 :1S 004: 1S -36.456061469 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838156 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.606064 0.000000 8473.912797 8571.518861 :RTO002: 2 491.078750 0.000000 537553.491128 538044.569878 :RTO003: 3 14.975189 0.000000 304.059979 319.035167 :RTO004: 4 14.969071 0.000000 304.061413 319.030484 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3669661 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5399995 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903864 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327111 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293755 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05436 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3068188 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5416071 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901174 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327521 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294094 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014308 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002159 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000636 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000813 :DIS : CHARGE DISTANCE ( 0.0014308 for atom 1 spin 1) 0.0003746 :BIG check (qbig,qrms,qtot) 0.477D-03 0.459D-03 0.375D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.250510959493428E-009 20 :PLANE: INTERSTITIAL TOTAL 55.60447 DISTAN 0.171D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.114D-01 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.252D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 141 :INFO : Bounds 0.589D-01 0.200D+00 0.141D+01 0.589D-01 :DIRM : MEMORY 8/8 RESCALE 2.520 RED 1.017 PRED 0.071 NEXT 0.071 :INFO : DMIXM and Projections 0.589D-01 0.707D-01 :DIRP : |BROYD|= 0.519D-04 |PRATT|= 0.288D-03 ANGLE= 63.3 DEGREES :DIRB : |BROYD|= 0.119D-03 |PRATT|= 0.745D-03 ANGLE= 89.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3068345 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5416072 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901156 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327520 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294083 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74414400 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 2.408 -2.199 -0.981 0.000 partial forces :FOR003: 3.ATOM 29.299 -28.567 -6.507 0.000 partial forces :FOR004: 4.ATOM 27.694 -11.182 -18.696 17.099 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.981 0.000 -2.199 partial forces :FCA003: 3.ATOM -6.507 0.000 -28.567 partial forces :FCA004: 4.ATOM -11.182 -18.696 17.099 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 -0.980904071 0.000000000 -2.198805695 partial forces :FGL003: 3.ATOM -6.507169862 0.000000000 -28.567315429 partial forces :FGL004: 4.ATOM -11.182178405 -18.695614257 17.099058727 partial forces ------- LaTiO3.scf0 -------- --------- :ITE164:164. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23804E+00 :EFG001: EFG = -3.34425 *10**21 V / m**2 V20 TOT/SRF= 2.53642 0.06092 V22 TOT/SRF= -0.20250 -0.01102 V22M TOT/SRF= 1.86709 0.02355 V21 TOT/SRF= -0.06452 0.00302 V21M TOT/SRF= -0.23141 -0.01118 -1.66690 1.86709 -0.06452 -3.34425 0.00000 0.00000 1.86709 -1.26190 -0.23141 0.00000 0.39535 0.00000 -0.06452 -0.23141 2.92880 0.00000 0.00000 2.94890 MAIN DIRECTIONS OF THE EFG 1.0000 0.9018 -0.0441 -0.8992 1.0000 -0.0745 -0.0229 0.1143 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.1 :ETA001: ASYMM. ETA = 0.76356 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25887E+00 :EFG002: EFG = -10.86931 *10**21 V / m**2 V20 TOT/SRF= 1.55216 0.00561 V22 TOT/SRF= -2.59878 -0.00723 V22M TOT/SRF= -9.62863 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49492 -9.62863 0.00000 -10.86931 0.00000 0.00000 -9.62863 1.70265 0.00000 0.00000 9.07703 0.00000 0.00000 0.00000 1.79228 0.00000 0.00000 1.79228 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7659 0.0000 0.7659 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67021 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71701E+00 :EFG003: EFG = 1.40707 *10**21 V / m**2 V20 TOT/SRF= 1.21856 0.64322 V22 TOT/SRF= -0.15734 0.10620 V22M TOT/SRF= 0.15782 0.06223 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86087 0.15782 0.00000 -0.92639 0.00000 0.00000 0.15782 -0.54620 0.00000 0.00000 -0.48068 0.00000 0.00000 0.00000 1.40707 0.00000 0.00000 1.40707 MAIN DIRECTIONS OF THE EFG 1.0000 0.4151 0.0000 -0.4151 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.5 :ETA003: ASYMM. ETA = 0.31676 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71702E+00 :EFG004: EFG = -1.49855 *10**21 V / m**2 V20 TOT/SRF= 0.51005 0.15823 V22 TOT/SRF= 0.58113 0.29777 V22M TOT/SRF= -0.36712 0.05894 V21 TOT/SRF= 0.90102 0.55323 V21M TOT/SRF= 0.76013 -0.02859 0.28666 -0.36712 0.90102 1.41113 0.00000 0.00000 -0.36712 -0.87561 0.76013 0.00000 0.08742 0.00000 0.90102 0.76013 0.58896 0.00000 0.00000 -1.49855 MAIN DIRECTIONS OF THE EFG 0.7311 1.0000 0.4979 0.2150 -0.8192 1.0000 1.0000 -0.5549 -0.5790 :ANG004: ANGLE WITH OLD X-AXIS = 56.8 :ETA004: ASYMM. ETA = 0.88332 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.868027711 -3.590416520 10.257823138 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.436967468 -39.996512614 -30.727295132 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.529781013 -17.016432198 -26.316197465 33.028165939 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1728695E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1728695E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087313E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087313E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9130417E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9130417E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8156369E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8156369E-03 :DEN : DENSITY INTEGRAL = -29861.90886931 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92192 -0.92192 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31431 -0.31431 :VZERO:v0,v0c,v0x -1.81618 -0.92192 -0.89426 v5,v5c,v5x -1.81618 -0.92192 -0.89426 :VZERY:v0,v0c,v0x -1.23933 -0.31431 -0.92502 v5,v5c,v5x -1.23933 -0.31431 -0.92502 :VZERX:v0,v0c,v0x -1.85381 -0.95647 -0.89734 v5,v5c,v5x -1.85381 -0.95647 -0.89734 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5255 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 186 LOCAL ORBITAL :E1_0001: E( 1)= -1.7878 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 175 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 187 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 200 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 99 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6020 E(BOTTOM)= -1.531 E(TOP)= 0.327 1 2 199 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 189 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4698931 -3.4695711 -3.4692748 -3.4689697 -1.7492233 :EIG00006: -1.7488946 -1.7444394 -1.7441266 -1.7344269 -1.7343617 :EIG00011: -1.7314646 -1.7297058 -1.7177084 -1.7150735 -1.7150005 :EIG00016: -1.7123425 -1.6527019 -1.6465402 -1.6450257 -1.6419765 :EIG00021: -0.7231618 -0.6789127 -0.6739942 -0.6598895 -0.6570772 :EIG00026: -0.6527574 -0.6377002 -0.6346318 -0.6218403 -0.6180227 :EIG00031: -0.6049523 -0.6033220 -0.4586639 -0.4570265 -0.4540486 :EIG00036: -0.4507371 -0.4392416 -0.4322313 -0.4301826 -0.4277652 :EIG00041: -0.4252666 -0.3979845 -0.3787344 -0.3766166 0.2629151 :EIG00046: 0.2637395 0.2751054 0.2881991 0.3223301 0.3241890 :EIG00051: 0.3267193 0.3513380 0.3530705 0.3568315 0.3612994 :EIG00056: 0.3640146 0.3747818 0.3795448 0.3855023 0.3903581 :EIG00061: 0.3951383 0.3981982 0.4059894 0.4256294 0.4461721 :EIG00066: 0.4505482 0.4536382 0.4666293 0.4715690 0.4741639 :EIG00071: 0.4910825 0.5030900 0.5074267 0.5101463 0.5156572 :EIG00076: 0.5200115 0.5319136 0.5421735 0.5468228 0.5504292 :EIG00081: 0.7719821 0.7753682 0.7810751 0.7976883 0.8556073 :EIG00086: 0.8656020 0.8793817 0.8839300 0.8908852 0.8923175 :EIG00091: 0.8952937 0.8959656 0.9011909 0.9026790 0.9046654 :EIG00096: 0.9105434 0.9123912 0.9150866 0.9174278 0.9202374 :EIG00101: 0.9204470 0.9224947 0.9236749 0.9255567 0.9260217 :EIG00106: 0.9293641 0.9317348 0.9318925 0.9336670 0.9348480 :EIG00111: 0.9353524 0.9366162 0.9378632 0.9407913 0.9415754 :EIG00116: 0.9425526 0.9441124 0.9464159 0.9487279 0.9562945 :EIG00121: 0.9573405 0.9704733 0.9788234 0.9804902 0.9876297 :EIG00126: 0.9973379 0.9980569 1.0031706 1.0154680 1.0240251 :EIG00131: 1.0615261 1.0707285 1.0828945 1.0844124 1.0887601 :EIG00136: 1.0958858 1.1121095 1.1207040 1.1397051 1.1682100 :EIG00141: 1.1740515 1.1857663 1.1871139 1.1901714 1.1984439 :EIG00146: 1.2023744 1.2133619 1.2177763 1.2202241 1.3605526 :EIG00151: 1.4330135 1.4345898 1.4929231 1.5251139 1.5647339 :EIG00156: 1.6578936 1.6631448 1.6922828 1.6976860 1.6987939 :EIG00161: 1.7074413 1.7125513 1.7271905 1.7559214 1.7776016 :EIG00166: 1.7824041 1.7872656 1.7909799 1.8018491 1.8268963 :EIG00171: 1.8410604 1.8625072 1.8735325 1.8864704 1.9159149 :EIG00176: 1.9335987 1.9500508 1.9566527 1.9665401 1.9916060 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.540183 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4777 0.0375 1.9805 1.9821 1.9830 0.2446 0.2740 0.4872 0.2884 0.1835 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4383 5.7789 -1.7147 0.0502 -0.5981 0.0056 -0.5887 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: 0.0852 0.3569 0.1667 0.3703 1.4275 0.6203 0.0319 0.3988 QXX QXY QYY QZZ UP TO R :VZZ001: -1.65606 1.87548 -1.25186 2.90792 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691903 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3683 0.1682 1.7425 1.7390 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9429 -0.4499 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4495 0.2775 0.4549 0.3541 0.4337 0.1635 0.4655 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49257 -9.61194 1.70190 1.79067 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732708 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0051 0.0171 0.0041 1.3394 1.3297 1.3360 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6236 0.0427 -0.8103 0.0065 -1.2710 0.0018 -1.5265 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: 0.0141 0.3956 3.9623 0.4088 0.0106 0.6072 0.0023 0.5783 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56440 0.08654 -0.01001 0.57441 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729376 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3361 1.3360 1.3319 0.0030 0.0026 0.0029 0.0041 0.0033 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: 1.6903 -0.6253 0.0398 -0.8227 0.0061 -1.2966 0.0017 -1.5552 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: 0.0142 0.3919 3.9642 0.4092 0.0097 0.5930 0.0021 0.5608 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05553 -0.43710 -0.44119 0.38566 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.060974 :SUM : SUM OF EIGENVALUES = -75.076620083 :XSUM : SUM OF EIGENVALUES = -107.142673388 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24114395627 Phidc= 5.37644199355 Eimp-TrlogGimp= 2.30044795377 Tr(Sigma*G)/2-Phidc= -4.13529803728 = 8.73848384838 sum_i Sigma_oo(i)*n(i)/2= 4.42978817439 *n/2= 4.69819515224 :EORB -1.21575530552 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638337144 Ry :2S 001: 2S -38.327342882 Ry :2PP001: 2P* -31.795696887 Ry :2P 001: 2P -31.371627488 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.329018882 1.400358451 -11.242137921 0.000000000 :1S 002: 1S -2844.609158680 Ry :2S 002: 2S -451.594005956 Ry :2PP002: 2P* -425.808264140 Ry :2P 002: 2P -395.442933980 Ry :3S 002: 3S -95.598328378 Ry :3PP002: 3P* -84.732391232 Ry :3P 002: 3P -78.813876501 Ry :3DD002: 3D* -59.792170121 Ry :3D 002: 3D -58.526000181 Ry :4S 002: 4S -18.303457430 Ry :4PP002: 4P* -14.306611153 Ry :4P 002: 4P -13.048797416 Ry :4DD002: 4D* -6.500273935 Ry :4D 002: 4D -6.282136429 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.780088613 11.422791030 24.221746246 0.000000000 :1S 003: 1S -36.453376719 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.593648751 5.830425074 7.615568161 -15.928999935 :1S 004: 1S -36.456062009 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838157 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.606076 0.000000 8473.912817 8571.518893 :RTO002: 2 491.080392 0.000000 537553.491623 538044.572015 :RTO003: 3 14.975162 0.000000 304.059981 319.035143 :RTO004: 4 14.969075 0.000000 304.061415 319.030490 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3669566 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5401828 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902848 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327077 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293765 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05467 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3068345 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5416072 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901156 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327520 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294083 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012456 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001768 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000661 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000797 :DIS : CHARGE DISTANCE ( 0.0012456 for atom 1 spin 1) 0.0003296 :BIG check (qbig,qrms,qtot) 0.415D-03 0.400D-03 0.330D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.027275533862473E-009 20 :PLANE: INTERSTITIAL TOTAL 55.60455 DISTAN 0.162D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.100D-01 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.248D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 142 :INFO : Bounds 0.661D-01 0.200D+00 0.126D+01 0.661D-01 :DIRM : MEMORY 8/8 RESCALE 2.477 RED 0.891 PRED 0.071 NEXT 0.079 :INFO : DMIXM and Projections 0.661D-01 0.791D-01 :DIRP : |BROYD|= 0.117D-04 |PRATT|= 0.301D-03 ANGLE= 56.7 DEGREES :DIRB : |BROYD|= 0.323D-04 |PRATT|= 0.744D-03 ANGLE= 94.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3068430 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5416073 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901133 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327521 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294082 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74415135 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 2.401 -2.190 -0.984 0.000 partial forces :FOR003: 3.ATOM 29.305 -28.574 -6.506 0.000 partial forces :FOR004: 4.ATOM 27.699 -11.186 -18.701 17.099 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.984 0.000 -2.190 partial forces :FCA003: 3.ATOM -6.506 0.000 -28.574 partial forces :FCA004: 4.ATOM -11.186 -18.701 17.099 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 -0.984314783 0.000000000 -2.190058069 partial forces :FGL003: 3.ATOM -6.505548886 0.000000000 -28.573721584 partial forces :FGL004: 4.ATOM -11.186007124 -18.700629304 17.099166004 partial forces ------- LaTiO3.scf0 -------- --------- :ITE165:165. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23804E+00 :EFG001: EFG = -3.34423 *10**21 V / m**2 V20 TOT/SRF= 2.53640 0.06092 V22 TOT/SRF= -0.20247 -0.01102 V22M TOT/SRF= 1.86708 0.02355 V21 TOT/SRF= -0.06452 0.00302 V21M TOT/SRF= -0.23142 -0.01118 -1.66686 1.86708 -0.06452 -3.34423 0.00000 0.00000 1.86708 -1.26193 -0.23142 0.00000 0.39535 0.00000 -0.06452 -0.23142 2.92879 0.00000 0.00000 2.94888 MAIN DIRECTIONS OF THE EFG 1.0000 0.9018 -0.0441 -0.8992 1.0000 -0.0745 -0.0229 0.1143 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.1 :ETA001: ASYMM. ETA = 0.76356 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25887E+00 :EFG002: EFG = -10.86931 *10**21 V / m**2 V20 TOT/SRF= 1.55214 0.00561 V22 TOT/SRF= -2.59882 -0.00723 V22M TOT/SRF= -9.62863 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49495 -9.62863 0.00000 -10.86931 0.00000 0.00000 -9.62863 1.70269 0.00000 0.00000 9.07705 0.00000 0.00000 0.00000 1.79226 0.00000 0.00000 1.79226 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7659 0.0000 0.7659 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67022 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71701E+00 :EFG003: EFG = 1.40711 *10**21 V / m**2 V20 TOT/SRF= 1.21859 0.64322 V22 TOT/SRF= -0.15735 0.10619 V22M TOT/SRF= 0.15783 0.06223 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86091 0.15783 0.00000 -0.92642 0.00000 0.00000 0.15783 -0.54621 0.00000 0.00000 -0.48069 0.00000 0.00000 0.00000 1.40711 0.00000 0.00000 1.40711 MAIN DIRECTIONS OF THE EFG 1.0000 0.4151 0.0000 -0.4151 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.5 :ETA003: ASYMM. ETA = 0.31677 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71702E+00 :EFG004: EFG = -1.49857 *10**21 V / m**2 V20 TOT/SRF= 0.51006 0.15823 V22 TOT/SRF= 0.58115 0.29777 V22M TOT/SRF= -0.36712 0.05894 V21 TOT/SRF= 0.90105 0.55323 V21M TOT/SRF= 0.76013 -0.02859 0.28667 -0.36712 0.90105 1.41117 0.00000 0.00000 -0.36712 -0.87563 0.76013 0.00000 0.08740 0.00000 0.90105 0.76013 0.58897 0.00000 0.00000 -1.49857 MAIN DIRECTIONS OF THE EFG 0.7311 1.0000 0.4979 0.2150 -0.8192 1.0000 1.0000 -0.5549 -0.5790 :ANG004: ANGLE WITH OLD X-AXIS = 56.8 :ETA004: ASYMM. ETA = 0.88335 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.884617514 -3.587617989 10.276375606 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.434754524 -39.994417704 -30.726389576 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.532292816 -17.016202592 -26.318976362 33.029532569 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1728694E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1728694E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087317E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087317E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9130402E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9130402E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8156344E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8156344E-03 :DEN : DENSITY INTEGRAL = -29861.90862036 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92192 -0.92192 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31431 -0.31431 :VZERO:v0,v0c,v0x -1.81618 -0.92192 -0.89426 v5,v5c,v5x -1.81618 -0.92192 -0.89426 :VZERY:v0,v0c,v0x -1.23933 -0.31431 -0.92502 v5,v5c,v5x -1.23933 -0.31431 -0.92502 :VZERX:v0,v0c,v0x -1.85381 -0.95647 -0.89734 v5,v5c,v5x -1.85381 -0.95647 -0.89734 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5255 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 180 LOCAL ORBITAL :E1_0001: E( 1)= -1.7878 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 176 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 188 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 199 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6020 E(BOTTOM)= -1.531 E(TOP)= 0.327 1 2 201 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 190 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4698922 -3.4695702 -3.4692740 -3.4689689 -1.7492223 :EIG00006: -1.7488936 -1.7444384 -1.7441256 -1.7344260 -1.7343608 :EIG00011: -1.7314638 -1.7297050 -1.7177077 -1.7150730 -1.7149998 :EIG00016: -1.7123418 -1.6527027 -1.6465410 -1.6450265 -1.6419773 :EIG00021: -0.7231618 -0.6789126 -0.6739940 -0.6598894 -0.6570770 :EIG00026: -0.6527573 -0.6377001 -0.6346316 -0.6218402 -0.6180224 :EIG00031: -0.6049521 -0.6033216 -0.4586644 -0.4570271 -0.4540492 :EIG00036: -0.4507377 -0.4392423 -0.4322319 -0.4301832 -0.4277657 :EIG00041: -0.4252670 -0.3979849 -0.3787349 -0.3766171 0.2629153 :EIG00046: 0.2637396 0.2751056 0.2881994 0.3223304 0.3241893 :EIG00051: 0.3267196 0.3513381 0.3530706 0.3568316 0.3612995 :EIG00056: 0.3640148 0.3747820 0.3795450 0.3855024 0.3903583 :EIG00061: 0.3951386 0.3981983 0.4059896 0.4256297 0.4461724 :EIG00066: 0.4505485 0.4536384 0.4666295 0.4715693 0.4741641 :EIG00071: 0.4910828 0.5030902 0.5074269 0.5101464 0.5156573 :EIG00076: 0.5200116 0.5319137 0.5421737 0.5468230 0.5504293 :EIG00081: 0.7719825 0.7753688 0.7810756 0.7976889 0.8556078 :EIG00086: 0.8656021 0.8793818 0.8839303 0.8908847 0.8923174 :EIG00091: 0.8952934 0.8959652 0.9011902 0.9026787 0.9046644 :EIG00096: 0.9105425 0.9123903 0.9150856 0.9174267 0.9202363 :EIG00101: 0.9204459 0.9224936 0.9236739 0.9255561 0.9260207 :EIG00106: 0.9293631 0.9317337 0.9318915 0.9336662 0.9348469 :EIG00111: 0.9353514 0.9366154 0.9378621 0.9407904 0.9415745 :EIG00116: 0.9425517 0.9441114 0.9464150 0.9487275 0.9562943 :EIG00121: 0.9573399 0.9704731 0.9788236 0.9804905 0.9876302 :EIG00126: 0.9973380 0.9980567 1.0031706 1.0154683 1.0240249 :EIG00131: 1.0615261 1.0707283 1.0828942 1.0844129 1.0887600 :EIG00136: 1.0958857 1.1121095 1.1207039 1.1397050 1.1682097 :EIG00141: 1.1740511 1.1857667 1.1871138 1.1901718 1.1984441 :EIG00146: 1.2023747 1.2133616 1.2177760 1.2202238 1.3605525 :EIG00151: 1.4330135 1.4345897 1.4929231 1.5251139 1.5647339 :EIG00156: 1.6578936 1.6631448 1.6922829 1.6976861 1.6987940 :EIG00161: 1.7074414 1.7125514 1.7271905 1.7559216 1.7776017 :EIG00166: 1.7824041 1.7872657 1.7909801 1.8018492 1.8268963 :EIG00171: 1.8410605 1.8625074 1.8735326 1.8864705 1.9159149 :EIG00176: 1.9335988 1.9500510 1.9566527 1.9665403 1.9916061 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.540163 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4777 0.0375 1.9805 1.9821 1.9830 0.2446 0.2740 0.4872 0.2884 0.1835 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4383 5.7789 -1.7147 0.0502 -0.5981 0.0056 -0.5887 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: 0.0852 0.3569 0.1667 0.3703 1.4275 0.6203 0.0319 0.3988 QXX QXY QYY QZZ UP TO R :VZZ001: -1.65607 1.87547 -1.25186 2.90793 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691919 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3683 0.1682 1.7425 1.7390 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9430 -0.4499 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4495 0.2775 0.4549 0.3541 0.4337 0.1635 0.4655 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49259 -9.61192 1.70190 1.79069 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732705 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0051 0.0171 0.0041 1.3394 1.3297 1.3360 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6236 0.0427 -0.8103 0.0065 -1.2710 0.0018 -1.5265 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: 0.0141 0.3956 3.9623 0.4088 0.0106 0.6072 0.0023 0.5783 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56439 0.08654 -0.01000 0.57439 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729376 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3361 1.3360 1.3319 0.0030 0.0026 0.0029 0.0041 0.0033 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: 1.6903 -0.6253 0.0398 -0.8227 0.0061 -1.2966 0.0017 -1.5552 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: 0.0142 0.3919 3.9642 0.4092 0.0097 0.5930 0.0021 0.5608 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05552 -0.43710 -0.44118 0.38566 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.060967 :SUM : SUM OF EIGENVALUES = -75.076598245 :XSUM : SUM OF EIGENVALUES = -107.142628336 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24114395627 Phidc= 5.37644199355 Eimp-TrlogGimp= 2.30044795377 Tr(Sigma*G)/2-Phidc= -4.13529803728 = 8.73848384838 sum_i Sigma_oo(i)*n(i)/2= 4.42978817439 *n/2= 4.69819515224 :EORB -1.21575530552 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638335365 Ry :2S 001: 2S -38.327341555 Ry :2PP001: 2P* -31.795695507 Ry :2P 001: 2P -31.371626112 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.345360746 1.398762423 -11.258804294 0.000000000 :1S 002: 1S -2844.609161047 Ry :2S 002: 2S -451.594008106 Ry :2PP002: 2P* -425.808266330 Ry :2P 002: 2P -395.442936155 Ry :3S 002: 3S -95.598330247 Ry :3PP002: 3P* -84.732393115 Ry :3P 002: 3P -78.813878370 Ry :3DD002: 3D* -59.792172025 Ry :3D 002: 3D -58.526002080 Ry :4S 002: 4S -18.303458971 Ry :4PP002: 4P* -14.306612683 Ry :4P 002: 4P -13.048798929 Ry :4DD002: 4D* -6.500275408 Ry :4D 002: 4D -6.282137895 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.779473408 11.422820306 24.221052254 0.000000000 :1S 003: 1S -36.453376436 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.594467569 5.830359431 7.616329509 -15.929615749 :1S 004: 1S -36.456062361 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838157 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.606094 0.000000 8473.912812 8571.518906 :RTO002: 2 491.081846 0.000000 537553.491706 538044.573553 :RTO003: 3 14.975146 0.000000 304.059982 319.035128 :RTO004: 4 14.969072 0.000000 304.061416 319.030488 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3669553 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5401633 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903010 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327055 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293761 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05464 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3068430 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5416073 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901133 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327521 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294082 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012652 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001852 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000687 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000793 :DIS : CHARGE DISTANCE ( 0.0012652 for atom 1 spin 1) 0.0003355 :BIG check (qbig,qrms,qtot) 0.422D-03 0.406D-03 0.336D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.039818259636599E-009 20 :PLANE: INTERSTITIAL TOTAL 55.60457 DISTAN 0.162D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.102D-01 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.244D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 143 :INFO : Bounds 0.653D-01 0.200D+00 0.149D+01 0.653D-01 :DIRM : MEMORY 8/8 RESCALE 2.443 RED 1.013 PRED 0.079 NEXT 0.067 :INFO : DMIXM and Projections 0.653D-01 0.670D-01 :DIRP : |BROYD|= 0.141D-03 |PRATT|= 0.294D-03 ANGLE= 40.6 DEGREES :DIRB : |BROYD|= 0.431D-03 |PRATT|= 0.742D-03 ANGLE= 103.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3069004 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5416186 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900935 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327536 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294046 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74415797 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 2.399 -2.189 -0.982 0.000 partial forces :FOR003: 3.ATOM 29.303 -28.572 -6.505 0.000 partial forces :FOR004: 4.ATOM 27.701 -11.186 -18.703 17.100 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.982 0.000 -2.189 partial forces :FCA003: 3.ATOM -6.505 0.000 -28.572 partial forces :FCA004: 4.ATOM -11.186 -18.703 17.100 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 -0.982428688 0.000000000 -2.188855566 partial forces :FGL003: 3.ATOM -6.505337322 0.000000000 -28.571597398 partial forces :FGL004: 4.ATOM -11.185843161 -18.702646853 17.099916820 partial forces ------- LaTiO3.scf0 -------- --------- :ITE166:166. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23805E+00 :EFG001: EFG = -3.34371 *10**21 V / m**2 V20 TOT/SRF= 2.53597 0.06091 V22 TOT/SRF= -0.20191 -0.01100 V22M TOT/SRF= 1.86687 0.02355 V21 TOT/SRF= -0.06461 0.00302 V21M TOT/SRF= -0.23159 -0.01118 -1.66605 1.86687 -0.06461 -3.34371 0.00000 0.00000 1.86687 -1.26224 -0.23159 0.00000 0.39530 0.00000 -0.06461 -0.23159 2.92829 0.00000 0.00000 2.94842 MAIN DIRECTIONS OF THE EFG 1.0000 0.9021 -0.0442 -0.8994 1.0000 -0.0746 -0.0229 0.1144 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.1 :ETA001: ASYMM. ETA = 0.76356 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25887E+00 :EFG002: EFG = -10.86941 *10**21 V / m**2 V20 TOT/SRF= 1.55192 0.00561 V22 TOT/SRF= -2.59900 -0.00723 V22M TOT/SRF= -9.62881 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49501 -9.62881 0.00000 -10.86941 0.00000 0.00000 -9.62881 1.70300 0.00000 0.00000 9.07740 0.00000 0.00000 0.00000 1.79201 0.00000 0.00000 1.79201 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7659 0.0000 0.7659 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67027 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71701E+00 :EFG003: EFG = 1.40786 *10**21 V / m**2 V20 TOT/SRF= 1.21924 0.64323 V22 TOT/SRF= -0.15728 0.10619 V22M TOT/SRF= 0.15784 0.06223 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86121 0.15784 0.00000 -0.92675 0.00000 0.00000 0.15784 -0.54665 0.00000 0.00000 -0.48110 0.00000 0.00000 0.00000 1.40786 0.00000 0.00000 1.40786 MAIN DIRECTIONS OF THE EFG 1.0000 0.4153 0.0000 -0.4153 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.6 :ETA003: ASYMM. ETA = 0.31654 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71702E+00 :EFG004: EFG = -1.49886 *10**21 V / m**2 V20 TOT/SRF= 0.51016 0.15824 V22 TOT/SRF= 0.58143 0.29777 V22M TOT/SRF= -0.36712 0.05894 V21 TOT/SRF= 0.90156 0.55324 V21M TOT/SRF= 0.76008 -0.02859 0.28688 -0.36712 0.90156 1.41176 0.00000 0.00000 -0.36712 -0.87597 0.76008 0.00000 0.08710 0.00000 0.90156 0.76008 0.58908 0.00000 0.00000 -1.49886 MAIN DIRECTIONS OF THE EFG 0.7313 1.0000 0.4979 0.2149 -0.8194 1.0000 1.0000 -0.5553 -0.5790 :ANG004: ANGLE WITH OLD X-AXIS = 56.8 :ETA004: ASYMM. ETA = 0.88377 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.854905717 -3.454907718 10.290412567 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.442720726 -40.023012359 -30.702223958 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.572553223 -17.032390894 -26.356700387 33.046627852 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1728721E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1728721E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087354E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087354E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9129786E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9129786E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8155661E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8155661E-03 :DEN : DENSITY INTEGRAL = -29861.90656068 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92192 -0.92192 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31431 -0.31431 :VZERO:v0,v0c,v0x -1.81618 -0.92192 -0.89426 v5,v5c,v5x -1.81618 -0.92192 -0.89426 :VZERY:v0,v0c,v0x -1.23933 -0.31431 -0.92502 v5,v5c,v5x -1.23933 -0.31431 -0.92502 :VZERX:v0,v0c,v0x -1.85381 -0.95647 -0.89734 v5,v5c,v5x -1.85381 -0.95647 -0.89734 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5255 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 186 LOCAL ORBITAL :E1_0001: E( 1)= -1.7878 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 172 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6847 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 187 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 197 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 101 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6020 E(BOTTOM)= -1.531 E(TOP)= 0.327 1 2 198 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 190 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4698746 -3.4695526 -3.4692564 -3.4689513 -1.7492046 :EIG00006: -1.7488758 -1.7444204 -1.7441076 -1.7344092 -1.7343437 :EIG00011: -1.7314475 -1.7296880 -1.7176937 -1.7150596 -1.7149850 :EIG00016: -1.7123276 -1.6527090 -1.6465467 -1.6450329 -1.6419837 :EIG00021: -0.7231637 -0.6789126 -0.6739937 -0.6598893 -0.6570755 :EIG00026: -0.6527573 -0.6377020 -0.6346322 -0.6218406 -0.6180203 :EIG00031: -0.6049531 -0.6033196 -0.4586691 -0.4570312 -0.4540535 :EIG00036: -0.4507421 -0.4392476 -0.4322360 -0.4301877 -0.4277695 :EIG00041: -0.4252707 -0.3979891 -0.3787391 -0.3766214 0.2629161 :EIG00046: 0.2637398 0.2751060 0.2882034 0.3223314 0.3241931 :EIG00051: 0.3267211 0.3513386 0.3530709 0.3568316 0.3612990 :EIG00056: 0.3640159 0.3747838 0.3795465 0.3855022 0.3903593 :EIG00061: 0.3951401 0.3981983 0.4059895 0.4256333 0.4461746 :EIG00066: 0.4505515 0.4536398 0.4666299 0.4715720 0.4741637 :EIG00071: 0.4910839 0.5030906 0.5074279 0.5101451 0.5156556 :EIG00076: 0.5200100 0.5319132 0.5421731 0.5468233 0.5504291 :EIG00081: 0.7719911 0.7753791 0.7810854 0.7976996 0.8556171 :EIG00086: 0.8656081 0.8793856 0.8839373 0.8908806 0.8923205 :EIG00091: 0.8952933 0.8959638 0.9011851 0.9026787 0.9046560 :EIG00096: 0.9105353 0.9123845 0.9150771 0.9174173 0.9202274 :EIG00101: 0.9204363 0.9224848 0.9236659 0.9255535 0.9260120 :EIG00106: 0.9293552 0.9317255 0.9318829 0.9336614 0.9348381 :EIG00111: 0.9353434 0.9366103 0.9378529 0.9407834 0.9415672 :EIG00116: 0.9425441 0.9441027 0.9464079 0.9487270 0.9562965 :EIG00121: 0.9573357 0.9704729 0.9788291 0.9804975 0.9876393 :EIG00126: 0.9973413 0.9980563 1.0031732 1.0154756 1.0240238 :EIG00131: 1.0615258 1.0707269 1.0828930 1.0844225 1.0887614 :EIG00136: 1.0958855 1.1121110 1.1207058 1.1397069 1.1682077 :EIG00141: 1.1740488 1.1857737 1.1871130 1.1901799 1.1984477 :EIG00146: 1.2023801 1.2133600 1.2177741 1.2202218 1.3605521 :EIG00151: 1.4330133 1.4345893 1.4929230 1.5251140 1.5647338 :EIG00156: 1.6578942 1.6631434 1.6922843 1.6976879 1.6987954 :EIG00161: 1.7074430 1.7125529 1.7271909 1.7559235 1.7776030 :EIG00166: 1.7824046 1.7872677 1.7909813 1.8018522 1.8268978 :EIG00171: 1.8410619 1.8625094 1.8735343 1.8864723 1.9159160 :EIG00176: 1.9335999 1.9500534 1.9566540 1.9665417 1.9916076 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.539976 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4777 0.0375 1.9805 1.9820 1.9829 0.2446 0.2739 0.4872 0.2883 0.1835 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4383 5.7787 -1.7147 0.0502 -0.5981 0.0056 -0.5887 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: 0.0852 0.3568 0.1668 0.3704 1.4275 0.6203 0.0319 0.3988 QXX QXY QYY QZZ UP TO R :VZZ001: -1.65602 1.87541 -1.25184 2.90786 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691984 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2206 0.3683 0.1682 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9430 -0.4499 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4495 0.2775 0.4549 0.3541 0.4337 0.1635 0.4655 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49278 -9.61186 1.70183 1.79095 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732724 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0051 0.0171 0.0041 1.3394 1.3297 1.3360 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6236 0.0427 -0.8103 0.0065 -1.2710 0.0018 -1.5265 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: 0.0141 0.3955 3.9623 0.4088 0.0106 0.6072 0.0023 0.5783 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56426 0.08656 -0.00976 0.57402 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729363 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3361 1.3360 1.3319 0.0030 0.0026 0.0029 0.0041 0.0033 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: 1.6903 -0.6253 0.0398 -0.8227 0.0061 -1.2966 0.0017 -1.5552 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: 0.0142 0.3918 3.9642 0.4092 0.0097 0.5930 0.0021 0.5608 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05545 -0.43712 -0.44105 0.38560 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.060820 :SUM : SUM OF EIGENVALUES = -75.076249579 :XSUM : SUM OF EIGENVALUES = -107.142052276 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24114395627 Phidc= 5.37644199355 Eimp-TrlogGimp= 2.30044795377 Tr(Sigma*G)/2-Phidc= -4.13529803728 = 8.73848384838 sum_i Sigma_oo(i)*n(i)/2= 4.42978817439 *n/2= 4.69819515224 :EORB -1.21575530552 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638299986 Ry :2S 001: 2S -38.327314839 Ry :2PP001: 2P* -31.795667777 Ry :2P 001: 2P -31.371598444 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.340954971 1.283062697 -11.268141363 0.000000000 :1S 002: 1S -2844.609190147 Ry :2S 002: 2S -451.594033691 Ry :2PP002: 2P* -425.808292594 Ry :2P 002: 2P -395.442962172 Ry :3S 002: 3S -95.598350294 Ry :3PP002: 3P* -84.732413437 Ry :3P 002: 3P -78.813898412 Ry :3DD002: 3D* -59.792192790 Ry :3D 002: 3D -58.526022746 Ry :4S 002: 4S -18.303473331 Ry :4PP002: 4P* -14.306626882 Ry :4P 002: 4P -13.048812869 Ry :4DD002: 4D* -6.500288821 Ry :4D 002: 4D -6.282151219 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.774732094 11.438482849 24.208415661 0.000000000 :1S 003: 1S -36.453376676 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.609607722 5.834169546 7.627835060 -15.940392014 :1S 004: 1S -36.456073329 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838158 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.605857 0.000000 8473.912731 8571.518588 :RTO002: 2 491.077441 0.000000 537553.493200 538044.570642 :RTO003: 3 14.975378 0.000000 304.059994 319.035372 :RTO004: 4 14.968814 0.000000 304.061433 319.030247 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3668895 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5399760 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903657 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327239 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293632 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05406 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3069004 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5416186 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900935 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327536 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294046 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014776 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002409 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000384 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000758 :DIS : CHARGE DISTANCE ( 0.0014776 for atom 1 spin 1) 0.0003817 :BIG check (qbig,qrms,qtot) 0.493D-03 0.475D-03 0.382D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.341992378792908E-009 20 :PLANE: INTERSTITIAL TOTAL 55.60496 DISTAN 0.174D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.117D-01 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.244D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 144 :INFO : Bounds 0.573D-01 0.200D+00 0.160D+01 0.573D-01 :DIRM : MEMORY 8/8 RESCALE 2.435 RED 1.140 PRED 0.067 NEXT 0.063 :INFO : DMIXM and Projections 0.573D-01 0.626D-01 :DIRP : |BROYD|= 0.105D-03 |PRATT|= 0.276D-03 ANGLE= 146.4 DEGREES :DIRB : |BROYD|= 0.216D-03 |PRATT|= 0.742D-03 ANGLE= 130.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3068063 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5416362 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900945 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327572 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294053 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74428735 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 2.382 -2.172 -0.978 0.000 partial forces :FOR003: 3.ATOM 29.313 -28.585 -6.494 0.000 partial forces :FOR004: 4.ATOM 27.727 -11.198 -18.729 17.106 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.978 0.000 -2.172 partial forces :FCA003: 3.ATOM -6.494 0.000 -28.585 partial forces :FCA004: 4.ATOM -11.198 -18.729 17.106 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 -0.977728796 0.000000000 -2.171845021 partial forces :FGL003: 3.ATOM -6.493808297 0.000000000 -28.584529510 partial forces :FGL004: 4.ATOM -11.198221348 -18.728865327 17.106235838 partial forces ------- LaTiO3.scf0 -------- --------- :ITE167:167. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23805E+00 :EFG001: EFG = -3.34327 *10**21 V / m**2 V20 TOT/SRF= 2.53564 0.06090 V22 TOT/SRF= -0.20198 -0.01101 V22M TOT/SRF= 1.86661 0.02354 V21 TOT/SRF= -0.06463 0.00302 V21M TOT/SRF= -0.23152 -0.01117 -1.66593 1.86661 -0.06463 -3.34327 0.00000 0.00000 1.86661 -1.26197 -0.23152 0.00000 0.39524 0.00000 -0.06463 -0.23152 2.92790 0.00000 0.00000 2.94802 MAIN DIRECTIONS OF THE EFG 1.0000 0.9020 -0.0442 -0.8994 1.0000 -0.0746 -0.0229 0.1144 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.1 :ETA001: ASYMM. ETA = 0.76356 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25887E+00 :EFG002: EFG = -10.86930 *10**21 V / m**2 V20 TOT/SRF= 1.55191 0.00561 V22 TOT/SRF= -2.59881 -0.00723 V22M TOT/SRF= -9.62876 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49481 -9.62876 0.00000 -10.86930 0.00000 0.00000 -9.62876 1.70282 0.00000 0.00000 9.07731 0.00000 0.00000 0.00000 1.79199 0.00000 0.00000 1.79199 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7659 0.0000 0.7659 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67027 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71701E+00 :EFG003: EFG = 1.40764 *10**21 V / m**2 V20 TOT/SRF= 1.21905 0.64322 V22 TOT/SRF= -0.15720 0.10619 V22M TOT/SRF= 0.15782 0.06223 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86102 0.15782 0.00000 -0.92657 0.00000 0.00000 0.15782 -0.54661 0.00000 0.00000 -0.48106 0.00000 0.00000 0.00000 1.40764 0.00000 0.00000 1.40764 MAIN DIRECTIONS OF THE EFG 1.0000 0.4154 0.0000 -0.4154 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.6 :ETA003: ASYMM. ETA = 0.31649 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71702E+00 :EFG004: EFG = -1.49873 *10**21 V / m**2 V20 TOT/SRF= 0.51006 0.15824 V22 TOT/SRF= 0.58131 0.29777 V22M TOT/SRF= -0.36712 0.05894 V21 TOT/SRF= 0.90136 0.55323 V21M TOT/SRF= 0.76009 -0.02859 0.28682 -0.36712 0.90136 1.41150 0.00000 0.00000 -0.36712 -0.87580 0.76009 0.00000 0.08723 0.00000 0.90136 0.76009 0.58897 0.00000 0.00000 -1.49873 MAIN DIRECTIONS OF THE EFG 0.7313 1.0000 0.4979 0.2149 -0.8194 1.0000 1.0000 -0.5552 -0.5791 :ANG004: ANGLE WITH OLD X-AXIS = 56.8 :ETA004: ASYMM. ETA = 0.88359 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.817361882 -3.425065881 10.260810972 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.440786755 -40.017256251 -30.706549311 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.568547320 -17.030002999 -26.353941041 33.044535014 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1728695E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1728695E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087379E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087379E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9130041E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9130041E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8155989E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8155989E-03 :DEN : DENSITY INTEGRAL = -29861.90648044 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92192 -0.92192 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31431 -0.31431 :VZERO:v0,v0c,v0x -1.81618 -0.92192 -0.89426 v5,v5c,v5x -1.81618 -0.92192 -0.89426 :VZERY:v0,v0c,v0x -1.23932 -0.31431 -0.92501 v5,v5c,v5x -1.23932 -0.31431 -0.92501 :VZERX:v0,v0c,v0x -1.85380 -0.95646 -0.89734 v5,v5c,v5x -1.85380 -0.95646 -0.89734 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5255 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 183 LOCAL ORBITAL :E1_0001: E( 1)= -1.7878 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 179 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6847 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 186 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 195 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 101 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6020 E(BOTTOM)= -1.531 E(TOP)= 0.327 1 2 198 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 191 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4698598 -3.4695378 -3.4692416 -3.4689365 -1.7491899 :EIG00006: -1.7488611 -1.7444055 -1.7440927 -1.7343951 -1.7343302 :EIG00011: -1.7314331 -1.7296737 -1.7176817 -1.7150473 -1.7149731 :EIG00016: -1.7123154 -1.6527140 -1.6465512 -1.6450379 -1.6419888 :EIG00021: -0.7231653 -0.6789132 -0.6739944 -0.6598902 -0.6570759 :EIG00026: -0.6527581 -0.6377033 -0.6346329 -0.6218413 -0.6180201 :EIG00031: -0.6049537 -0.6033191 -0.4586732 -0.4570355 -0.4540578 :EIG00036: -0.4507466 -0.4392522 -0.4322401 -0.4301919 -0.4277736 :EIG00041: -0.4252745 -0.3979928 -0.3787427 -0.3766251 0.2629167 :EIG00046: 0.2637391 0.2751070 0.2882053 0.3223341 0.3241961 :EIG00051: 0.3267238 0.3513380 0.3530701 0.3568311 0.3612983 :EIG00056: 0.3640155 0.3747837 0.3795467 0.3855014 0.3903590 :EIG00061: 0.3951402 0.3981981 0.4059887 0.4256340 0.4461745 :EIG00066: 0.4505529 0.4536393 0.4666290 0.4715719 0.4741625 :EIG00071: 0.4910832 0.5030896 0.5074272 0.5101442 0.5156551 :EIG00076: 0.5200089 0.5319121 0.5421725 0.5468232 0.5504289 :EIG00081: 0.7719977 0.7753864 0.7810936 0.7977082 0.8556235 :EIG00086: 0.8656133 0.8793882 0.8839426 0.8908772 0.8923235 :EIG00091: 0.8952940 0.8959640 0.9011818 0.9026793 0.9046509 :EIG00096: 0.9105308 0.9123812 0.9150717 0.9174117 0.9202221 :EIG00101: 0.9204306 0.9224795 0.9236611 0.9255524 0.9260069 :EIG00106: 0.9293507 0.9317207 0.9318778 0.9336595 0.9348329 :EIG00111: 0.9353388 0.9366078 0.9378475 0.9407794 0.9415630 :EIG00116: 0.9425398 0.9440975 0.9464039 0.9487280 0.9562990 :EIG00121: 0.9573330 0.9704730 0.9788338 0.9805039 0.9876464 :EIG00126: 0.9973438 0.9980554 1.0031744 1.0154806 1.0240208 :EIG00131: 1.0615236 1.0707237 1.0828899 1.0844296 1.0887611 :EIG00136: 1.0958839 1.1121110 1.1207064 1.1397071 1.1682043 :EIG00141: 1.1740449 1.1857809 1.1871115 1.1901885 1.1984501 :EIG00146: 1.2023837 1.2133574 1.2177715 1.2202186 1.3605505 :EIG00151: 1.4330111 1.4345873 1.4929209 1.5251122 1.5647320 :EIG00156: 1.6578922 1.6631411 1.6922838 1.6976875 1.6987947 :EIG00161: 1.7074422 1.7125520 1.7271888 1.7559233 1.7776034 :EIG00166: 1.7824031 1.7872678 1.7909804 1.8018528 1.8268974 :EIG00171: 1.8410617 1.8625086 1.8735333 1.8864716 1.9159153 :EIG00176: 1.9335990 1.9500523 1.9566530 1.9665400 1.9916071 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.540047 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4776 0.0375 1.9805 1.9821 1.9830 0.2446 0.2739 0.4872 0.2883 0.1835 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4383 5.7788 -1.7146 0.0502 -0.5981 0.0056 -0.5887 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: 0.0852 0.3568 0.1667 0.3704 1.4274 0.6203 0.0319 0.3988 QXX QXY QYY QZZ UP TO R :VZZ001: -1.65596 1.87545 -1.25191 2.90787 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691965 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3683 0.1683 1.7425 1.7390 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6390 4.9430 -0.4499 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4495 0.2775 0.4549 0.3541 0.4337 0.1635 0.4655 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49282 -9.61192 1.70181 1.79102 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732716 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0051 0.0171 0.0041 1.3394 1.3297 1.3360 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6236 0.0427 -0.8103 0.0065 -1.2710 0.0018 -1.5265 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: 0.0141 0.3955 3.9623 0.4088 0.0106 0.6072 0.0023 0.5783 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56418 0.08657 -0.00958 0.57375 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729370 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3361 1.3360 1.3319 0.0030 0.0026 0.0029 0.0041 0.0033 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: 1.6903 -0.6253 0.0398 -0.8228 0.0061 -1.2966 0.0017 -1.5552 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: 0.0142 0.3918 3.9642 0.4092 0.0097 0.5930 0.0021 0.5608 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05538 -0.43713 -0.44092 0.38554 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.060706 :SUM : SUM OF EIGENVALUES = -75.076028013 :XSUM : SUM OF EIGENVALUES = -107.141702811 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24114395627 Phidc= 5.37644199355 Eimp-TrlogGimp= 2.30044795377 Tr(Sigma*G)/2-Phidc= -4.13529803728 = 8.73848384838 sum_i Sigma_oo(i)*n(i)/2= 4.42978817439 *n/2= 4.69819515224 :EORB -1.21575530552 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638274083 Ry :2S 001: 2S -38.327292609 Ry :2PP001: 2P* -31.795645058 Ry :2P 001: 2P -31.371575758 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.310151193 1.255803102 -11.240217016 0.000000000 :1S 002: 1S -2844.609197345 Ry :2S 002: 2S -451.594041165 Ry :2PP002: 2P* -425.808300026 Ry :2P 002: 2P -395.442969620 Ry :3S 002: 3S -95.598357984 Ry :3PP002: 3P* -84.732421117 Ry :3P 002: 3P -78.813906096 Ry :3DD002: 3D* -59.792200458 Ry :3D 002: 3D -58.526030417 Ry :4S 002: 4S -18.303480548 Ry :4PP002: 4P* -14.306634019 Ry :4P 002: 4P -13.048819917 Ry :4DD002: 4D* -6.500295659 Ry :4D 002: 4D -6.282158027 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.774539085 11.434274888 24.210190024 0.000000000 :1S 003: 1S -36.453372180 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.607856103 5.833450175 7.626676287 -15.939164865 :1S 004: 1S -36.456073913 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838158 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.605869 0.000000 8473.912684 8571.518553 :RTO002: 2 491.085810 0.000000 537553.493304 538044.579114 :RTO003: 3 14.975322 0.000000 304.059992 319.035314 :RTO004: 4 14.968856 0.000000 304.061433 319.030289 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3669114 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5400469 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903467 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327157 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293699 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05431 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3068063 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5416362 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900945 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327572 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294053 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014169 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002352 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000550 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000698 :DIS : CHARGE DISTANCE ( 0.0014169 for atom 1 spin 1) 0.0003693 :BIG check (qbig,qrms,qtot) 0.472D-03 0.456D-03 0.369D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.267291534163840E-009 20 :PLANE: INTERSTITIAL TOTAL 55.60468 DISTAN 0.171D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.113D-01 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.244D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 145 :INFO : Bounds 0.593D-01 0.200D+00 0.159D+01 0.593D-01 :DIRM : MEMORY 8/8 RESCALE 2.438 RED 0.966 PRED 0.063 NEXT 0.063 :INFO : DMIXM and Projections 0.593D-01 0.628D-01 :DIRP : |BROYD|= 0.158D-03 |PRATT|= 0.281D-03 ANGLE= 30.0 DEGREES :DIRB : |BROYD|= 0.358D-03 |PRATT|= 0.742D-03 ANGLE= 46.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3069736 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5416075 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900866 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327528 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294049 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74437822 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 2.380 -2.169 -0.979 0.000 partial forces :FOR003: 3.ATOM 29.312 -28.583 -6.496 0.000 partial forces :FOR004: 4.ATOM 27.725 -11.197 -18.727 17.105 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.979 0.000 -2.169 partial forces :FCA003: 3.ATOM -6.496 0.000 -28.583 partial forces :FCA004: 4.ATOM -11.197 -18.727 17.105 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 -0.979406044 0.000000000 -2.169262779 partial forces :FGL003: 3.ATOM -6.496359287 0.000000000 -28.582981363 partial forces :FGL004: 4.ATOM -11.196552824 -18.727264754 17.105370149 partial forces ------- LaTiO3.scf0 -------- --------- :ITE168:168. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23805E+00 :EFG001: EFG = -3.34377 *10**21 V / m**2 V20 TOT/SRF= 2.53604 0.06091 V22 TOT/SRF= -0.20194 -0.01101 V22M TOT/SRF= 1.86689 0.02355 V21 TOT/SRF= -0.06462 0.00302 V21M TOT/SRF= -0.23155 -0.01117 -1.66613 1.86689 -0.06462 -3.34377 0.00000 0.00000 1.86689 -1.26224 -0.23155 0.00000 0.39528 0.00000 -0.06462 -0.23155 2.92837 0.00000 0.00000 2.94849 MAIN DIRECTIONS OF THE EFG 1.0000 0.9020 -0.0442 -0.8994 1.0000 -0.0746 -0.0229 0.1144 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.1 :ETA001: ASYMM. ETA = 0.76357 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25887E+00 :EFG002: EFG = -10.86944 *10**21 V / m**2 V20 TOT/SRF= 1.55191 0.00561 V22 TOT/SRF= -2.59901 -0.00723 V22M TOT/SRF= -9.62885 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49501 -9.62885 0.00000 -10.86944 0.00000 0.00000 -9.62885 1.70302 0.00000 0.00000 9.07745 0.00000 0.00000 0.00000 1.79199 0.00000 0.00000 1.79199 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7659 0.0000 0.7659 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67027 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71701E+00 :EFG003: EFG = 1.40800 *10**21 V / m**2 V20 TOT/SRF= 1.21936 0.64323 V22 TOT/SRF= -0.15732 0.10619 V22M TOT/SRF= 0.15785 0.06223 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86132 0.15785 0.00000 -0.92685 0.00000 0.00000 0.15785 -0.54668 0.00000 0.00000 -0.48114 0.00000 0.00000 0.00000 1.40800 0.00000 0.00000 1.40800 MAIN DIRECTIONS OF THE EFG 1.0000 0.4152 0.0000 -0.4152 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.5 :ETA003: ASYMM. ETA = 0.31655 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71702E+00 :EFG004: EFG = -1.49895 *10**21 V / m**2 V20 TOT/SRF= 0.51020 0.15824 V22 TOT/SRF= 0.58148 0.29777 V22M TOT/SRF= -0.36712 0.05894 V21 TOT/SRF= 0.90168 0.55324 V21M TOT/SRF= 0.76008 -0.02859 0.28692 -0.36712 0.90168 1.41190 0.00000 0.00000 -0.36712 -0.87604 0.76008 0.00000 0.08704 0.00000 0.90168 0.76008 0.58912 0.00000 0.00000 -1.49895 MAIN DIRECTIONS OF THE EFG 0.7314 1.0000 0.4979 0.2149 -0.8195 1.0000 1.0000 -0.5553 -0.5790 :ANG004: ANGLE WITH OLD X-AXIS = 56.8 :ETA004: ASYMM. ETA = 0.88386 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.892210543 -3.439969811 10.334740355 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.430819121 -40.008068033 -30.702149916 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.574271884 -17.028216861 -26.360580452 33.048054203 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1728729E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1728729E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087361E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087361E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9129727E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9129727E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8155634E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8155634E-03 :DEN : DENSITY INTEGRAL = -29861.90466672 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92193 -0.92193 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31431 -0.31431 :VZERO:v0,v0c,v0x -1.81619 -0.92193 -0.89426 v5,v5c,v5x -1.81619 -0.92193 -0.89426 :VZERY:v0,v0c,v0x -1.23933 -0.31431 -0.92502 v5,v5c,v5x -1.23933 -0.31431 -0.92502 :VZERX:v0,v0c,v0x -1.85381 -0.95647 -0.89734 v5,v5c,v5x -1.85381 -0.95647 -0.89734 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5255 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 183 LOCAL ORBITAL :E1_0001: E( 1)= -1.7878 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 176 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6847 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 189 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 195 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 101 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6020 E(BOTTOM)= -1.531 E(TOP)= 0.327 1 2 199 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 193 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4698843 -3.4695623 -3.4692661 -3.4689610 -1.7492137 :EIG00006: -1.7488850 -1.7444296 -1.7441169 -1.7344179 -1.7343525 :EIG00011: -1.7314562 -1.7296968 -1.7177022 -1.7150680 -1.7149937 :EIG00016: -1.7123363 -1.6527101 -1.6465480 -1.6450340 -1.6419849 :EIG00021: -0.7231621 -0.6789113 -0.6739927 -0.6598883 -0.6570748 :EIG00026: -0.6527562 -0.6377002 -0.6346306 -0.6218392 -0.6180196 :EIG00031: -0.6049514 -0.6033187 -0.4586692 -0.4570315 -0.4540538 :EIG00036: -0.4507425 -0.4392480 -0.4322365 -0.4301881 -0.4277700 :EIG00041: -0.4252709 -0.3979890 -0.3787392 -0.3766216 0.2629169 :EIG00046: 0.2637410 0.2751067 0.2882030 0.3223313 0.3241923 :EIG00051: 0.3267209 0.3513398 0.3530720 0.3568327 0.3613004 :EIG00056: 0.3640168 0.3747843 0.3795473 0.3855034 0.3903604 :EIG00061: 0.3951407 0.3981994 0.4059909 0.4256336 0.4461754 :EIG00066: 0.4505517 0.4536409 0.4666314 0.4715728 0.4741654 :EIG00071: 0.4910852 0.5030921 0.5074292 0.5101468 0.5156572 :EIG00076: 0.5200118 0.5319149 0.5421746 0.5468246 0.5504305 :EIG00081: 0.7719866 0.7753744 0.7810807 0.7976944 0.8556123 :EIG00086: 0.8656037 0.8793824 0.8839326 0.8908791 0.8923162 :EIG00091: 0.8952895 0.8959601 0.9011827 0.9026755 0.9046537 :EIG00096: 0.9105330 0.9123816 0.9150748 0.9174149 0.9202252 :EIG00101: 0.9204339 0.9224824 0.9236633 0.9255498 0.9260092 :EIG00106: 0.9293525 0.9317229 0.9318805 0.9336580 0.9348354 :EIG00111: 0.9353406 0.9366068 0.9378503 0.9407808 0.9415647 :EIG00116: 0.9425413 0.9441002 0.9464050 0.9487230 0.9562927 :EIG00121: 0.9573338 0.9704700 0.9788254 0.9804932 0.9876342 :EIG00126: 0.9973386 0.9980550 1.0031715 1.0154715 1.0240238 :EIG00131: 1.0615263 1.0707275 1.0828933 1.0844175 1.0887598 :EIG00136: 1.0958852 1.1121100 1.1207040 1.1397054 1.1682077 :EIG00141: 1.1740491 1.1857695 1.1871126 1.1901751 1.1984454 :EIG00146: 1.2023770 1.2133599 1.2177741 1.2202219 1.3605527 :EIG00151: 1.4330143 1.4345899 1.4929238 1.5251148 1.5647345 :EIG00156: 1.6578949 1.6631444 1.6922846 1.6976881 1.6987958 :EIG00161: 1.7074434 1.7125532 1.7271916 1.7559241 1.7776033 :EIG00166: 1.7824050 1.7872676 1.7909821 1.8018519 1.8268976 :EIG00171: 1.8410618 1.8625097 1.8735346 1.8864723 1.9159160 :EIG00176: 1.9336000 1.9500544 1.9566543 1.9665427 1.9916078 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.539989 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9454 1.4777 0.0375 1.9805 1.9820 1.9829 0.2446 0.2739 0.4872 0.2883 0.1835 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4383 5.7787 -1.7147 0.0502 -0.5981 0.0056 -0.5887 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: 0.0852 0.3566 0.1668 0.3704 1.4275 0.6203 0.0319 0.3988 QXX QXY QYY QZZ UP TO R :VZZ001: -1.65606 1.87545 -1.25184 2.90790 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.692008 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2206 0.3683 0.1683 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9430 -0.4499 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4495 0.2775 0.4549 0.3541 0.4337 0.1635 0.4655 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49280 -9.61183 1.70187 1.79093 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732718 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0051 0.0171 0.0041 1.3394 1.3297 1.3360 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6236 0.0427 -0.8103 0.0065 -1.2710 0.0018 -1.5265 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: 0.0141 0.3954 3.9623 0.4088 0.0106 0.6072 0.0023 0.5783 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56431 0.08655 -0.00984 0.57415 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729383 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3361 1.3360 1.3319 0.0030 0.0026 0.0029 0.0041 0.0033 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: 1.6903 -0.6253 0.0398 -0.8227 0.0061 -1.2966 0.0017 -1.5552 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: 0.0142 0.3917 3.9642 0.4092 0.0097 0.5930 0.0021 0.5608 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05547 -0.43711 -0.44111 0.38563 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.060900 :SUM : SUM OF EIGENVALUES = -75.076407409 :XSUM : SUM OF EIGENVALUES = -107.142230048 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24114395627 Phidc= 5.37644199355 Eimp-TrlogGimp= 2.30044795377 Tr(Sigma*G)/2-Phidc= -4.13529803728 = 8.73848384838 sum_i Sigma_oo(i)*n(i)/2= 4.42978817439 *n/2= 4.69819515224 :EORB -1.21575530552 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638324319 Ry :2S 001: 2S -38.327332218 Ry :2PP001: 2P* -31.795685982 Ry :2P 001: 2P -31.371616594 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.380110427 1.272944942 -11.308692431 0.000000000 :1S 002: 1S -2844.609196771 Ry :2S 002: 2S -451.594039933 Ry :2PP002: 2P* -425.808298906 Ry :2P 002: 2P -395.442968458 Ry :3S 002: 3S -95.598355858 Ry :3PP002: 3P* -84.732419039 Ry :3P 002: 3P -78.813903967 Ry :3DD002: 3D* -59.792198452 Ry :3D 002: 3D -58.526028393 Ry :4S 002: 4S -18.303477482 Ry :4PP002: 4P* -14.306630963 Ry :4P 002: 4P -13.048816857 Ry :4DD002: 4D* -6.500292598 Ry :4D 002: 4D -6.282154963 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.773605745 11.436257280 24.208221414 0.000000000 :1S 003: 1S -36.453376701 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.610757448 5.833536113 7.629497082 -15.941170705 :1S 004: 1S -36.456071131 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838158 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.605968 0.000000 8473.912817 8571.518786 :RTO002: 2 491.079679 0.000000 537553.493495 538044.573174 :RTO003: 3 14.975352 0.000000 304.059994 319.035346 :RTO004: 4 14.969098 0.000000 304.061433 319.030530 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3668923 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5399890 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903894 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327183 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293826 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05434 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3069736 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5416075 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900866 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327528 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294049 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014494 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002625 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000430 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000587 :DIS : CHARGE DISTANCE ( 0.0014494 for atom 1 spin 1) 0.0003745 :BIG check (qbig,qrms,qtot) 0.483D-03 0.467D-03 0.374D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.104621481069446E-009 20 :PLANE: INTERSTITIAL TOTAL 55.60508 DISTAN 0.165D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.115D-01 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.244D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 146 :INFO : Bounds 0.584D-01 0.200D+00 0.261D+00 0.584D-01 :DIRM : MEMORY 8/8 RESCALE 2.442 RED 1.015 PRED 0.063 NEXT 0.382 :INFO : DMIXM and Projections 0.584D-01 0.382D+00 :DIRP : |BROYD|= 0.180D-02 |PRATT|= 0.268D-03 ANGLE= 26.2 DEGREES :DIRB : |BROYD|= 0.340D-02 |PRATT|= 0.742D-03 ANGLE= 45.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3086543 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413244 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900122 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327143 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293928 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74422427 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 2.376 -2.167 -0.974 0.000 partial forces :FOR003: 3.ATOM 29.301 -28.572 -6.494 0.000 partial forces :FOR004: 4.ATOM 27.728 -11.195 -18.731 17.107 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.974 0.000 -2.167 partial forces :FCA003: 3.ATOM -6.494 0.000 -28.572 partial forces :FCA004: 4.ATOM -11.195 -18.731 17.107 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 -0.973952076 0.000000000 -2.167024869 partial forces :FGL003: 3.ATOM -6.493928502 0.000000000 -28.571810753 partial forces :FGL004: 4.ATOM -11.194680748 -18.731083370 17.106883498 partial forces ------- LaTiO3.scf0 -------- --------- :ITE169:169. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23800E+00 :EFG001: EFG = -3.34740 *10**21 V / m**2 V20 TOT/SRF= 2.53916 0.06098 V22 TOT/SRF= -0.20125 -0.01102 V22M TOT/SRF= 1.86880 0.02359 V21 TOT/SRF= -0.06524 0.00302 V21M TOT/SRF= -0.23184 -0.01117 -1.66724 1.86880 -0.06524 -3.34740 0.00000 0.00000 1.86880 -1.26474 -0.23184 0.00000 0.39524 0.00000 -0.06524 -0.23184 2.93197 0.00000 0.00000 2.95216 MAIN DIRECTIONS OF THE EFG 1.0000 0.9025 -0.0443 -0.8999 1.0000 -0.0746 -0.0228 0.1146 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.1 :ETA001: ASYMM. ETA = 0.76385 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25894E+00 :EFG002: EFG = -10.87112 *10**21 V / m**2 V20 TOT/SRF= 1.55172 0.00562 V22 TOT/SRF= -2.60001 -0.00722 V22M TOT/SRF= -9.63044 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49589 -9.63044 0.00000 -10.87112 0.00000 0.00000 -9.63044 1.70413 0.00000 0.00000 9.07935 0.00000 0.00000 0.00000 1.79177 0.00000 0.00000 1.79177 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7658 0.0000 0.7658 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67036 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71705E+00 :EFG003: EFG = 1.41331 *10**21 V / m**2 V20 TOT/SRF= 1.22396 0.64337 V22 TOT/SRF= -0.15729 0.10621 V22M TOT/SRF= 0.15783 0.06223 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86395 0.15783 0.00000 -0.92948 0.00000 0.00000 0.15783 -0.54936 0.00000 0.00000 -0.48383 0.00000 0.00000 0.00000 1.41331 0.00000 0.00000 1.41331 MAIN DIRECTIONS OF THE EFG 1.0000 0.4152 0.0000 -0.4152 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.5 :ETA003: ASYMM. ETA = 0.31532 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71706E+00 :EFG004: EFG = -1.50162 *10**21 V / m**2 V20 TOT/SRF= 0.51142 0.15826 V22 TOT/SRF= 0.58380 0.29785 V22M TOT/SRF= -0.36717 0.05894 V21 TOT/SRF= 0.90582 0.55337 V21M TOT/SRF= 0.75978 -0.02860 0.28853 -0.36717 0.90582 1.41700 0.00000 0.00000 -0.36717 -0.87906 0.75978 0.00000 0.08463 0.00000 0.90582 0.75978 0.59053 0.00000 0.00000 -1.50162 MAIN DIRECTIONS OF THE EFG 0.7332 1.0000 0.4980 0.2137 -0.8208 1.0000 1.0000 -0.5578 -0.5788 :ANG004: ANGLE WITH OLD X-AXIS = 56.7 :ETA004: ASYMM. ETA = 0.88728 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.963113960 -3.123198971 10.508829425 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.430392119 -40.074438195 -30.614765271 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.689411264 -17.073634067 -26.469908976 33.096181656 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1729217E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1729217E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087215E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087215E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9124745E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9124745E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8150551E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8150551E-03 :DEN : DENSITY INTEGRAL = -29861.88591424 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92199 -0.92199 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31439 -0.31439 :VZERO:v0,v0c,v0x -1.81627 -0.92199 -0.89428 v5,v5c,v5x -1.81627 -0.92199 -0.89428 :VZERY:v0,v0c,v0x -1.23943 -0.31439 -0.92504 v5,v5c,v5x -1.23943 -0.31439 -0.92504 :VZERX:v0,v0c,v0x -1.85391 -0.95656 -0.89736 v5,v5c,v5x -1.85391 -0.95656 -0.89736 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5257 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 184 LOCAL ORBITAL :E1_0001: E( 1)= -1.7880 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 183 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 187 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 192 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6020 E(BOTTOM)= -1.531 E(TOP)= 0.327 1 2 193 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6032 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 188 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4701256 -3.4698036 -3.4695075 -3.4692024 -1.7494513 :EIG00006: -1.7491231 -1.7446702 -1.7443576 -1.7346408 -1.7345705 :EIG00011: -1.7316805 -1.7299220 -1.7179043 -1.7152702 -1.7151975 :EIG00016: -1.7125413 -1.6526625 -1.6465078 -1.6449861 -1.6419372 :EIG00021: -0.7231321 -0.6788931 -0.6739745 -0.6598684 -0.6570603 :EIG00026: -0.6527361 -0.6376735 -0.6346099 -0.6218208 -0.6180128 :EIG00031: -0.6049326 -0.6033133 -0.4586232 -0.4569838 -0.4540062 :EIG00036: -0.4506934 -0.4391980 -0.4321920 -0.4301431 -0.4277256 :EIG00041: -0.4252274 -0.3979463 -0.3786985 -0.3765807 0.2629163 :EIG00046: 0.2637578 0.2750998 0.2881803 0.3222991 0.3241518 :EIG00051: 0.3266868 0.3513576 0.3530902 0.3568467 0.3613197 :EIG00056: 0.3640295 0.3747919 0.3795523 0.3855211 0.3903743 :EIG00061: 0.3951462 0.3982102 0.4060116 0.4256340 0.4461868 :EIG00066: 0.4505402 0.4536576 0.4666557 0.4715854 0.4741930 :EIG00071: 0.4911069 0.5031169 0.5074501 0.5101691 0.5156728 :EIG00076: 0.5200366 0.5319404 0.5421932 0.5468369 0.5504440 :EIG00081: 0.7718787 0.7752572 0.7809553 0.7975593 0.8555036 :EIG00086: 0.8655118 0.8793299 0.8838357 0.8909038 0.8922474 :EIG00091: 0.8952494 0.8959270 0.9011979 0.9026430 0.9046882 :EIG00096: 0.9105620 0.9123921 0.9151113 0.9174534 0.9202617 :EIG00101: 0.9204728 0.9225173 0.9236920 0.9255287 0.9260387 :EIG00106: 0.9293771 0.9317512 0.9319140 0.9336500 0.9348678 :EIG00111: 0.9353650 0.9366031 0.9378846 0.9408015 0.9415875 :EIG00116: 0.9425622 0.9441320 0.9464218 0.9486766 0.9562335 :EIG00121: 0.9573475 0.9704440 0.9787428 0.9803913 0.9875141 :EIG00126: 0.9972901 0.9980566 1.0031469 1.0153831 1.0240602 :EIG00131: 1.0615582 1.0707718 1.0829347 1.0842978 1.0887522 :EIG00136: 1.0959022 1.1121050 1.1206850 1.1396963 1.1682499 :EIG00141: 1.1740991 1.1856551 1.1871305 1.1900431 1.1983986 :EIG00146: 1.2023147 1.2133907 1.2178059 1.2202616 1.3605775 :EIG00151: 1.4330504 1.4346199 1.4929562 1.5251449 1.5647639 :EIG00156: 1.6579272 1.6631791 1.6922954 1.6976978 1.6988101 :EIG00161: 1.7074590 1.7125689 1.7272233 1.7559356 1.7776043 :EIG00166: 1.7824273 1.7872674 1.7910016 1.8018464 1.8269029 :EIG00171: 1.8410660 1.8625251 1.8735518 1.8864850 1.9159259 :EIG00176: 1.9336132 1.9500774 1.9566704 1.9665725 1.9916175 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.540896 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4784 0.0375 1.9805 1.9821 1.9830 0.2448 0.2741 0.4875 0.2885 0.1836 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4385 5.7789 -1.7149 0.0502 -0.5981 0.0056 -0.5887 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: 0.0853 0.3567 0.1667 0.3703 1.4282 0.6203 0.0319 0.3988 QXX QXY QYY QZZ UP TO R :VZZ001: -1.65712 1.87581 -1.25140 2.90853 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691943 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2206 0.3683 0.1682 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9430 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4495 0.2775 0.4549 0.3540 0.4337 0.1634 0.4655 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49285 -9.61153 1.70223 1.79062 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732732 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0051 0.0171 0.0041 1.3394 1.3297 1.3359 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6236 0.0427 -0.8102 0.0065 -1.2710 0.0018 -1.5267 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: 0.0141 0.3956 3.9623 0.4088 0.0106 0.6071 0.0023 0.5783 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56573 0.08641 -0.01247 0.57819 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729286 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0039 0.0158 0.0039 1.3361 1.3360 1.3319 0.0030 0.0026 0.0029 0.0041 0.0033 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: 1.6903 -0.6253 0.0398 -0.8227 0.0061 -1.2966 0.0017 -1.5554 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: 0.0142 0.3918 3.9641 0.4092 0.0097 0.5929 0.0021 0.5607 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05655 -0.43689 -0.44309 0.38655 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.062791 :SUM : SUM OF EIGENVALUES = -75.079989227 :XSUM : SUM OF EIGENVALUES = -107.147320782 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24114395627 Phidc= 5.37644199355 Eimp-TrlogGimp= 2.30044795377 Tr(Sigma*G)/2-Phidc= -4.13529803728 = 8.73848384838 sum_i Sigma_oo(i)*n(i)/2= 4.42978817439 *n/2= 4.69819515224 :EORB -1.21575530552 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638813071 Ry :2S 001: 2S -38.327723362 Ry :2PP001: 2P* -31.796089376 Ry :2P 001: 2P -31.372019159 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.516683223 1.009861308 -11.472322023 0.000000000 :1S 002: 1S -2844.609211054 Ry :2S 002: 2S -451.594043080 Ry :2PP002: 2P* -425.808304141 Ry :2P 002: 2P -395.442972921 Ry :3S 002: 3S -95.598340627 Ry :3PP002: 3P* -84.732404738 Ry :3P 002: 3P -78.813888699 Ry :3DD002: 3D* -59.792185712 Ry :3D 002: 3D -58.526015318 Ry :4S 002: 4S -18.303444038 Ry :4PP002: 4P* -14.306597347 Ry :4P 002: 4P -13.048782775 Ry :4DD002: 4D* -6.500257796 Ry :4D 002: 4D -6.282119997 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.769408422 11.508382113 24.169368391 0.000000000 :1S 003: 1S -36.453423934 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.670342838 5.851328807 7.677629328 -15.981165815 :1S 004: 1S -36.456060030 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838161 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.608085 0.000000 8473.914104 8571.522188 :RTO002: 2 491.083167 0.000000 537553.497863 538044.581030 :RTO003: 3 14.975504 0.000000 304.060036 319.035540 :RTO004: 4 14.968812 0.000000 304.061450 319.030261 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3665736 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5408964 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903246 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327315 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292858 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05667 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3086543 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413244 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900122 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327143 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293928 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005247 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003391 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000793 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001318 :DIS : CHARGE DISTANCE ( 0.0005247 for atom 1 spin 1) 0.0002414 :BIG check (qbig,qrms,qtot) 0.175D-03 0.208D-03 0.241D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.584732587900640E-010 20 :PLANE: INTERSTITIAL TOTAL 55.61000 DISTAN 0.578D-03 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.489D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.247D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 147 :INFO : Bounds 0.117D+00 0.200D+00 0.111D+00 0.111D+00 :DIRM : MEMORY 8/8 RESCALE 2.468 RED 0.415 PRED 0.382 NEXT 0.899 :INFO : DMIXM and Projections 0.111D+00 0.899D+00 :DIRP : |BROYD|= 0.177D-03 |PRATT|= 0.180D-03 ANGLE= 47.6 DEGREES :DIRB : |BROYD|= 0.613D-03 |PRATT|= 0.587D-03 ANGLE= 42.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.111 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3086536 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413211 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900306 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327171 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293839 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74273795 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 2.323 -2.113 -0.963 0.000 partial forces :FOR003: 3.ATOM 29.284 -28.566 -6.445 0.000 partial forces :FOR004: 4.ATOM 27.785 -11.222 -18.792 17.115 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.963 0.000 -2.113 partial forces :FCA003: 3.ATOM -6.445 0.000 -28.566 partial forces :FCA004: 4.ATOM -11.222 -18.792 17.115 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 -0.963492598 0.000000000 -2.113337663 partial forces :FGL003: 3.ATOM -6.445396880 0.000000000 -28.566056082 partial forces :FGL004: 4.ATOM -11.222305260 -18.792279648 17.115015841 partial forces ------- LaTiO3.scf0 -------- --------- :ITE170:170. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23800E+00 :EFG001: EFG = -3.34501 *10**21 V / m**2 V20 TOT/SRF= 2.53762 0.06095 V22 TOT/SRF= -0.20186 -0.01103 V22M TOT/SRF= 1.86726 0.02355 V21 TOT/SRF= -0.06558 0.00301 V21M TOT/SRF= -0.23106 -0.01116 -1.66695 1.86726 -0.06558 -3.34501 0.00000 0.00000 1.86726 -1.26324 -0.23106 0.00000 0.39470 0.00000 -0.06558 -0.23106 2.93019 0.00000 0.00000 2.95031 MAIN DIRECTIONS OF THE EFG 1.0000 0.9021 -0.0443 -0.8995 1.0000 -0.0745 -0.0227 0.1145 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.1 :ETA001: ASYMM. ETA = 0.76400 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25894E+00 :EFG002: EFG = -10.87081 *10**21 V / m**2 V20 TOT/SRF= 1.55182 0.00561 V22 TOT/SRF= -2.59955 -0.00723 V22M TOT/SRF= -9.63017 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49549 -9.63017 0.00000 -10.87081 0.00000 0.00000 -9.63017 1.70360 0.00000 0.00000 9.07892 0.00000 0.00000 0.00000 1.79189 0.00000 0.00000 1.79189 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7659 0.0000 0.7659 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67033 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71704E+00 :EFG003: EFG = 1.41290 *10**21 V / m**2 V20 TOT/SRF= 1.22360 0.64339 V22 TOT/SRF= -0.15687 0.10620 V22M TOT/SRF= 0.15773 0.06223 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86332 0.15773 0.00000 -0.92891 0.00000 0.00000 0.15773 -0.54958 0.00000 0.00000 -0.48399 0.00000 0.00000 0.00000 1.41290 0.00000 0.00000 1.41290 MAIN DIRECTIONS OF THE EFG 1.0000 0.4158 0.0000 -0.4158 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.6 :ETA003: ASYMM. ETA = 0.31490 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71706E+00 :EFG004: EFG = -1.50126 *10**21 V / m**2 V20 TOT/SRF= 0.51123 0.15827 V22 TOT/SRF= 0.58359 0.29784 V22M TOT/SRF= -0.36711 0.05895 V21 TOT/SRF= 0.90543 0.55337 V21M TOT/SRF= 0.75972 -0.02859 0.28843 -0.36711 0.90543 1.41647 0.00000 0.00000 -0.36711 -0.87875 0.75972 0.00000 0.08479 0.00000 0.90543 0.75972 0.59032 0.00000 0.00000 -1.50126 MAIN DIRECTIONS OF THE EFG 0.7331 1.0000 0.4979 0.2137 -0.8207 1.0000 1.0000 -0.5577 -0.5788 :ANG004: ANGLE WITH OLD X-AXIS = 56.7 :ETA004: ASYMM. ETA = 0.88704 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.981113394 -3.194719849 10.506122809 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.453174705 -40.078017551 -30.647599368 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.671108605 -17.074708509 -26.450799034 33.085642218 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1729170E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1729170E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087281E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087281E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9125165E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9125165E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8151474E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8151474E-03 :DEN : DENSITY INTEGRAL = -29861.89188439 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92199 -0.92199 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31439 -0.31439 :VZERO:v0,v0c,v0x -1.81627 -0.92199 -0.89428 v5,v5c,v5x -1.81627 -0.92199 -0.89428 :VZERY:v0,v0c,v0x -1.23943 -0.31439 -0.92504 v5,v5c,v5x -1.23943 -0.31439 -0.92504 :VZERX:v0,v0c,v0x -1.85391 -0.95655 -0.89736 v5,v5c,v5x -1.85391 -0.95655 -0.89736 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5257 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 186 LOCAL ORBITAL :E1_0001: E( 1)= -1.7880 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 180 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 105 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 187 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 197 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 99 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6020 E(BOTTOM)= -1.531 E(TOP)= 0.327 1 2 197 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6032 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 190 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4701203 -3.4697984 -3.4695022 -3.4691971 -1.7494398 :EIG00006: -1.7491116 -1.7446586 -1.7443460 -1.7346338 -1.7345654 :EIG00011: -1.7316725 -1.7299151 -1.7179090 -1.7152728 -1.7152033 :EIG00016: -1.7125459 -1.6526531 -1.6464986 -1.6449765 -1.6419276 :EIG00021: -0.7231349 -0.6788955 -0.6739755 -0.6598696 -0.6570600 :EIG00026: -0.6527376 -0.6376775 -0.6346135 -0.6218239 -0.6180130 :EIG00031: -0.6049375 -0.6033144 -0.4586172 -0.4569778 -0.4539996 :EIG00036: -0.4506869 -0.4391901 -0.4321850 -0.4301362 -0.4277184 :EIG00041: -0.4252213 -0.3979422 -0.3786935 -0.3765755 0.2629136 :EIG00046: 0.2637555 0.2750959 0.2881793 0.3222971 0.3241501 :EIG00051: 0.3266844 0.3513553 0.3530879 0.3568443 0.3613163 :EIG00056: 0.3640276 0.3747910 0.3795495 0.3855174 0.3903723 :EIG00061: 0.3951441 0.3982071 0.4060091 0.4256347 0.4461861 :EIG00066: 0.4505395 0.4536564 0.4666534 0.4715865 0.4741893 :EIG00071: 0.4911059 0.5031148 0.5074487 0.5101649 0.5156682 :EIG00076: 0.5200321 0.5319370 0.5421899 0.5468339 0.5504413 :EIG00081: 0.7718793 0.7752596 0.7809602 0.7975638 0.8555083 :EIG00086: 0.8655152 0.8793335 0.8838407 0.8909122 0.8922558 :EIG00091: 0.8952581 0.8959368 0.9012081 0.9026522 0.9047013 :EIG00096: 0.9105740 0.9124038 0.9151241 0.9174671 0.9202749 :EIG00101: 0.9204868 0.9225307 0.9237050 0.9255385 0.9260523 :EIG00106: 0.9293908 0.9317647 0.9319268 0.9336625 0.9348816 :EIG00111: 0.9353784 0.9366153 0.9378984 0.9408140 0.9415997 :EIG00116: 0.9425749 0.9441452 0.9464342 0.9486831 0.9562393 :EIG00121: 0.9573557 0.9704504 0.9787481 0.9803968 0.9875168 :EIG00126: 0.9972936 0.9980606 1.0031503 1.0153853 1.0240643 :EIG00131: 1.0615602 1.0707745 1.0829388 1.0842978 1.0887560 :EIG00136: 1.0959047 1.1121074 1.1206872 1.1397013 1.1682547 :EIG00141: 1.1741039 1.1856588 1.1871336 1.1900478 1.1984000 :EIG00146: 1.2023155 1.2133938 1.2178091 1.2202653 1.3605787 :EIG00151: 1.4330521 1.4346215 1.4929576 1.5251456 1.5647646 :EIG00156: 1.6579289 1.6631804 1.6922973 1.6976982 1.6988105 :EIG00161: 1.7074595 1.7125696 1.7272256 1.7559357 1.7776033 :EIG00166: 1.7824282 1.7872673 1.7910006 1.8018461 1.8269042 :EIG00171: 1.8410650 1.8625259 1.8735528 1.8864873 1.9159256 :EIG00176: 1.9336135 1.9500757 1.9566698 1.9665721 1.9916179 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542716 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4803 0.0375 1.9805 1.9821 1.9830 0.2448 0.2740 0.4893 0.2884 0.1838 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4385 5.7788 -1.7149 0.0502 -0.5981 0.0056 -0.5887 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: 0.0853 0.3587 0.1667 0.3685 1.4301 0.6200 0.0319 0.3991 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66164 1.90055 -1.27126 2.93289 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691765 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2206 0.3682 0.1681 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9430 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4497 0.2775 0.4553 0.3540 0.4335 0.1633 0.4659 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49396 -9.61185 1.70159 1.79236 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732898 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0052 0.0171 0.0041 1.3395 1.3298 1.3359 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6236 0.0427 -0.8102 0.0065 -1.2710 0.0018 -1.5267 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: 0.0141 0.3968 3.9625 0.4080 0.0106 0.6071 0.0023 0.5781 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56758 0.08735 -0.01513 0.58271 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729399 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3361 1.3360 1.3319 0.0030 0.0026 0.0029 0.0041 0.0033 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: 1.6903 -0.6253 0.0398 -0.8227 0.0061 -1.2966 0.0017 -1.5554 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: 0.0142 0.3929 3.9642 0.4097 0.0097 0.5927 0.0021 0.5606 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05889 -0.43459 -0.44700 0.38811 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.071854 :SUM : SUM OF EIGENVALUES = -75.071002075 :XSUM : SUM OF EIGENVALUES = -107.159161700 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24171268368 Phidc= 5.38478910164 Eimp-TrlogGimp= 2.3300407007 Tr(Sigma*G)/2-Phidc= -4.14307641796 = 8.73936686465 sum_i Sigma_oo(i)*n(i)/2= 4.43058006407 *n/2= 4.7059647448 :EORB -1.21804210746 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638766027 Ry :2S 001: 2S -38.327702766 Ry :2PP001: 2P* -31.796065764 Ry :2P 001: 2P -31.371995743 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.512538382 1.069708824 -11.462733663 0.000000000 :1S 002: 1S -2844.609175247 Ry :2S 002: 2S -451.594009809 Ry :2PP002: 2P* -425.808270373 Ry :2P 002: 2P -395.442939334 Ry :3S 002: 3S -95.598312203 Ry :3PP002: 3P* -84.732376054 Ry :3P 002: 3P -78.813860315 Ry :3DD002: 3D* -59.792156591 Ry :3D 002: 3D -58.525986295 Ry :4S 002: 4S -18.303423618 Ry :4PP002: 4P* -14.306577199 Ry :4P 002: 4P -13.048763036 Ry :4DD002: 4D* -6.500238853 Ry :4D 002: 4D -6.282101189 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.775563396 11.501998971 24.179222793 0.000000000 :1S 003: 1S -36.453414663 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.665636676 5.852290449 7.673821881 -15.977144513 :1S 004: 1S -36.456072712 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838159 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.608134 0.000000 8473.913788 8571.521922 :RTO002: 2 491.082236 0.000000 537553.496232 538044.578468 :RTO003: 3 14.975418 0.000000 304.060029 319.035447 :RTO004: 4 14.969072 0.000000 304.061456 319.030528 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3673123 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5427156 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901465 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7328983 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293987 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06554 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3086536 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413211 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900306 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327171 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293839 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013175 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002128 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002409 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000403 :DIS : CHARGE DISTANCE ( 0.0013175 for atom 1 spin 1) 0.0003703 :BIG check (qbig,qrms,qtot) 0.439D-03 0.429D-03 0.370D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.032468511125124E-009 20 :PLANE: INTERSTITIAL TOTAL 55.60991 DISTAN 0.198D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.106D-01 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.244D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 148 :INFO : Bounds 0.556D-01 0.200D+00 0.896D+00 0.556D-01 :DIRM : MEMORY 8/8 RESCALE 2.436 RED 2.306 PRED 0.899 NEXT 0.112 :INFO : DMIXM and Projections 0.556D-01 0.112D+00 :DIRP : |BROYD|= 0.130D-02 |PRATT|= 0.305D-03 ANGLE= 19.0 DEGREES :DIRB : |BROYD|= 0.220D-02 |PRATT|= 0.676D-03 ANGLE= 35.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3073962 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5415113 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900975 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327445 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293988 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73620332 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 2.330 -2.125 -0.957 0.000 partial forces :FOR003: 3.ATOM 29.299 -28.576 -6.468 0.000 partial forces :FOR004: 4.ATOM 27.771 -11.222 -18.777 17.108 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.957 0.000 -2.125 partial forces :FCA003: 3.ATOM -6.468 0.000 -28.576 partial forces :FCA004: 4.ATOM -11.222 -18.777 17.108 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 -0.956610854 0.000000000 -2.125011025 partial forces :FGL003: 3.ATOM -6.468376575 0.000000000 -28.576018580 partial forces :FGL004: 4.ATOM -11.222418060 -18.776977153 17.108497705 partial forces ------- LaTiO3.scf0 -------- --------- :ITE171:171. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23802E+00 :EFG001: EFG = -3.34413 *10**21 V / m**2 V20 TOT/SRF= 2.53654 0.06092 V22 TOT/SRF= -0.20239 -0.01102 V22M TOT/SRF= 1.86692 0.02355 V21 TOT/SRF= -0.06490 0.00302 V21M TOT/SRF= -0.23120 -0.01117 -1.66686 1.86692 -0.06490 -3.34413 0.00000 0.00000 1.86692 -1.26209 -0.23120 0.00000 0.39509 0.00000 -0.06490 -0.23120 2.92895 0.00000 0.00000 2.94904 MAIN DIRECTIONS OF THE EFG 1.0000 0.9018 -0.0442 -0.8992 1.0000 -0.0745 -0.0228 0.1143 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.1 :ETA001: ASYMM. ETA = 0.76371 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25890E+00 :EFG002: EFG = -10.86977 *10**21 V / m**2 V20 TOT/SRF= 1.55216 0.00561 V22 TOT/SRF= -2.59886 -0.00723 V22M TOT/SRF= -9.62908 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49500 -9.62908 0.00000 -10.86977 0.00000 0.00000 -9.62908 1.70272 0.00000 0.00000 9.07749 0.00000 0.00000 0.00000 1.79228 0.00000 0.00000 1.79228 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7659 0.0000 0.7659 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67023 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71702E+00 :EFG003: EFG = 1.40904 *10**21 V / m**2 V20 TOT/SRF= 1.22027 0.64328 V22 TOT/SRF= -0.15694 0.10620 V22M TOT/SRF= 0.15777 0.06223 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86147 0.15777 0.00000 -0.92706 0.00000 0.00000 0.15777 -0.54758 0.00000 0.00000 -0.48198 0.00000 0.00000 0.00000 1.40904 0.00000 0.00000 1.40904 MAIN DIRECTIONS OF THE EFG 1.0000 0.4158 0.0000 -0.4158 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.6 :ETA003: ASYMM. ETA = 0.31587 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71703E+00 :EFG004: EFG = -1.49932 *10**21 V / m**2 V20 TOT/SRF= 0.51042 0.15825 V22 TOT/SRF= 0.58200 0.29779 V22M TOT/SRF= -0.36702 0.05894 V21 TOT/SRF= 0.90239 0.55328 V21M TOT/SRF= 0.75992 -0.02859 0.28731 -0.36702 0.90239 1.41282 0.00000 0.00000 -0.36702 -0.87669 0.75992 0.00000 0.08650 0.00000 0.90239 0.75992 0.58939 0.00000 0.00000 -1.49932 MAIN DIRECTIONS OF THE EFG 0.7318 1.0000 0.4978 0.2146 -0.8196 1.0000 1.0000 -0.5559 -0.5789 :ANG004: ANGLE WITH OLD X-AXIS = 56.8 :ETA004: ASYMM. ETA = 0.88461 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.900781593 -3.500200352 10.323547687 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.449861310 -40.026914687 -30.708868538 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.570959496 -17.035418412 -26.354904396 33.044301827 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1728851E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1728851E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087329E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087329E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9128820E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9128820E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8154973E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8154973E-03 :DEN : DENSITY INTEGRAL = -29861.90595332 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92194 -0.92194 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31434 -0.31434 :VZERO:v0,v0c,v0x -1.81621 -0.92194 -0.89427 v5,v5c,v5x -1.81621 -0.92194 -0.89427 :VZERY:v0,v0c,v0x -1.23936 -0.31434 -0.92502 v5,v5c,v5x -1.23936 -0.31434 -0.92502 :VZERX:v0,v0c,v0x -1.85384 -0.95649 -0.89734 v5,v5c,v5x -1.85384 -0.95649 -0.89734 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5256 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 185 LOCAL ORBITAL :E1_0001: E( 1)= -1.7879 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 177 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 188 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 189 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 101 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6020 E(BOTTOM)= -1.531 E(TOP)= 0.327 1 2 199 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 196 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4699682 -3.4696462 -3.4693500 -3.4690449 -1.7492943 :EIG00006: -1.7489658 -1.7445112 -1.7441985 -1.7344950 -1.7344290 :EIG00011: -1.7315329 -1.7297748 -1.7177760 -1.7151404 -1.7150690 :EIG00016: -1.7124110 -1.6526812 -1.6465220 -1.6450047 -1.6419556 :EIG00021: -0.7231543 -0.6789075 -0.6739877 -0.6598827 -0.6570700 :EIG00026: -0.6527508 -0.6376946 -0.6346270 -0.6218361 -0.6180182 :EIG00031: -0.6049495 -0.6033188 -0.4586458 -0.4570074 -0.4540291 :EIG00036: -0.4507172 -0.4392210 -0.4322126 -0.4301640 -0.4277461 :EIG00041: -0.4252484 -0.3979684 -0.3787184 -0.3766005 0.2629134 :EIG00046: 0.2637432 0.2751002 0.2881932 0.3223172 0.3241758 :EIG00051: 0.3267061 0.3513428 0.3530751 0.3568343 0.3613034 :EIG00056: 0.3640184 0.3747852 0.3795453 0.3855058 0.3903622 :EIG00061: 0.3951403 0.3982002 0.4059948 0.4256328 0.4461776 :EIG00066: 0.4505464 0.4536446 0.4666371 0.4715768 0.4741712 :EIG00071: 0.4910909 0.5030980 0.5074343 0.5101505 0.5156585 :EIG00076: 0.5200162 0.5319202 0.5421780 0.5468261 0.5504324 :EIG00081: 0.7719477 0.7753321 0.7810370 0.7976470 0.8555756 :EIG00086: 0.8655742 0.8793674 0.8839019 0.8908984 0.8923000 :EIG00091: 0.8952858 0.8959603 0.9012017 0.9026736 0.9046838 :EIG00096: 0.9105595 0.9124010 0.9151055 0.9174478 0.9202563 :EIG00101: 0.9204673 0.9225134 0.9236914 0.9255555 0.9260387 :EIG00106: 0.9293796 0.9317515 0.9319103 0.9336710 0.9348662 :EIG00111: 0.9353676 0.9366218 0.9378817 0.9408050 0.9415895 :EIG00116: 0.9425663 0.9441300 0.9464282 0.9487163 0.9562787 :EIG00121: 0.9573495 0.9704691 0.9788000 0.9804597 0.9875926 :EIG00126: 0.9973247 0.9980596 1.0031648 1.0154414 1.0240400 :EIG00131: 1.0615385 1.0707452 1.0829111 1.0843742 1.0887601 :EIG00136: 1.0958931 1.1121097 1.1206994 1.1397057 1.1682269 :EIG00141: 1.1740710 1.1857309 1.1871213 1.1901303 1.1984302 :EIG00146: 1.2023550 1.2133738 1.2177885 1.2202395 1.3605617 :EIG00151: 1.4330269 1.4346010 1.4929351 1.5251249 1.5647445 :EIG00156: 1.6579063 1.6631567 1.6922882 1.6976900 1.6987996 :EIG00161: 1.7074477 1.7125574 1.7272029 1.7559259 1.7776018 :EIG00166: 1.7824124 1.7872660 1.7909867 1.8018477 1.8268991 :EIG00171: 1.8410614 1.8625140 1.8735400 1.8864771 1.9159184 :EIG00176: 1.9336037 1.9500581 1.9566581 1.9665501 1.9916096 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542172 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9454 1.4799 0.0375 1.9805 1.9820 1.9829 0.2447 0.2739 0.4892 0.2883 0.1838 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4384 5.7787 -1.7147 0.0502 -0.5981 0.0056 -0.5887 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: 0.0852 0.3587 0.1668 0.3685 1.4297 0.6200 0.0319 0.3991 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66086 1.90003 -1.27134 2.93220 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691798 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2206 0.3682 0.1681 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9430 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4498 0.2775 0.4554 0.3540 0.4335 0.1633 0.4659 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49375 -9.61212 1.70131 1.79244 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732893 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0052 0.0171 0.0041 1.3395 1.3298 1.3360 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6236 0.0427 -0.8102 0.0065 -1.2710 0.0018 -1.5266 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: 0.0141 0.3967 3.9625 0.4080 0.0106 0.6071 0.0023 0.5781 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56667 0.08742 -0.01347 0.58014 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729424 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3361 1.3360 1.3319 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8227 0.0061 -1.2966 0.0017 -1.5553 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: 0.0142 0.3930 3.9642 0.4097 0.0097 0.5927 0.0021 0.5606 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05822 -0.43474 -0.44574 0.38752 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.070657 :SUM : SUM OF EIGENVALUES = -75.068788884 :XSUM : SUM OF EIGENVALUES = -107.156052830 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24171268368 Phidc= 5.38478910164 Eimp-TrlogGimp= 2.3300407007 Tr(Sigma*G)/2-Phidc= -4.14307641796 = 8.73936686465 sum_i Sigma_oo(i)*n(i)/2= 4.43058006407 *n/2= 4.7059647448 :EORB -1.21804210746 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638467771 Ry :2S 001: 2S -38.327457799 Ry :2PP001: 2P* -31.795813965 Ry :2P 001: 2P -31.371744413 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.374942447 1.325322512 -11.297470333 0.000000000 :1S 002: 1S -2844.609147179 Ry :2S 002: 2S -451.593991121 Ry :2PP002: 2P* -425.808249922 Ry :2P 002: 2P -395.442919534 Ry :3S 002: 3S -95.598308697 Ry :3PP002: 3P* -84.732371781 Ry :3P 002: 3P -78.813856839 Ry :3DD002: 3D* -59.792151049 Ry :3D 002: 3D -58.525981030 Ry :4S 002: 4S -18.303435649 Ry :4PP002: 4P* -14.306589477 Ry :4P 002: 4P -13.048775817 Ry :4DD002: 4D* -6.500252544 Ry :4D 002: 4D -6.282115058 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.779951571 11.448295848 24.209550354 0.000000000 :1S 003: 1S -36.453381503 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.617094384 5.837992802 7.634496447 -15.944544751 :1S 004: 1S -36.456069852 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838157 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.606849 0.000000 8473.913055 8571.519904 :RTO002: 2 491.078342 0.000000 537553.492429 538044.570772 :RTO003: 3 14.975361 0.000000 304.059993 319.035354 :RTO004: 4 14.968934 0.000000 304.061430 319.030364 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3676020 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5421717 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901791 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7328931 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294244 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06397 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3073962 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5415113 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900975 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327445 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293988 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006019 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001032 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001672 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000222 :DIS : CHARGE DISTANCE ( 0.0006019 for atom 1 spin 1) 0.0001833 :BIG check (qbig,qrms,qtot) 0.201D-03 0.200D-03 0.183D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 9.586162033793097E-010 20 :PLANE: INTERSTITIAL TOTAL 55.60625 DISTAN 0.111D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.566D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.240D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 149 :INFO : Bounds 0.103D+00 0.200D+00 0.491D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 2.396 RED 0.541 PRED 0.112 NEXT 0.204 :INFO : DMIXM and Projections 0.103D+00 0.204D+00 :DIRP : |BROYD|= 0.243D-04 |PRATT|= 0.311D-03 ANGLE= 117.0 DEGREES :DIRB : |BROYD|= 0.842D-04 |PRATT|= 0.674D-03 ANGLE= 111.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3074065 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5415053 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901006 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327457 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293984 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73713010 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 2.383 -2.175 -0.974 0.000 partial forces :FOR003: 3.ATOM 29.308 -28.579 -6.499 0.000 partial forces :FOR004: 4.ATOM 27.717 -11.197 -18.720 17.100 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.974 0.000 -2.175 partial forces :FCA003: 3.ATOM -6.499 0.000 -28.579 partial forces :FCA004: 4.ATOM -11.197 -18.720 17.100 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 -0.973922646 0.000000000 -2.174877840 partial forces :FGL003: 3.ATOM -6.499318184 0.000000000 -28.578618839 partial forces :FGL004: 4.ATOM -11.197425610 -18.720407949 17.099757076 partial forces ------- LaTiO3.scf0 -------- --------- :ITE172:172. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23802E+00 :EFG001: EFG = -3.34389 *10**21 V / m**2 V20 TOT/SRF= 2.53638 0.06092 V22 TOT/SRF= -0.20244 -0.01102 V22M TOT/SRF= 1.86677 0.02354 V21 TOT/SRF= -0.06492 0.00302 V21M TOT/SRF= -0.23111 -0.01117 -1.66681 1.86677 -0.06492 -3.34389 0.00000 0.00000 1.86677 -1.26194 -0.23111 0.00000 0.39505 0.00000 -0.06492 -0.23111 2.92876 0.00000 0.00000 2.94884 MAIN DIRECTIONS OF THE EFG 1.0000 0.9018 -0.0442 -0.8992 1.0000 -0.0745 -0.0228 0.1143 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.1 :ETA001: ASYMM. ETA = 0.76372 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25890E+00 :EFG002: EFG = -10.86979 *10**21 V / m**2 V20 TOT/SRF= 1.55222 0.00561 V22 TOT/SRF= -2.59884 -0.00723 V22M TOT/SRF= -9.62907 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49501 -9.62907 0.00000 -10.86979 0.00000 0.00000 -9.62907 1.70266 0.00000 0.00000 9.07744 0.00000 0.00000 0.00000 1.79235 0.00000 0.00000 1.79235 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7659 0.0000 0.7659 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67021 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71702E+00 :EFG003: EFG = 1.40913 *10**21 V / m**2 V20 TOT/SRF= 1.22034 0.64329 V22 TOT/SRF= -0.15686 0.10620 V22M TOT/SRF= 0.15777 0.06223 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86142 0.15777 0.00000 -0.92705 0.00000 0.00000 0.15777 -0.54770 0.00000 0.00000 -0.48208 0.00000 0.00000 0.00000 1.40913 0.00000 0.00000 1.40913 MAIN DIRECTIONS OF THE EFG 1.0000 0.4159 0.0000 -0.4159 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.6 :ETA003: ASYMM. ETA = 0.31577 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71703E+00 :EFG004: EFG = -1.49930 *10**21 V / m**2 V20 TOT/SRF= 0.51045 0.15825 V22 TOT/SRF= 0.58206 0.29779 V22M TOT/SRF= -0.36698 0.05894 V21 TOT/SRF= 0.90241 0.55328 V21M TOT/SRF= 0.75988 -0.02859 0.28735 -0.36698 0.90241 1.41286 0.00000 0.00000 -0.36698 -0.87677 0.75988 0.00000 0.08644 0.00000 0.90241 0.75988 0.58942 0.00000 0.00000 -1.49930 MAIN DIRECTIONS OF THE EFG 0.7318 1.0000 0.4978 0.2146 -0.8196 1.0000 1.0000 -0.5559 -0.5789 :ANG004: ANGLE WITH OLD X-AXIS = 56.8 :ETA004: ASYMM. ETA = 0.88470 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.931383835 -3.540809806 10.342041311 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.450645697 -40.025007965 -30.712642163 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.568480242 -17.033981399 -26.352522994 33.043522832 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1728854E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1728854E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087343E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087343E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9128807E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9128807E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8155008E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8155008E-03 :DEN : DENSITY INTEGRAL = -29861.90725284 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92194 -0.92194 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31434 -0.31434 :VZERO:v0,v0c,v0x -1.81621 -0.92194 -0.89427 v5,v5c,v5x -1.81621 -0.92194 -0.89427 :VZERY:v0,v0c,v0x -1.23936 -0.31434 -0.92502 v5,v5c,v5x -1.23936 -0.31434 -0.92502 :VZERX:v0,v0c,v0x -1.85384 -0.95649 -0.89735 v5,v5c,v5x -1.85384 -0.95649 -0.89735 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5256 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 185 LOCAL ORBITAL :E1_0001: E( 1)= -1.7879 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 172 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 187 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 191 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 101 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6020 E(BOTTOM)= -1.531 E(TOP)= 0.327 1 2 198 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 193 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4699721 -3.4696502 -3.4693540 -3.4690489 -1.7492972 :EIG00006: -1.7489687 -1.7445142 -1.7442015 -1.7344985 -1.7344325 :EIG00011: -1.7315364 -1.7297783 -1.7177807 -1.7151448 -1.7150738 :EIG00016: -1.7124157 -1.6526782 -1.6465191 -1.6450017 -1.6419526 :EIG00021: -0.7231542 -0.6789074 -0.6739872 -0.6598823 -0.6570692 :EIG00026: -0.6527504 -0.6376947 -0.6346270 -0.6218361 -0.6180176 :EIG00031: -0.6049499 -0.6033184 -0.4586437 -0.4570052 -0.4540268 :EIG00036: -0.4507148 -0.4392185 -0.4322102 -0.4301616 -0.4277438 :EIG00041: -0.4252462 -0.3979666 -0.3787164 -0.3765986 0.2629129 :EIG00046: 0.2637430 0.2750993 0.2881930 0.3223161 0.3241750 :EIG00051: 0.3267049 0.3513428 0.3530751 0.3568340 0.3613031 :EIG00056: 0.3640184 0.3747854 0.3795450 0.3855055 0.3903623 :EIG00061: 0.3951403 0.3982000 0.4059949 0.4256334 0.4461781 :EIG00066: 0.4505466 0.4536451 0.4666374 0.4715779 0.4741713 :EIG00071: 0.4910915 0.5030984 0.5074348 0.5101502 0.5156581 :EIG00076: 0.5200159 0.5319202 0.5421780 0.5468262 0.5504324 :EIG00081: 0.7719456 0.7753301 0.7810350 0.7976449 0.8555744 :EIG00086: 0.8655730 0.8793672 0.8839012 0.8909010 0.8923005 :EIG00091: 0.8952871 0.8959620 0.9012046 0.9026749 0.9046879 :EIG00096: 0.9105631 0.9124042 0.9151095 0.9174521 0.9202605 :EIG00101: 0.9204717 0.9225175 0.9236954 0.9255577 0.9260428 :EIG00106: 0.9293836 0.9317555 0.9319143 0.9336739 0.9348704 :EIG00111: 0.9353716 0.9366248 0.9378860 0.9408086 0.9415932 :EIG00116: 0.9425701 0.9441341 0.9464319 0.9487172 0.9562789 :EIG00121: 0.9573519 0.9704703 0.9787992 0.9804585 0.9875908 :EIG00126: 0.9973244 0.9980605 1.0031649 1.0154402 1.0240415 :EIG00131: 1.0615395 1.0707467 1.0829127 1.0843721 1.0887607 :EIG00136: 1.0958939 1.1121100 1.1206994 1.1397063 1.1682286 :EIG00141: 1.1740728 1.1857291 1.1871221 1.1901282 1.1984296 :EIG00146: 1.2023542 1.2133750 1.2177896 1.2202409 1.3605624 :EIG00151: 1.4330279 1.4346019 1.4929359 1.5251255 1.5647452 :EIG00156: 1.6579073 1.6631576 1.6922887 1.6976902 1.6988000 :EIG00161: 1.7074481 1.7125578 1.7272039 1.7559260 1.7776017 :EIG00166: 1.7824129 1.7872660 1.7909869 1.8018474 1.8268994 :EIG00171: 1.8410611 1.8625145 1.8735405 1.8864778 1.9159185 :EIG00176: 1.9336039 1.9500581 1.9566582 1.9665503 1.9916096 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542260 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4799 0.0375 1.9805 1.9821 1.9830 0.2447 0.2739 0.4892 0.2883 0.1838 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4384 5.7788 -1.7147 0.0502 -0.5981 0.0056 -0.5887 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: 0.0852 0.3588 0.1667 0.3684 1.4297 0.6200 0.0319 0.3991 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66093 1.90010 -1.27140 2.93233 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691795 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1681 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9430 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4498 0.2775 0.4554 0.3540 0.4335 0.1633 0.4659 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49379 -9.61214 1.70131 1.79248 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732886 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0052 0.0171 0.0041 1.3395 1.3298 1.3360 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6236 0.0427 -0.8102 0.0065 -1.2710 0.0018 -1.5266 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: 0.0141 0.3967 3.9625 0.4081 0.0106 0.6071 0.0023 0.5781 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56670 0.08742 -0.01352 0.58022 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729428 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3361 1.3360 1.3319 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8227 0.0061 -1.2966 0.0017 -1.5553 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: 0.0142 0.3930 3.9642 0.4097 0.0097 0.5927 0.0021 0.5606 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05825 -0.43474 -0.44579 0.38754 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.070690 :SUM : SUM OF EIGENVALUES = -75.068813217 :XSUM : SUM OF EIGENVALUES = -107.156119258 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24171268368 Phidc= 5.38478910164 Eimp-TrlogGimp= 2.3300407007 Tr(Sigma*G)/2-Phidc= -4.14307641796 = 8.73936686465 sum_i Sigma_oo(i)*n(i)/2= 4.43058006407 *n/2= 4.7059647448 :EORB -1.21804210746 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638468353 Ry :2S 001: 2S -38.327461621 Ry :2PP001: 2P* -31.795817440 Ry :2P 001: 2P -31.371747910 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.394620900 1.361960088 -11.312932872 0.000000000 :1S 002: 1S -2844.609137277 Ry :2S 002: 2S -451.593981494 Ry :2PP002: 2P* -425.808240234 Ry :2P 002: 2P -395.442909868 Ry :3S 002: 3S -95.598299922 Ry :3PP002: 3P* -84.732362957 Ry :3P 002: 3P -78.813848078 Ry :3DD002: 3D* -59.792142137 Ry :3D 002: 3D -58.525972137 Ry :4S 002: 4S -18.303429085 Ry :4PP002: 4P* -14.306583021 Ry :4P 002: 4P -13.048769508 Ry :4DD002: 4D* -6.500246530 Ry :4D 002: 4D -6.282109092 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.780436408 11.447939313 24.210255258 0.000000000 :1S 003: 1S -36.453378741 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.617274941 5.837947428 7.634681340 -15.944683657 :1S 004: 1S -36.456071303 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838156 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.606759 0.000000 8473.913019 8571.519778 :RTO002: 2 491.088902 0.000000 537553.492016 538044.580918 :RTO003: 3 14.975310 0.000000 304.059992 319.035302 :RTO004: 4 14.968954 0.000000 304.061430 319.030385 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3676047 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5422603 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901766 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7328859 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294277 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06432 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3074065 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5415053 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901006 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327457 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293984 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006837 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000928 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001561 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000241 :DIS : CHARGE DISTANCE ( 0.0006837 for atom 1 spin 1) 0.0001961 :BIG check (qbig,qrms,qtot) 0.228D-03 0.224D-03 0.196D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.122885482485530E-009 20 :PLANE: INTERSTITIAL TOTAL 55.60628 DISTAN 0.121D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.620D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.236D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 150 :INFO : Bounds 0.939D-01 0.200D+00 0.597D+00 0.939D-01 :DIRM : MEMORY 8/8 RESCALE 2.359 RED 1.094 PRED 0.204 NEXT 0.167 :INFO : DMIXM and Projections 0.939D-01 0.167D+00 :DIRP : |BROYD|= 0.313D-03 |PRATT|= 0.304D-03 ANGLE= 38.6 DEGREES :DIRB : |BROYD|= 0.694D-03 |PRATT|= 0.671D-03 ANGLE= 63.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.094 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3071093 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5415379 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901277 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327546 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294012 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73710416 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 2.385 -2.179 -0.971 0.000 partial forces :FOR003: 3.ATOM 29.308 -28.577 -6.502 0.000 partial forces :FOR004: 4.ATOM 27.714 -11.196 -18.718 17.099 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.971 0.000 -2.179 partial forces :FCA003: 3.ATOM -6.502 0.000 -28.577 partial forces :FCA004: 4.ATOM -11.196 -18.718 17.099 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 -0.970891561 0.000000000 -2.178849718 partial forces :FGL003: 3.ATOM -6.502386905 0.000000000 -28.577068652 partial forces :FGL004: 4.ATOM -11.196033971 -18.717841654 17.098839175 partial forces ------- LaTiO3.scf0 -------- --------- :ITE173:173. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23802E+00 :EFG001: EFG = -3.34276 *10**21 V / m**2 V20 TOT/SRF= 2.53548 0.06089 V22 TOT/SRF= -0.20256 -0.01101 V22M TOT/SRF= 1.86615 0.02352 V21 TOT/SRF= -0.06484 0.00302 V21M TOT/SRF= -0.23092 -0.01116 -1.66642 1.86615 -0.06484 -3.34276 0.00000 0.00000 1.86615 -1.26130 -0.23092 0.00000 0.39499 0.00000 -0.06484 -0.23092 2.92771 0.00000 0.00000 2.94777 MAIN DIRECTIONS OF THE EFG 1.0000 0.9017 -0.0442 -0.8991 1.0000 -0.0744 -0.0228 0.1143 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.1 :ETA001: ASYMM. ETA = 0.76367 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25889E+00 :EFG002: EFG = -10.86969 *10**21 V / m**2 V20 TOT/SRF= 1.55250 0.00561 V22 TOT/SRF= -2.59872 -0.00723 V22M TOT/SRF= -9.62883 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49506 -9.62883 0.00000 -10.86969 0.00000 0.00000 -9.62883 1.70238 0.00000 0.00000 9.07701 0.00000 0.00000 0.00000 1.79268 0.00000 0.00000 1.79268 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7659 0.0000 0.7659 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67015 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71701E+00 :EFG003: EFG = 1.40866 *10**21 V / m**2 V20 TOT/SRF= 1.21994 0.64328 V22 TOT/SRF= -0.15661 0.10619 V22M TOT/SRF= 0.15781 0.06223 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86095 0.15781 0.00000 -0.92666 0.00000 0.00000 0.15781 -0.54772 0.00000 0.00000 -0.48200 0.00000 0.00000 0.00000 1.40866 0.00000 0.00000 1.40866 MAIN DIRECTIONS OF THE EFG 1.0000 0.4164 0.0000 -0.4164 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.6 :ETA003: ASYMM. ETA = 0.31566 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71702E+00 :EFG004: EFG = -1.49885 *10**21 V / m**2 V20 TOT/SRF= 0.51039 0.15825 V22 TOT/SRF= 0.58194 0.29778 V22M TOT/SRF= -0.36679 0.05895 V21 TOT/SRF= 0.90185 0.55327 V21M TOT/SRF= 0.75979 -0.02858 0.28727 -0.36679 0.90185 1.41230 0.00000 0.00000 -0.36679 -0.87661 0.75979 0.00000 0.08655 0.00000 0.90185 0.75979 0.58934 0.00000 0.00000 -1.49885 MAIN DIRECTIONS OF THE EFG 0.7316 1.0000 0.4976 0.2147 -0.8192 1.0000 1.0000 -0.5557 -0.5787 :ANG004: ANGLE WITH OLD X-AXIS = 56.8 :ETA004: ASYMM. ETA = 0.88451 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 11.021961722 -3.708183577 10.379451563 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.450170794 -40.010141212 -30.731227332 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.547825919 -17.022924595 -26.333114587 33.036215890 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1728787E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1728787E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087411E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087411E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9129428E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9129428E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8155711E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8155711E-03 :DEN : DENSITY INTEGRAL = -29861.91535941 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92193 -0.92193 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31433 -0.31433 :VZERO:v0,v0c,v0x -1.81619 -0.92193 -0.89426 v5,v5c,v5x -1.81619 -0.92193 -0.89426 :VZERY:v0,v0c,v0x -1.23935 -0.31433 -0.92502 v5,v5c,v5x -1.23935 -0.31433 -0.92502 :VZERX:v0,v0c,v0x -1.85382 -0.95648 -0.89734 v5,v5c,v5x -1.85382 -0.95648 -0.89734 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5256 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 185 LOCAL ORBITAL :E1_0001: E( 1)= -1.7878 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 177 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 187 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 196 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 101 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6020 E(BOTTOM)= -1.531 E(TOP)= 0.327 1 2 197 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 192 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4699423 -3.4696204 -3.4693241 -3.4690190 -1.7492654 :EIG00006: -1.7489368 -1.7444820 -1.7441692 -1.7344708 -1.7344055 :EIG00011: -1.7315087 -1.7297504 -1.7177592 -1.7151231 -1.7150520 :EIG00016: -1.7123939 -1.6526748 -1.6465150 -1.6449982 -1.6419490 :EIG00021: -0.7231589 -0.6789108 -0.6739898 -0.6598850 -0.6570707 :EIG00026: -0.6527533 -0.6376997 -0.6346313 -0.6218399 -0.6180187 :EIG00031: -0.6049548 -0.6033199 -0.4586436 -0.4570051 -0.4540262 :EIG00036: -0.4507142 -0.4392174 -0.4322093 -0.4301608 -0.4277427 :EIG00041: -0.4252457 -0.3979670 -0.3787162 -0.3765984 0.2629106 :EIG00046: 0.2637391 0.2750973 0.2881943 0.3223173 0.3241780 :EIG00051: 0.3267064 0.3513391 0.3530713 0.3568306 0.3612986 :EIG00056: 0.3640158 0.3747840 0.3795426 0.3855016 0.3903594 :EIG00061: 0.3951383 0.3981968 0.4059911 0.4256334 0.4461763 :EIG00066: 0.4505469 0.4536424 0.4666333 0.4715769 0.4741664 :EIG00071: 0.4910885 0.5030946 0.5074317 0.5101453 0.5156535 :EIG00076: 0.5200105 0.5319155 0.5421741 0.5468231 0.5504292 :EIG00081: 0.7719581 0.7753442 0.7810501 0.7976612 0.8555896 :EIG00086: 0.8655861 0.8793762 0.8839166 0.8909068 0.8923149 :EIG00091: 0.8953002 0.8959751 0.9012134 0.9026862 0.9046975 :EIG00096: 0.9105722 0.9124152 0.9151192 0.9174625 0.9202701 :EIG00101: 0.9204821 0.9225277 0.9237058 0.9255708 0.9260540 :EIG00106: 0.9293948 0.9317664 0.9319241 0.9336867 0.9348814 :EIG00111: 0.9353829 0.9366379 0.9378967 0.9408190 0.9416035 :EIG00116: 0.9425813 0.9441448 0.9464433 0.9487302 0.9562909 :EIG00121: 0.9573589 0.9704799 0.9788112 0.9804725 0.9876061 :EIG00126: 0.9973323 0.9980644 1.0031698 1.0154525 1.0240407 :EIG00131: 1.0615373 1.0707442 1.0829109 1.0843863 1.0887644 :EIG00136: 1.0958943 1.1121123 1.1207036 1.1397104 1.1682273 :EIG00141: 1.1740708 1.1857430 1.1871224 1.1901442 1.1984363 :EIG00146: 1.2023627 1.2133743 1.2177887 1.2202395 1.3605602 :EIG00151: 1.4330244 1.4345994 1.4929330 1.5251224 1.5647422 :EIG00156: 1.6579047 1.6631544 1.6922881 1.6976889 1.6987983 :EIG00161: 1.7074463 1.7125560 1.7272017 1.7559239 1.7776005 :EIG00166: 1.7824105 1.7872657 1.7909840 1.8018471 1.8268992 :EIG00171: 1.8410594 1.8625131 1.8735392 1.8864776 1.9159170 :EIG00176: 1.9336023 1.9500535 1.9566555 1.9665456 1.9916078 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.538182 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4758 0.0375 1.9805 1.9821 1.9830 0.2437 0.2736 0.4878 0.2882 0.1825 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4384 5.7788 -1.7147 0.0502 -0.5981 0.0056 -0.5887 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: 0.0852 0.3580 0.1667 0.3691 1.4256 0.6195 0.0319 0.3990 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66518 1.89719 -1.26781 2.93300 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691793 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3683 0.1681 1.7425 1.7390 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9430 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4495 0.2775 0.4552 0.3541 0.4336 0.1633 0.4658 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49381 -9.61208 1.70249 1.79132 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732764 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0051 0.0171 0.0041 1.3394 1.3297 1.3360 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6236 0.0427 -0.8102 0.0065 -1.2710 0.0018 -1.5266 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: 0.0141 0.3960 3.9624 0.4082 0.0106 0.6068 0.0023 0.5777 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56431 0.08676 -0.01277 0.57708 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729367 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3361 1.3360 1.3319 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8227 0.0061 -1.2966 0.0017 -1.5553 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: 0.0142 0.3924 3.9642 0.4096 0.0097 0.5924 0.0021 0.5602 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05682 -0.43574 -0.44338 0.38656 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.050700 :SUM : SUM OF EIGENVALUES = -75.085872550 :XSUM : SUM OF EIGENVALUES = -107.146023802 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24101974014 Phidc= 5.38525393061 Eimp-TrlogGimp= 2.29556337193 Tr(Sigma*G)/2-Phidc= -4.14423419047 = 8.73888364827 sum_i Sigma_oo(i)*n(i)/2= 4.43037221941 *n/2= 4.7061107516 :EORB -1.21838248633 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638382953 Ry :2S 001: 2S -38.327404701 Ry :2PP001: 2P* -31.795757165 Ry :2P 001: 2P -31.371687856 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.442254499 1.511007545 -11.342047620 0.000000000 :1S 002: 1S -2844.609100725 Ry :2S 002: 2S -451.593947134 Ry :2PP002: 2P* -425.808205465 Ry :2P 002: 2P -395.442875254 Ry :3S 002: 3S -95.598270431 Ry :3PP002: 3P* -84.732333200 Ry :3P 002: 3P -78.813818651 Ry :3DD002: 3D* -59.792111904 Ry :3D 002: 3D -58.525942009 Ry :4S 002: 4S -18.303409596 Ry :4PP002: 4P* -14.306563959 Ry :4P 002: 4P -13.048751043 Ry :4DD002: 4D* -6.500229284 Ry :4D 002: 4D -6.282092047 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.781149474 11.437514113 24.215970723 0.000000000 :1S 003: 1S -36.453368721 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.610237319 5.835063451 7.629151360 -15.940169921 :1S 004: 1S -36.456077495 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838154 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.606396 0.000000 8473.912671 8571.519067 :RTO002: 2 491.081255 0.000000 537553.490027 538044.571282 :RTO003: 3 14.975265 0.000000 304.059986 319.035251 :RTO004: 4 14.968826 0.000000 304.061430 319.030256 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3647571 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5381819 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901741 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327638 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293671 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.04417 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3071093 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5415379 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901277 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327546 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294012 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0028898 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000449 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000157 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000537 :DIS : CHARGE DISTANCE ( 0.0028898 for atom 1 spin 1) 0.0006115 :BIG check (qbig,qrms,qtot) 0.963D-03 0.914D-03 0.612D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.379813042129664E-008 20 :PLANE: INTERSTITIAL TOTAL 55.60550 DISTAN 0.422D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.228D-01 % :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.234D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 151 :INFO : Bounds 0.470D-01 0.200D+00 0.247D+01 0.470D-01 :DIRM : MEMORY 8/8 RESCALE 2.341 RED 3.636 PRED 0.167 NEXT 0.040 :INFO : DMIXM and Projections 0.470D-01 0.405D-01 :DIRP : |BROYD|= 0.308D-03 |PRATT|= 0.528D-03 ANGLE= 155.3 DEGREES :DIRB : |BROYD|= 0.611D-03 |PRATT|= 0.122D-02 ANGLE= 129.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3068497 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5415940 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901277 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327539 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294060 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.75520798 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 2.399 -2.197 -0.963 0.000 partial forces :FOR003: 3.ATOM 29.306 -28.573 -6.515 0.000 partial forces :FOR004: 4.ATOM 27.700 -11.188 -18.704 17.096 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.963 0.000 -2.197 partial forces :FCA003: 3.ATOM -6.515 0.000 -28.573 partial forces :FCA004: 4.ATOM -11.188 -18.704 17.096 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 -0.962596057 0.000000000 -2.197176032 partial forces :FGL003: 3.ATOM -6.515256609 0.000000000 -28.572627099 partial forces :FGL004: 4.ATOM -11.187861144 -18.703963227 17.096045969 partial forces ------- LaTiO3.scf0 -------- --------- :ITE174:174. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23804E+00 :EFG001: EFG = -3.34376 *10**21 V / m**2 V20 TOT/SRF= 2.53613 0.06091 V22 TOT/SRF= -0.20270 -0.01102 V22M TOT/SRF= 1.86675 0.02355 V21 TOT/SRF= -0.06464 0.00302 V21M TOT/SRF= -0.23119 -0.01117 -1.66693 1.86675 -0.06464 -3.34376 0.00000 0.00000 1.86675 -1.26154 -0.23119 0.00000 0.39522 0.00000 -0.06464 -0.23119 2.92847 0.00000 0.00000 2.94854 MAIN DIRECTIONS OF THE EFG 1.0000 0.9017 -0.0441 -0.8991 1.0000 -0.0745 -0.0228 0.1143 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.1 :ETA001: ASYMM. ETA = 0.76361 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25887E+00 :EFG002: EFG = -10.86933 *10**21 V / m**2 V20 TOT/SRF= 1.55230 0.00561 V22 TOT/SRF= -2.59859 -0.00723 V22M TOT/SRF= -9.62862 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49481 -9.62862 0.00000 -10.86933 0.00000 0.00000 -9.62862 1.70237 0.00000 0.00000 9.07690 0.00000 0.00000 0.00000 1.79244 0.00000 0.00000 1.79244 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7659 0.0000 0.7659 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67018 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71701E+00 :EFG003: EFG = 1.40722 *10**21 V / m**2 V20 TOT/SRF= 1.21869 0.64324 V22 TOT/SRF= -0.15709 0.10620 V22M TOT/SRF= 0.15779 0.06223 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86070 0.15779 0.00000 -0.92626 0.00000 0.00000 0.15779 -0.54652 0.00000 0.00000 -0.48095 0.00000 0.00000 0.00000 1.40722 0.00000 0.00000 1.40722 MAIN DIRECTIONS OF THE EFG 1.0000 0.4155 0.0000 -0.4155 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.6 :ETA003: ASYMM. ETA = 0.31645 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71702E+00 :EFG004: EFG = -1.49849 *10**21 V / m**2 V20 TOT/SRF= 0.51006 0.15824 V22 TOT/SRF= 0.58124 0.29777 V22M TOT/SRF= -0.36704 0.05894 V21 TOT/SRF= 0.90103 0.55324 V21M TOT/SRF= 0.76005 -0.02859 0.28675 -0.36704 0.90103 1.41117 0.00000 0.00000 -0.36704 -0.87572 0.76005 0.00000 0.08732 0.00000 0.90103 0.76005 0.58897 0.00000 0.00000 -1.49849 MAIN DIRECTIONS OF THE EFG 0.7311 1.0000 0.4978 0.2150 -0.8192 1.0000 1.0000 -0.5550 -0.5790 :ANG004: ANGLE WITH OLD X-AXIS = 56.8 :ETA004: ASYMM. ETA = 0.88345 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.876230397 -3.630443193 10.252427511 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.446994231 -40.001507634 -30.737251243 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.524047527 -17.017469629 -26.310213091 33.024495723 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1728705E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1728705E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087327E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087327E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9130396E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9130396E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8156502E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8156502E-03 :DEN : DENSITY INTEGRAL = -29861.91157694 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92192 -0.92192 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31432 -0.31432 :VZERO:v0,v0c,v0x -1.81618 -0.92192 -0.89426 v5,v5c,v5x -1.81618 -0.92192 -0.89426 :VZERY:v0,v0c,v0x -1.23933 -0.31432 -0.92502 v5,v5c,v5x -1.23933 -0.31432 -0.92502 :VZERX:v0,v0c,v0x -1.85381 -0.95647 -0.89734 v5,v5c,v5x -1.85381 -0.95647 -0.89734 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5255 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 180 LOCAL ORBITAL :E1_0001: E( 1)= -1.7878 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 175 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 186 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 192 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 103 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6020 E(BOTTOM)= -1.531 E(TOP)= 0.327 1 2 199 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 188 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4699050 -3.4695830 -3.4692868 -3.4689817 -1.7492336 :EIG00006: -1.7489049 -1.7444498 -1.7441370 -1.7344374 -1.7343725 :EIG00011: -1.7314749 -1.7297165 -1.7177209 -1.7150853 -1.7150134 :EIG00016: -1.7123551 -1.6526934 -1.6465322 -1.6450170 -1.6419679 :EIG00021: -0.7231622 -0.6789133 -0.6739938 -0.6598891 -0.6570761 :EIG00026: -0.6527572 -0.6377014 -0.6346329 -0.6218414 -0.6180223 :EIG00031: -0.6049543 -0.6033223 -0.4586581 -0.4570204 -0.4540421 :EIG00036: -0.4507305 -0.4392344 -0.4322248 -0.4301762 -0.4277586 :EIG00041: -0.4252606 -0.3979797 -0.3787292 -0.3766113 0.2629130 :EIG00046: 0.2637382 0.2751023 0.2881974 0.3223263 0.3241857 :EIG00051: 0.3267155 0.3513371 0.3530695 0.3568301 0.3612980 :EIG00056: 0.3640139 0.3747816 0.3795430 0.3855009 0.3903573 :EIG00061: 0.3951375 0.3981969 0.4059886 0.4256298 0.4461723 :EIG00066: 0.4505474 0.4536383 0.4666292 0.4715703 0.4741631 :EIG00071: 0.4910830 0.5030900 0.5074269 0.5101447 0.5156550 :EIG00076: 0.5200098 0.5319127 0.5421725 0.5468219 0.5504281 :EIG00081: 0.7719760 0.7753620 0.7810689 0.7976816 0.8556029 :EIG00086: 0.8655985 0.8793808 0.8839270 0.8908920 0.8923181 :EIG00091: 0.8952968 0.8959698 0.9011985 0.9026822 0.9046761 :EIG00096: 0.9105530 0.9123995 0.9150973 0.9174393 0.9202482 :EIG00101: 0.9204587 0.9225057 0.9236854 0.9255621 0.9260327 :EIG00106: 0.9293745 0.9317455 0.9319031 0.9336743 0.9348593 :EIG00111: 0.9353628 0.9366241 0.9378745 0.9408007 0.9415849 :EIG00116: 0.9425624 0.9441233 0.9464253 0.9487300 0.9562947 :EIG00121: 0.9573466 0.9704762 0.9788208 0.9804862 0.9876239 :EIG00126: 0.9973369 0.9980591 1.0031704 1.0154641 1.0240289 :EIG00131: 1.0615285 1.0707321 1.0828986 1.0844056 1.0887612 :EIG00136: 1.0958876 1.1121101 1.1207040 1.1397067 1.1682145 :EIG00141: 1.1740565 1.1857608 1.1871160 1.1901650 1.1984419 :EIG00146: 1.2023713 1.2133650 1.2177794 1.2202280 1.3605539 :EIG00151: 1.4330156 1.4345917 1.4929249 1.5251154 1.5647354 :EIG00156: 1.6578957 1.6631465 1.6922835 1.6976859 1.6987943 :EIG00161: 1.7074419 1.7125517 1.7271926 1.7559211 1.7776007 :EIG00166: 1.7824052 1.7872649 1.7909801 1.8018478 1.8268965 :EIG00171: 1.8410596 1.8625080 1.8735336 1.8864718 1.9159148 :EIG00176: 1.9335990 1.9500502 1.9566526 1.9665404 1.9916058 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.537951 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9454 1.4757 0.0375 1.9805 1.9820 1.9829 0.2437 0.2735 0.4878 0.2882 0.1825 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4383 5.7787 -1.7147 0.0502 -0.5981 0.0056 -0.5887 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: 0.0852 0.3580 0.1668 0.3692 1.4254 0.6195 0.0319 0.3990 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66483 1.89687 -1.26760 2.93243 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691813 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3683 0.1681 1.7425 1.7390 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9430 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4495 0.2775 0.4552 0.3541 0.4336 0.1634 0.4658 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49356 -9.61216 1.70248 1.79108 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732757 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0051 0.0171 0.0041 1.3394 1.3297 1.3360 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6236 0.0427 -0.8103 0.0065 -1.2710 0.0018 -1.5265 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: 0.0141 0.3960 3.9624 0.4082 0.0106 0.6068 0.0023 0.5776 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56404 0.08679 -0.01234 0.57639 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729360 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3361 1.3360 1.3319 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8227 0.0061 -1.2966 0.0017 -1.5552 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: 0.0142 0.3924 3.9642 0.4096 0.0097 0.5924 0.0021 0.5602 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05664 -0.43579 -0.44299 0.38635 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.050405 :SUM : SUM OF EIGENVALUES = -75.085538990 :XSUM : SUM OF EIGENVALUES = -107.145403102 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24101974014 Phidc= 5.38525393061 Eimp-TrlogGimp= 2.29556337193 Tr(Sigma*G)/2-Phidc= -4.14423419047 = 8.73888364827 sum_i Sigma_oo(i)*n(i)/2= 4.43037221941 *n/2= 4.7061107516 :EORB -1.21838248633 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638349971 Ry :2S 001: 2S -38.327357878 Ry :2PP001: 2P* -31.795711684 Ry :2P 001: 2P -31.371642297 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.325648509 1.434650643 -11.234415503 0.000000000 :1S 002: 1S -2844.609134857 Ry :2S 002: 2S -451.593983036 Ry :2PP002: 2P* -425.808241038 Ry :2P 002: 2P -395.442910944 Ry :3S 002: 3S -95.598307368 Ry :3PP002: 3P* -84.732370114 Ry :3P 002: 3P -78.813855518 Ry :3DD002: 3D* -59.792148826 Ry :3D 002: 3D -58.525978927 Ry :4S 002: 4S -18.303440870 Ry :4PP002: 4P* -14.306594802 Ry :4P 002: 4P -13.048781354 Ry :4DD002: 4D* -6.500258476 Ry :4D 002: 4D -6.282121066 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.782669096 11.423566634 24.224233513 0.000000000 :1S 003: 1S -36.453372584 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.593879755 5.831315057 7.615792301 -15.928836639 :1S 004: 1S -36.456066490 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838156 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.606077 0.000000 8473.912795 8571.518873 :RTO002: 2 491.081374 0.000000 537553.490763 538044.572137 :RTO003: 3 14.975102 0.000000 304.059978 319.035079 :RTO004: 4 14.968793 0.000000 304.061416 319.030209 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3648191 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5379511 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901947 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327570 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293595 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.04331 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3068497 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5415940 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901277 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327539 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294060 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0031445 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000795 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000357 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000812 :DIS : CHARGE DISTANCE ( 0.0031445 for atom 1 spin 1) 0.0006844 :BIG check (qbig,qrms,qtot) 0.105D-02 0.995D-03 0.684D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.615558733269305E-008 20 :PLANE: INTERSTITIAL TOTAL 55.60459 DISTAN 0.457D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.247D-01 % :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.232D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 152 :INFO : Bounds 0.433D-01 0.200D+00 0.348D+01 0.433D-01 :DIRM : MEMORY 8/8 RESCALE 2.321 RED 1.085 PRED 0.040 NEXT 0.029 :INFO : DMIXM and Projections 0.433D-01 0.287D-01 :DIRP : |BROYD|= 0.829D-03 |PRATT|= 0.522D-03 ANGLE= 29.0 DEGREES :DIRB : |BROYD|= 0.175D-02 |PRATT|= 0.122D-02 ANGLE= 63.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3074685 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5414745 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901125 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327614 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293922 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.75543434 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 2.405 -2.196 -0.982 0.000 partial forces :FOR003: 3.ATOM 29.311 -28.578 -6.513 0.000 partial forces :FOR004: 4.ATOM 27.692 -11.186 -18.694 17.096 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.982 0.000 -2.196 partial forces :FCA003: 3.ATOM -6.513 0.000 -28.578 partial forces :FCA004: 4.ATOM -11.186 -18.694 17.096 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 -0.981987992 0.000000000 -2.195792550 partial forces :FGL003: 3.ATOM -6.513017730 0.000000000 -28.577941000 partial forces :FGL004: 4.ATOM -11.186154572 -18.694420790 17.095659084 partial forces ------- LaTiO3.scf0 -------- --------- :ITE175:175. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23800E+00 :EFG001: EFG = -3.34056 *10**21 V / m**2 V20 TOT/SRF= 2.53392 0.06086 V22 TOT/SRF= -0.20190 -0.01099 V22M TOT/SRF= 1.86492 0.02349 V21 TOT/SRF= -0.06523 0.00301 V21M TOT/SRF= -0.23064 -0.01115 -1.66485 1.86492 -0.06523 -3.34056 0.00000 0.00000 1.86492 -1.26106 -0.23064 0.00000 0.39459 0.00000 -0.06523 -0.23064 2.92592 0.00000 0.00000 2.94597 MAIN DIRECTIONS OF THE EFG 1.0000 0.9019 -0.0443 -0.8993 1.0000 -0.0744 -0.0227 0.1144 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.1 :ETA001: ASYMM. ETA = 0.76376 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25891E+00 :EFG002: EFG = -10.87027 *10**21 V / m**2 V20 TOT/SRF= 1.55267 0.00561 V22 TOT/SRF= -2.59895 -0.00724 V22M TOT/SRF= -9.62927 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49539 -9.62927 0.00000 -10.87027 0.00000 0.00000 -9.62927 1.70252 0.00000 0.00000 9.07740 0.00000 0.00000 0.00000 1.79287 0.00000 0.00000 1.79287 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7659 0.0000 0.7659 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67013 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71702E+00 :EFG003: EFG = 1.41144 *10**21 V / m**2 V20 TOT/SRF= 1.22234 0.64335 V22 TOT/SRF= -0.15574 0.10619 V22M TOT/SRF= 0.15782 0.06224 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86146 0.15782 0.00000 -0.92744 0.00000 0.00000 0.15782 -0.54998 0.00000 0.00000 -0.48400 0.00000 0.00000 0.00000 1.41144 0.00000 0.00000 1.41144 MAIN DIRECTIONS OF THE EFG 1.0000 0.4181 0.0000 -0.4181 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.7 :ETA003: ASYMM. ETA = 0.31418 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71703E+00 :EFG004: EFG = -1.49956 *10**21 V / m**2 V20 TOT/SRF= 0.51092 0.15828 V22 TOT/SRF= 0.58322 0.29780 V22M TOT/SRF= -0.36638 0.05896 V21 TOT/SRF= 0.90346 0.55331 V21M TOT/SRF= 0.75934 -0.02857 0.28824 -0.36638 0.90346 1.41441 0.00000 0.00000 -0.36638 -0.87820 0.75934 0.00000 0.08515 0.00000 0.90346 0.75934 0.58996 0.00000 0.00000 -1.49956 MAIN DIRECTIONS OF THE EFG 0.7326 1.0000 0.4972 0.2141 -0.8194 1.0000 1.0000 -0.5571 -0.5784 :ANG004: ANGLE WITH OLD X-AXIS = 56.7 :ETA004: ASYMM. ETA = 0.88643 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 11.169800019 -3.703415253 10.537985952 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.458369924 -40.044139760 -30.700390327 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.613866120 -17.042106475 -26.396352320 33.066961964 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1728923E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1728923E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087595E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087595E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9127516E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9127516E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8154064E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8154064E-03 :DEN : DENSITY INTEGRAL = -29861.91953906 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92195 -0.92195 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31434 -0.31434 :VZERO:v0,v0c,v0x -1.81621 -0.92195 -0.89426 v5,v5c,v5x -1.81621 -0.92195 -0.89426 :VZERY:v0,v0c,v0x -1.23937 -0.31434 -0.92503 v5,v5c,v5x -1.23937 -0.31434 -0.92503 :VZERX:v0,v0c,v0x -1.85383 -0.95649 -0.89735 v5,v5c,v5x -1.85383 -0.95649 -0.89735 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5256 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 184 LOCAL ORBITAL :E1_0001: E( 1)= -1.7879 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 174 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 193 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 196 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 104 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6020 E(BOTTOM)= -1.531 E(TOP)= 0.327 1 2 201 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 194 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4699723 -3.4696503 -3.4693541 -3.4690490 -1.7492873 :EIG00006: -1.7489587 -1.7445041 -1.7441913 -1.7344962 -1.7344302 :EIG00011: -1.7315348 -1.7297761 -1.7177954 -1.7151588 -1.7150881 :EIG00016: -1.7124306 -1.6526550 -1.6464966 -1.6449782 -1.6419290 :EIG00021: -0.7231567 -0.6789069 -0.6739831 -0.6598786 -0.6570606 :EIG00026: -0.6527472 -0.6376997 -0.6346295 -0.6218379 -0.6180101 :EIG00031: -0.6049565 -0.6033132 -0.4586284 -0.4569882 -0.4540084 :EIG00036: -0.4506961 -0.4391993 -0.4321919 -0.4301438 -0.4277243 :EIG00041: -0.4252286 -0.3979535 -0.3787025 -0.3765847 0.2629084 :EIG00046: 0.2637403 0.2750908 0.2881952 0.3223066 0.3241722 :EIG00051: 0.3266960 0.3513425 0.3530741 0.3568312 0.3612987 :EIG00056: 0.3640200 0.3747899 0.3795436 0.3855022 0.3903636 :EIG00061: 0.3951417 0.3981969 0.4059946 0.4256436 0.4461850 :EIG00066: 0.4505507 0.4536503 0.4666401 0.4715902 0.4741706 :EIG00071: 0.4910980 0.5031019 0.5074402 0.5101448 0.5156496 :EIG00076: 0.5200096 0.5319190 0.5421759 0.5468260 0.5504309 :EIG00081: 0.7719435 0.7753319 0.7810361 0.7976461 0.8555826 :EIG00086: 0.8655767 0.8793750 0.8839112 0.8909238 0.8923154 :EIG00091: 0.8953062 0.8959825 0.9012296 0.9026930 0.9047196 :EIG00096: 0.9105924 0.9124321 0.9151415 0.9174858 0.9202922 :EIG00101: 0.9205055 0.9225500 0.9237268 0.9255813 0.9260756 :EIG00106: 0.9294160 0.9317880 0.9319452 0.9337004 0.9349040 :EIG00111: 0.9354037 0.9366531 0.9379190 0.9408383 0.9416228 :EIG00116: 0.9426006 0.9441667 0.9464620 0.9487314 0.9562894 :EIG00121: 0.9573726 0.9704863 0.9788052 0.9804628 0.9875927 :EIG00126: 0.9973304 0.9980718 1.0031723 1.0154455 1.0240557 :EIG00131: 1.0615492 1.0707594 1.0829265 1.0843711 1.0887707 :EIG00136: 1.0959033 1.1121175 1.1207055 1.1397181 1.1682429 :EIG00141: 1.1740880 1.1857277 1.1871306 1.1901264 1.1984332 :EIG00146: 1.2023575 1.2133855 1.2177996 1.2202533 1.3605684 :EIG00151: 1.4330362 1.4346096 1.4929439 1.5251321 1.5647516 :EIG00156: 1.6579179 1.6631637 1.6922961 1.6976950 1.6988056 :EIG00161: 1.7074542 1.7125632 1.7272144 1.7559299 1.7776020 :EIG00166: 1.7824180 1.7872690 1.7909907 1.8018491 1.8269043 :EIG00171: 1.8410604 1.8625224 1.8735489 1.8864878 1.9159211 :EIG00176: 1.9336079 1.9500600 1.9566606 1.9665535 1.9916119 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.538258 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4759 0.0375 1.9805 1.9821 1.9830 0.2437 0.2736 0.4878 0.2882 0.1825 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4384 5.7788 -1.7147 0.0502 -0.5981 0.0056 -0.5887 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: 0.0852 0.3578 0.1667 0.3692 1.4257 0.6195 0.0319 0.3990 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66552 1.89760 -1.26818 2.93370 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691750 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3683 0.1681 1.7425 1.7390 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9429 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4495 0.2775 0.4552 0.3540 0.4336 0.1633 0.4657 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49438 -9.61200 1.70240 1.79199 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732728 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0051 0.0171 0.0041 1.3394 1.3297 1.3360 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6235 0.0427 -0.8102 0.0065 -1.2710 0.0018 -1.5266 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: 0.0141 0.3960 3.9624 0.4082 0.0106 0.6068 0.0023 0.5777 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56455 0.08674 -0.01307 0.57761 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729401 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3361 1.3360 1.3319 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8227 0.0061 -1.2966 0.0017 -1.5553 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: 0.0142 0.3924 3.9642 0.4096 0.0097 0.5924 0.0021 0.5602 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05698 -0.43570 -0.44376 0.38678 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.050930 :SUM : SUM OF EIGENVALUES = -75.085835209 :XSUM : SUM OF EIGENVALUES = -107.146087833 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24101974014 Phidc= 5.38525393061 Eimp-TrlogGimp= 2.29556337193 Tr(Sigma*G)/2-Phidc= -4.14423419047 = 8.73888364827 sum_i Sigma_oo(i)*n(i)/2= 4.43037221941 *n/2= 4.7061107516 :EORB -1.21838248633 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638376765 Ry :2S 001: 2S -38.327433575 Ry :2PP001: 2P* -31.795782332 Ry :2P 001: 2P -31.371713246 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.571596253 1.518338379 -11.471551264 0.000000000 :1S 002: 1S -2844.609079990 Ry :2S 002: 2S -451.593920722 Ry :2PP002: 2P* -425.808180152 Ry :2P 002: 2P -395.442849548 Ry :3S 002: 3S -95.598237409 Ry :3PP002: 3P* -84.732300462 Ry :3P 002: 3P -78.813785725 Ry :3DD002: 3D* -59.792079569 Ry :3D 002: 3D -58.525909586 Ry :4S 002: 4S -18.303379477 Ry :4PP002: 4P* -14.306534280 Ry :4P 002: 4P -13.048721861 Ry :4DD002: 4D* -6.500201162 Ry :4D 002: 4D -6.282064077 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.774009834 11.470136430 24.192634682 0.000000000 :1S 003: 1S -36.453357183 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.647363408 5.843523492 7.658693112 -15.966271170 :1S 004: 1S -36.456103129 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838153 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.606519 0.000000 8473.912334 8571.518853 :RTO002: 2 491.079901 0.000000 537553.490380 538044.570281 :RTO003: 3 14.975090 0.000000 304.060007 319.035097 :RTO004: 4 14.968995 0.000000 304.061465 319.030461 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3646354 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5382575 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901315 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327279 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294005 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.04431 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3074685 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5414745 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901125 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327614 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293922 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0028116 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000468 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000420 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000285 :DIS : CHARGE DISTANCE ( 0.0028116 for atom 1 spin 1) 0.0005915 :BIG check (qbig,qrms,qtot) 0.937D-03 0.889D-03 0.591D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.240192649125727E-008 20 :PLANE: INTERSTITIAL TOTAL 55.60703 DISTAN 0.401D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.221D-01 % :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.230D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 153 :INFO : Bounds 0.486D-01 0.200D+00 0.349D+01 0.486D-01 :DIRM : MEMORY 8/8 RESCALE 2.296 RED 0.890 PRED 0.029 NEXT 0.029 :INFO : DMIXM and Projections 0.486D-01 0.286D-01 :DIRP : |BROYD|= 0.291D-04 |PRATT|= 0.508D-03 ANGLE= 154.6 DEGREES :DIRB : |BROYD|= 0.807D-04 |PRATT|= 0.121D-02 ANGLE= 148.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3074336 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5414835 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901111 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327622 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293924 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.75505128 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 2.376 -2.185 -0.934 0.000 partial forces :FOR003: 3.ATOM 29.306 -28.574 -6.508 0.000 partial forces :FOR004: 4.ATOM 27.730 -11.199 -18.738 17.101 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.934 0.000 -2.185 partial forces :FCA003: 3.ATOM -6.508 0.000 -28.574 partial forces :FCA004: 4.ATOM -11.199 -18.738 17.101 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 -0.933565312 0.000000000 -2.185076874 partial forces :FGL003: 3.ATOM -6.507755645 0.000000000 -28.574003330 partial forces :FGL004: 4.ATOM -11.198582983 -18.737659208 17.100690794 partial forces ------- LaTiO3.scf0 -------- --------- :ITE176:176. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23800E+00 :EFG001: EFG = -3.34053 *10**21 V / m**2 V20 TOT/SRF= 2.53389 0.06086 V22 TOT/SRF= -0.20187 -0.01099 V22M TOT/SRF= 1.86491 0.02349 V21 TOT/SRF= -0.06523 0.00301 V21M TOT/SRF= -0.23067 -0.01115 -1.66481 1.86491 -0.06523 -3.34053 0.00000 0.00000 1.86491 -1.26107 -0.23067 0.00000 0.39459 0.00000 -0.06523 -0.23067 2.92588 0.00000 0.00000 2.94594 MAIN DIRECTIONS OF THE EFG 1.0000 0.9019 -0.0443 -0.8993 1.0000 -0.0744 -0.0227 0.1144 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.1 :ETA001: ASYMM. ETA = 0.76376 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25891E+00 :EFG002: EFG = -10.87024 *10**21 V / m**2 V20 TOT/SRF= 1.55264 0.00562 V22 TOT/SRF= -2.59891 -0.00724 V22M TOT/SRF= -9.62927 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49533 -9.62927 0.00000 -10.87024 0.00000 0.00000 -9.62927 1.70249 0.00000 0.00000 9.07741 0.00000 0.00000 0.00000 1.79284 0.00000 0.00000 1.79284 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7659 0.0000 0.7659 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67014 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71702E+00 :EFG003: EFG = 1.41137 *10**21 V / m**2 V20 TOT/SRF= 1.22228 0.64335 V22 TOT/SRF= -0.15574 0.10619 V22M TOT/SRF= 0.15781 0.06224 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86142 0.15781 0.00000 -0.92740 0.00000 0.00000 0.15781 -0.54995 0.00000 0.00000 -0.48397 0.00000 0.00000 0.00000 1.41137 0.00000 0.00000 1.41137 MAIN DIRECTIONS OF THE EFG 1.0000 0.4181 0.0000 -0.4181 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.7 :ETA003: ASYMM. ETA = 0.31418 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71703E+00 :EFG004: EFG = -1.49954 *10**21 V / m**2 V20 TOT/SRF= 0.51089 0.15828 V22 TOT/SRF= 0.58318 0.29780 V22M TOT/SRF= -0.36640 0.05896 V21 TOT/SRF= 0.90341 0.55331 V21M TOT/SRF= 0.75935 -0.02857 0.28822 -0.36640 0.90341 1.41434 0.00000 0.00000 -0.36640 -0.87814 0.75935 0.00000 0.08520 0.00000 0.90341 0.75935 0.58992 0.00000 0.00000 -1.49954 MAIN DIRECTIONS OF THE EFG 0.7326 1.0000 0.4972 0.2142 -0.8194 1.0000 1.0000 -0.5571 -0.5784 :ANG004: ANGLE WITH OLD X-AXIS = 56.7 :ETA004: ASYMM. ETA = 0.88636 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 11.133990628 -3.675709328 10.509753006 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.459393832 -40.046793404 -30.698611760 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.614368394 -17.043061934 -26.396763881 33.066833844 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1728917E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1728917E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087596E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087596E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9127551E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9127551E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8154097E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8154097E-03 :DEN : DENSITY INTEGRAL = -29861.91901062 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92195 -0.92195 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31434 -0.31434 :VZERO:v0,v0c,v0x -1.81621 -0.92195 -0.89426 v5,v5c,v5x -1.81621 -0.92195 -0.89426 :VZERY:v0,v0c,v0x -1.23937 -0.31434 -0.92503 v5,v5c,v5x -1.23937 -0.31434 -0.92503 :VZERX:v0,v0c,v0x -1.85383 -0.95649 -0.89735 v5,v5c,v5x -1.85383 -0.95649 -0.89735 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5256 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 185 LOCAL ORBITAL :E1_0001: E( 1)= -1.7879 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 175 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 186 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 196 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 104 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6020 E(BOTTOM)= -1.531 E(TOP)= 0.327 1 2 201 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 191 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4699649 -3.4696429 -3.4693467 -3.4690416 -1.7492805 :EIG00006: -1.7489520 -1.7444973 -1.7441845 -1.7344893 -1.7344234 :EIG00011: -1.7315279 -1.7297691 -1.7177886 -1.7151520 -1.7150811 :EIG00016: -1.7124237 -1.6526579 -1.6464992 -1.6449812 -1.6419320 :EIG00021: -0.7231574 -0.6789072 -0.6739835 -0.6598790 -0.6570609 :EIG00026: -0.6527476 -0.6377002 -0.6346298 -0.6218382 -0.6180102 :EIG00031: -0.6049566 -0.6033131 -0.4586306 -0.4569905 -0.4540108 :EIG00036: -0.4506986 -0.4392019 -0.4321942 -0.4301461 -0.4277266 :EIG00041: -0.4252307 -0.3979556 -0.3787045 -0.3765867 0.2629088 :EIG00046: 0.2637401 0.2750914 0.2881963 0.3223079 0.3241738 :EIG00051: 0.3266974 0.3513422 0.3530738 0.3568310 0.3612985 :EIG00056: 0.3640199 0.3747899 0.3795438 0.3855020 0.3903635 :EIG00061: 0.3951419 0.3981969 0.4059943 0.4256438 0.4461849 :EIG00066: 0.4505513 0.4536500 0.4666396 0.4715899 0.4741701 :EIG00071: 0.4910975 0.5031014 0.5074398 0.5101444 0.5156495 :EIG00076: 0.5200092 0.5319185 0.5421756 0.5468259 0.5504308 :EIG00081: 0.7719471 0.7753357 0.7810401 0.7976503 0.8555857 :EIG00086: 0.8655793 0.8793763 0.8839137 0.8909216 0.8923166 :EIG00091: 0.8953062 0.8959820 0.9012274 0.9026929 0.9047163 :EIG00096: 0.9105894 0.9124297 0.9151381 0.9174821 0.9202887 :EIG00101: 0.9205018 0.9225465 0.9237236 0.9255803 0.9260722 :EIG00106: 0.9294129 0.9317847 0.9319419 0.9336987 0.9349006 :EIG00111: 0.9354005 0.9366512 0.9379154 0.9408356 0.9416200 :EIG00116: 0.9425977 0.9441633 0.9464592 0.9487316 0.9562905 :EIG00121: 0.9573707 0.9704860 0.9788074 0.9804657 0.9875963 :EIG00126: 0.9973316 0.9980712 1.0031728 1.0154481 1.0240541 :EIG00131: 1.0615481 1.0707578 1.0829249 1.0843749 1.0887706 :EIG00136: 1.0959025 1.1121175 1.1207059 1.1397181 1.1682411 :EIG00141: 1.1740860 1.1857312 1.1871298 1.1901304 1.1984345 :EIG00146: 1.2023594 1.2133842 1.2177983 1.2202517 1.3605676 :EIG00151: 1.4330350 1.4346086 1.4929429 1.5251313 1.5647507 :EIG00156: 1.6579169 1.6631625 1.6922958 1.6976949 1.6988053 :EIG00161: 1.7074539 1.7125629 1.7272133 1.7559299 1.7776022 :EIG00166: 1.7824175 1.7872692 1.7909904 1.8018496 1.8269042 :EIG00171: 1.8410607 1.8625221 1.8735485 1.8864874 1.9159210 :EIG00176: 1.9336076 1.9500598 1.9566603 1.9665529 1.9916118 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.538292 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4758 0.0375 1.9805 1.9821 1.9830 0.2437 0.2736 0.4878 0.2882 0.1825 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4384 5.7788 -1.7147 0.0502 -0.5981 0.0056 -0.5887 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: 0.0852 0.3580 0.1667 0.3691 1.4256 0.6195 0.0319 0.3990 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66548 1.89757 -1.26817 2.93366 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691807 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3683 0.1681 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9430 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4495 0.2775 0.4552 0.3540 0.4336 0.1633 0.4657 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49437 -9.61198 1.70237 1.79200 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732727 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0051 0.0171 0.0041 1.3394 1.3297 1.3360 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6235 0.0427 -0.8102 0.0065 -1.2710 0.0018 -1.5266 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: 0.0141 0.3960 3.9624 0.4082 0.0106 0.6068 0.0023 0.5777 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56450 0.08674 -0.01297 0.57747 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729403 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3361 1.3360 1.3319 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8227 0.0061 -1.2966 0.0017 -1.5553 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: 0.0142 0.3924 3.9642 0.4096 0.0097 0.5924 0.0021 0.5602 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05695 -0.43571 -0.44369 0.38674 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.050870 :SUM : SUM OF EIGENVALUES = -75.085729605 :XSUM : SUM OF EIGENVALUES = -107.145912032 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24101974014 Phidc= 5.38525393061 Eimp-TrlogGimp= 2.29556337193 Tr(Sigma*G)/2-Phidc= -4.14423419047 = 8.73888364827 sum_i Sigma_oo(i)*n(i)/2= 4.43037221941 *n/2= 4.7061107516 :EORB -1.21838248633 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638366114 Ry :2S 001: 2S -38.327423251 Ry :2PP001: 2P* -31.795771938 Ry :2P 001: 2P -31.371702858 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.543173648 1.492655863 -11.446258617 0.000000000 :1S 002: 1S -2844.609087118 Ry :2S 002: 2S -451.593927673 Ry :2PP002: 2P* -425.808187143 Ry :2P 002: 2P -395.442856524 Ry :3S 002: 3S -95.598243833 Ry :3PP002: 3P* -84.732306914 Ry :3P 002: 3P -78.813792141 Ry :3DD002: 3D* -59.792086074 Ry :3D 002: 3D -58.525916080 Ry :4S 002: 4S -18.303384653 Ry :4PP002: 4P* -14.306539386 Ry :4P 002: 4P -13.048726874 Ry :4DD002: 4D* -6.500205981 Ry :4D 002: 4D -6.282068866 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.773753134 11.470265135 24.192289569 0.000000000 :1S 003: 1S -36.453356841 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.647209428 5.843561549 7.658434226 -15.966201586 :1S 004: 1S -36.456103246 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838154 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.606388 0.000000 8473.912328 8571.518717 :RTO002: 2 491.084871 0.000000 537553.490637 538044.575508 :RTO003: 3 14.975083 0.000000 304.060007 319.035090 :RTO004: 4 14.969012 0.000000 304.061466 319.030477 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3646377 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5382917 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901886 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327272 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294033 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.04469 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3074336 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5414835 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901111 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327622 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293924 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027839 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000661 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000432 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000311 :DIS : CHARGE DISTANCE ( 0.0027839 for atom 1 spin 1) 0.0005911 :BIG check (qbig,qrms,qtot) 0.928D-03 0.881D-03 0.591D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.186046512974118E-008 20 :PLANE: INTERSTITIAL TOTAL 55.60695 DISTAN 0.392D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.219D-01 % :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.228D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 154 :INFO : Bounds 0.492D-01 0.200D+00 0.302D+01 0.492D-01 :DIRM : MEMORY 8/8 RESCALE 2.276 RED 0.989 PRED 0.029 NEXT 0.033 :INFO : DMIXM and Projections 0.492D-01 0.332D-01 :DIRP : |BROYD|= 0.499D-03 |PRATT|= 0.498D-03 ANGLE= 28.2 DEGREES :DIRB : |BROYD|= 0.137D-02 |PRATT|= 0.121D-02 ANGLE= 45.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3079855 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413900 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900851 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327455 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293915 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.75509950 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 2.375 -2.183 -0.937 0.000 partial forces :FOR003: 3.ATOM 29.308 -28.577 -6.506 0.000 partial forces :FOR004: 4.ATOM 27.731 -11.200 -18.738 17.101 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.937 0.000 -2.183 partial forces :FCA003: 3.ATOM -6.506 0.000 -28.577 partial forces :FCA004: 4.ATOM -11.200 -18.738 17.101 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 -0.936505611 0.000000000 -2.183053465 partial forces :FGL003: 3.ATOM -6.506322191 0.000000000 -28.576528269 partial forces :FGL004: 4.ATOM -11.199500385 -18.738329655 17.100632258 partial forces ------- LaTiO3.scf0 -------- --------- :ITE177:177. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23799E+00 :EFG001: EFG = -3.34281 *10**21 V / m**2 V20 TOT/SRF= 2.53568 0.06089 V22 TOT/SRF= -0.20192 -0.01100 V22M TOT/SRF= 1.86616 0.02352 V21 TOT/SRF= -0.06519 0.00302 V21M TOT/SRF= -0.23084 -0.01116 -1.66589 1.86616 -0.06519 -3.34281 0.00000 0.00000 1.86616 -1.26206 -0.23084 0.00000 0.39479 0.00000 -0.06519 -0.23084 2.92795 0.00000 0.00000 2.94802 MAIN DIRECTIONS OF THE EFG 1.0000 0.9020 -0.0442 -0.8994 1.0000 -0.0744 -0.0227 0.1143 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.1 :ETA001: ASYMM. ETA = 0.76380 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25893E+00 :EFG002: EFG = -10.87059 *10**21 V / m**2 V20 TOT/SRF= 1.55255 0.00561 V22 TOT/SRF= -2.59945 -0.00723 V22M TOT/SRF= -9.62954 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49581 -9.62954 0.00000 -10.87059 0.00000 0.00000 -9.62954 1.70309 0.00000 0.00000 9.07786 0.00000 0.00000 0.00000 1.79273 0.00000 0.00000 1.79273 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7658 0.0000 0.7658 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67017 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71703E+00 :EFG003: EFG = 1.41218 *10**21 V / m**2 V20 TOT/SRF= 1.22298 0.64338 V22 TOT/SRF= -0.15622 0.10620 V22M TOT/SRF= 0.15786 0.06224 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86231 0.15786 0.00000 -0.92818 0.00000 0.00000 0.15786 -0.54987 0.00000 0.00000 -0.48400 0.00000 0.00000 0.00000 1.41218 0.00000 0.00000 1.41218 MAIN DIRECTIONS OF THE EFG 1.0000 0.4173 0.0000 -0.4173 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.6 :ETA003: ASYMM. ETA = 0.31454 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71704E+00 :EFG004: EFG = -1.50022 *10**21 V / m**2 V20 TOT/SRF= 0.51121 0.15827 V22 TOT/SRF= 0.58354 0.29782 V22M TOT/SRF= -0.36653 0.05896 V21 TOT/SRF= 0.90427 0.55334 V21M TOT/SRF= 0.75941 -0.02858 0.28839 -0.36653 0.90427 1.41541 0.00000 0.00000 -0.36653 -0.87869 0.75941 0.00000 0.08481 0.00000 0.90427 0.75941 0.59030 0.00000 0.00000 -1.50022 MAIN DIRECTIONS OF THE EFG 0.7328 1.0000 0.4973 0.2140 -0.8197 1.0000 1.0000 -0.5574 -0.5784 :ANG004: ANGLE WITH OLD X-AXIS = 56.7 :ETA004: ASYMM. ETA = 0.88693 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 11.272400330 -3.687210839 10.652299537 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.439944173 -40.030415824 -30.688007057 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.623526860 -17.041528455 -26.407180046 33.071942081 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1729025E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1729025E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087482E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087482E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9126750E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9126750E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8153105E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8153105E-03 :DEN : DENSITY INTEGRAL = -29861.91090151 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92197 -0.92197 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31436 -0.31436 :VZERO:v0,v0c,v0x -1.81624 -0.92197 -0.89427 v5,v5c,v5x -1.81624 -0.92197 -0.89427 :VZERY:v0,v0c,v0x -1.23940 -0.31436 -0.92503 v5,v5c,v5x -1.23940 -0.31436 -0.92503 :VZERX:v0,v0c,v0x -1.85387 -0.95651 -0.89735 v5,v5c,v5x -1.85387 -0.95651 -0.89735 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5257 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 180 LOCAL ORBITAL :E1_0001: E( 1)= -1.7879 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 173 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 188 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 196 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 103 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6020 E(BOTTOM)= -1.531 E(TOP)= 0.327 1 2 201 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 194 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4700506 -3.4697287 -3.4694325 -3.4691274 -1.7493661 :EIG00006: -1.7490377 -1.7445839 -1.7442712 -1.7345697 -1.7345019 :EIG00011: -1.7316088 -1.7298503 -1.7178576 -1.7152216 -1.7151507 :EIG00016: -1.7124938 -1.6526475 -1.6464912 -1.6449707 -1.6419216 :EIG00021: -0.7231461 -0.6789007 -0.6739782 -0.6598730 -0.6570581 :EIG00026: -0.6527414 -0.6376893 -0.6346216 -0.6218310 -0.6180095 :EIG00031: -0.6049480 -0.6033122 -0.4586188 -0.4569789 -0.4539995 :EIG00036: -0.4506868 -0.4391898 -0.4321840 -0.4301355 -0.4277168 :EIG00041: -0.4252206 -0.3979442 -0.3786942 -0.3765762 0.2629099 :EIG00046: 0.2637466 0.2750916 0.2881880 0.3222995 0.3241610 :EIG00051: 0.3266883 0.3513484 0.3530803 0.3568367 0.3613064 :EIG00056: 0.3640237 0.3747913 0.3795458 0.3855090 0.3903680 :EIG00061: 0.3951436 0.3982017 0.4060016 0.4256412 0.4461870 :EIG00066: 0.4505468 0.4536547 0.4666475 0.4715914 0.4741801 :EIG00071: 0.4911036 0.5031093 0.5074459 0.5101540 0.5156578 :EIG00076: 0.5200198 0.5319280 0.5421833 0.5468308 0.5504365 :EIG00081: 0.7719087 0.7752929 0.7809948 0.7976016 0.8555449 :EIG00086: 0.8655452 0.8793551 0.8838768 0.8909248 0.8922886 :EIG00091: 0.8952876 0.8959657 0.9012270 0.9026770 0.9047216 :EIG00096: 0.9105932 0.9124275 0.9151443 0.9174887 0.9202951 :EIG00101: 0.9205086 0.9225520 0.9237270 0.9255678 0.9260759 :EIG00106: 0.9294147 0.9317877 0.9319472 0.9336901 0.9349048 :EIG00111: 0.9354025 0.9366439 0.9379207 0.9408364 0.9416218 :EIG00116: 0.9425988 0.9441680 0.9464589 0.9487124 0.9562667 :EIG00121: 0.9573710 0.9704732 0.9787762 0.9804284 0.9875530 :EIG00126: 0.9973122 0.9980687 1.0031616 1.0154154 1.0240625 :EIG00131: 1.0615561 1.0707691 1.0829347 1.0843326 1.0887644 :EIG00136: 1.0959055 1.1121129 1.1206968 1.1397106 1.1682511 :EIG00141: 1.1740983 1.1856907 1.1871331 1.1900839 1.1984166 :EIG00146: 1.2023363 1.2133914 1.2178060 1.2202612 1.3605744 :EIG00151: 1.4330449 1.4346167 1.4929514 1.5251393 1.5647586 :EIG00156: 1.6579248 1.6631730 1.6922973 1.6976962 1.6988081 :EIG00161: 1.7074570 1.7125662 1.7272211 1.7559320 1.7776020 :EIG00166: 1.7824231 1.7872676 1.7909955 1.8018461 1.8269039 :EIG00171: 1.8410610 1.8625245 1.8735515 1.8864884 1.9159230 :EIG00176: 1.9336105 1.9500662 1.9566644 1.9665615 1.9916137 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.538574 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4761 0.0375 1.9805 1.9821 1.9830 0.2438 0.2736 0.4879 0.2882 0.1825 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4385 5.7789 -1.7148 0.0502 -0.5981 0.0056 -0.5887 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: 0.0852 0.3581 0.1667 0.3691 1.4259 0.6195 0.0319 0.3990 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66594 1.89757 -1.26788 2.93382 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691780 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1681 1.7425 1.7390 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9430 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4495 0.2775 0.4552 0.3540 0.4336 0.1633 0.4657 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49421 -9.61188 1.70258 1.79163 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732743 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0051 0.0171 0.0041 1.3394 1.3297 1.3359 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6235 0.0427 -0.8102 0.0065 -1.2710 0.0018 -1.5266 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: 0.0141 0.3961 3.9624 0.4082 0.0106 0.6068 0.0023 0.5776 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56496 0.08669 -0.01391 0.57886 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729354 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3361 1.3360 1.3319 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8227 0.0061 -1.2966 0.0017 -1.5553 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: 0.0142 0.3925 3.9642 0.4096 0.0097 0.5924 0.0021 0.5601 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05730 -0.43564 -0.44434 0.38705 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.051548 :SUM : SUM OF EIGENVALUES = -75.087157126 :XSUM : SUM OF EIGENVALUES = -107.147866698 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24101974014 Phidc= 5.38525393061 Eimp-TrlogGimp= 2.29556337193 Tr(Sigma*G)/2-Phidc= -4.14423419047 = 8.73888364827 sum_i Sigma_oo(i)*n(i)/2= 4.43037221941 *n/2= 4.7061107516 :EORB -1.21838248633 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638559956 Ry :2S 001: 2S -38.327567230 Ry :2PP001: 2P* -31.795921918 Ry :2P 001: 2P -31.371852443 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.681152557 1.510151179 -11.583124297 0.000000000 :1S 002: 1S -2844.609091973 Ry :2S 002: 2S -451.593931223 Ry :2PP002: 2P* -425.808190890 Ry :2P 002: 2P -395.442860193 Ry :3S 002: 3S -95.598245041 Ry :3PP002: 3P* -84.732308262 Ry :3P 002: 3P -78.813793313 Ry :3DD002: 3D* -59.792087653 Ry :3D 002: 3D -58.525917605 Ry :4S 002: 4S -18.303380861 Ry :4PP002: 4P* -14.306535483 Ry :4P 002: 4P -13.048722780 Ry :4DD002: 4D* -6.500201516 Ry :4D 002: 4D -6.282064332 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.774151043 11.476743271 24.189657459 0.000000000 :1S 003: 1S -36.453373484 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.651544056 5.844477967 7.662952660 -15.968761051 :1S 004: 1S -36.456088255 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838154 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.607331 0.000000 8473.912932 8571.520263 :RTO002: 2 491.084764 0.000000 537553.491478 538044.576242 :RTO003: 3 14.975250 0.000000 304.060010 319.035261 :RTO004: 4 14.968883 0.000000 304.061456 319.030339 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3645876 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5385738 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901617 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327431 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293540 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.04533 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3079855 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413900 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900851 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327455 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293915 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023977 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000908 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000138 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000325 :DIS : CHARGE DISTANCE ( 0.0023977 for atom 1 spin 1) 0.0005135 :BIG check (qbig,qrms,qtot) 0.799D-03 0.759D-03 0.513D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 9.828372226876463E-009 20 :PLANE: INTERSTITIAL TOTAL 55.60819 DISTAN 0.357D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.190D-01 % :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.224D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 155 :INFO : Bounds 0.561D-01 0.200D+00 0.270D+01 0.561D-01 :DIRM : MEMORY 8/8 RESCALE 2.245 RED 0.877 PRED 0.033 NEXT 0.037 :INFO : DMIXM and Projections 0.561D-01 0.370D-01 :DIRP : |BROYD|= 0.618D-04 |PRATT|= 0.510D-03 ANGLE= 64.9 DEGREES :DIRB : |BROYD|= 0.164D-03 |PRATT|= 0.121D-02 ANGLE= 95.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3079614 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413954 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900854 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327458 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293915 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.75455663 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 2.368 -2.177 -0.931 0.000 partial forces :FOR003: 3.ATOM 29.284 -28.554 -6.498 0.000 partial forces :FOR004: 4.ATOM 27.735 -11.197 -18.744 17.103 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.931 0.000 -2.177 partial forces :FCA003: 3.ATOM -6.498 0.000 -28.554 partial forces :FCA004: 4.ATOM -11.197 -18.744 17.103 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 -0.930824760 0.000000000 -2.177059660 partial forces :FGL003: 3.ATOM -6.498349598 0.000000000 -28.553672553 partial forces :FGL004: 4.ATOM -11.197050488 -18.744227386 17.103181030 partial forces ------- LaTiO3.scf0 -------- --------- :ITE178:178. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23799E+00 :EFG001: EFG = -3.34295 *10**21 V / m**2 V20 TOT/SRF= 2.53578 0.06090 V22 TOT/SRF= -0.20179 -0.01100 V22M TOT/SRF= 1.86625 0.02352 V21 TOT/SRF= -0.06525 0.00301 V21M TOT/SRF= -0.23095 -0.01116 -1.66583 1.86625 -0.06525 -3.34295 0.00000 0.00000 1.86625 -1.26224 -0.23095 0.00000 0.39480 0.00000 -0.06525 -0.23095 2.92807 0.00000 0.00000 2.94816 MAIN DIRECTIONS OF THE EFG 1.0000 0.9021 -0.0443 -0.8995 1.0000 -0.0745 -0.0227 0.1144 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.1 :ETA001: ASYMM. ETA = 0.76380 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25893E+00 :EFG002: EFG = -10.87069 *10**21 V / m**2 V20 TOT/SRF= 1.55253 0.00561 V22 TOT/SRF= -2.59931 -0.00723 V22M TOT/SRF= -9.62969 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49566 -9.62969 0.00000 -10.87069 0.00000 0.00000 -9.62969 1.70296 0.00000 0.00000 9.07798 0.00000 0.00000 0.00000 1.79270 0.00000 0.00000 1.79270 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7659 0.0000 0.7659 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67018 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71703E+00 :EFG003: EFG = 1.41244 *10**21 V / m**2 V20 TOT/SRF= 1.22321 0.64337 V22 TOT/SRF= -0.15610 0.10620 V22M TOT/SRF= 0.15782 0.06224 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86232 0.15782 0.00000 -0.92820 0.00000 0.00000 0.15782 -0.55012 0.00000 0.00000 -0.48424 0.00000 0.00000 0.00000 1.41244 0.00000 0.00000 1.41244 MAIN DIRECTIONS OF THE EFG 1.0000 0.4174 0.0000 -0.4174 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.7 :ETA003: ASYMM. ETA = 0.31432 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71704E+00 :EFG004: EFG = -1.50032 *10**21 V / m**2 V20 TOT/SRF= 0.51120 0.15828 V22 TOT/SRF= 0.58363 0.29782 V22M TOT/SRF= -0.36654 0.05896 V21 TOT/SRF= 0.90444 0.55334 V21M TOT/SRF= 0.75939 -0.02858 0.28849 -0.36654 0.90444 1.41558 0.00000 0.00000 -0.36654 -0.87878 0.75939 0.00000 0.08474 0.00000 0.90444 0.75939 0.59029 0.00000 0.00000 -1.50032 MAIN DIRECTIONS OF THE EFG 0.7329 1.0000 0.4974 0.2139 -0.8198 1.0000 1.0000 -0.5575 -0.5784 :ANG004: ANGLE WITH OLD X-AXIS = 56.7 :ETA004: ASYMM. ETA = 0.88704 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 11.150857158 -3.597630063 10.554556992 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.449590236 -40.051308027 -30.676601512 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.632368444 -17.049563547 -26.414264866 33.074341176 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1729054E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1729054E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087475E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087475E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9126416E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9126416E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8152766E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8152766E-03 :DEN : DENSITY INTEGRAL = -29861.91007427 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92197 -0.92197 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31436 -0.31436 :VZERO:v0,v0c,v0x -1.81624 -0.92197 -0.89427 v5,v5c,v5x -1.81624 -0.92197 -0.89427 :VZERY:v0,v0c,v0x -1.23940 -0.31436 -0.92503 v5,v5c,v5x -1.23940 -0.31436 -0.92503 :VZERX:v0,v0c,v0x -1.85387 -0.95652 -0.89735 v5,v5c,v5x -1.85387 -0.95652 -0.89735 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5257 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= -1.7879 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 174 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 187 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 194 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 104 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6020 E(BOTTOM)= -1.531 E(TOP)= 0.327 1 2 198 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 193 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4700478 -3.4697258 -3.4694296 -3.4691246 -1.7493651 :EIG00006: -1.7490367 -1.7445829 -1.7442702 -1.7345670 -1.7344992 :EIG00011: -1.7316060 -1.7298476 -1.7178535 -1.7152175 -1.7151466 :EIG00016: -1.7124896 -1.6526477 -1.6464913 -1.6449709 -1.6419218 :EIG00021: -0.7231466 -0.6789010 -0.6739783 -0.6598732 -0.6570581 :EIG00026: -0.6527415 -0.6376898 -0.6346220 -0.6218314 -0.6180096 :EIG00031: -0.6049484 -0.6033124 -0.4586191 -0.4569789 -0.4539995 :EIG00036: -0.4506869 -0.4391901 -0.4321840 -0.4301357 -0.4277168 :EIG00041: -0.4252207 -0.3979444 -0.3786944 -0.3765765 0.2629098 :EIG00046: 0.2637463 0.2750914 0.2881882 0.3222993 0.3241611 :EIG00051: 0.3266882 0.3513482 0.3530801 0.3568364 0.3613062 :EIG00056: 0.3640237 0.3747914 0.3795458 0.3855089 0.3903678 :EIG00061: 0.3951436 0.3982016 0.4060013 0.4256413 0.4461871 :EIG00066: 0.4505467 0.4536545 0.4666473 0.4715912 0.4741798 :EIG00071: 0.4911033 0.5031090 0.5074456 0.5101536 0.5156572 :EIG00076: 0.5200193 0.5319276 0.5421828 0.5468305 0.5504360 :EIG00081: 0.7719105 0.7752947 0.7809962 0.7976032 0.8555461 :EIG00086: 0.8655467 0.8793562 0.8838778 0.8909244 0.8922890 :EIG00091: 0.8952877 0.8959656 0.9012265 0.9026771 0.9047206 :EIG00096: 0.9105923 0.9124267 0.9151431 0.9174874 0.9202938 :EIG00101: 0.9205072 0.9225508 0.9237260 0.9255675 0.9260747 :EIG00106: 0.9294136 0.9317867 0.9319461 0.9336896 0.9349037 :EIG00111: 0.9354014 0.9366433 0.9379195 0.9408355 0.9416208 :EIG00116: 0.9425978 0.9441666 0.9464580 0.9487127 0.9562675 :EIG00121: 0.9573705 0.9704734 0.9787771 0.9804294 0.9875546 :EIG00126: 0.9973131 0.9980689 1.0031622 1.0154165 1.0240625 :EIG00131: 1.0615561 1.0707692 1.0829348 1.0843343 1.0887650 :EIG00136: 1.0959056 1.1121134 1.1206976 1.1397113 1.1682512 :EIG00141: 1.1740985 1.1856919 1.1871333 1.1900852 1.1984174 :EIG00146: 1.2023373 1.2133916 1.2178061 1.2202615 1.3605743 :EIG00151: 1.4330447 1.4346166 1.4929514 1.5251394 1.5647587 :EIG00156: 1.6579248 1.6631725 1.6922972 1.6976965 1.6988084 :EIG00161: 1.7074572 1.7125663 1.7272209 1.7559322 1.7776023 :EIG00166: 1.7824233 1.7872680 1.7909957 1.8018468 1.8269043 :EIG00171: 1.8410618 1.8625248 1.8735517 1.8864886 1.9159234 :EIG00176: 1.9336108 1.9500665 1.9566648 1.9665616 1.9916140 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.538510 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4761 0.0375 1.9805 1.9821 1.9830 0.2438 0.2736 0.4879 0.2882 0.1825 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4385 5.7788 -1.7148 0.0502 -0.5981 0.0056 -0.5887 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: 0.0852 0.3581 0.1667 0.3691 1.4259 0.6195 0.0319 0.3990 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66576 1.89750 -1.26785 2.93361 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691783 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1681 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9430 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4495 0.2775 0.4552 0.3540 0.4336 0.1633 0.4657 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49419 -9.61191 1.70253 1.79166 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732747 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0051 0.0171 0.0041 1.3394 1.3297 1.3359 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6235 0.0427 -0.8102 0.0065 -1.2710 0.0018 -1.5266 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: 0.0141 0.3961 3.9624 0.4082 0.0106 0.6068 0.0023 0.5776 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56495 0.08670 -0.01387 0.57882 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729359 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3361 1.3360 1.3319 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8227 0.0061 -1.2966 0.0017 -1.5553 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: 0.0142 0.3925 3.9642 0.4096 0.0097 0.5924 0.0021 0.5601 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05730 -0.43564 -0.44432 0.38702 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.051518 :SUM : SUM OF EIGENVALUES = -75.087113735 :XSUM : SUM OF EIGENVALUES = -107.147804101 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24101974014 Phidc= 5.38525393061 Eimp-TrlogGimp= 2.29556337193 Tr(Sigma*G)/2-Phidc= -4.14423419047 = 8.73888364827 sum_i Sigma_oo(i)*n(i)/2= 4.43037221941 *n/2= 4.7061107516 :EORB -1.21838248633 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638559259 Ry :2S 001: 2S -38.327564865 Ry :2PP001: 2P* -31.795919746 Ry :2P 001: 2P -31.371850257 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.583076763 1.427369163 -11.494793803 0.000000000 :1S 002: 1S -2844.609100647 Ry :2S 002: 2S -451.593939029 Ry :2PP002: 2P* -425.808198885 Ry :2P 002: 2P -395.442868118 Ry :3S 002: 3S -95.598250795 Ry :3PP002: 3P* -84.732314119 Ry :3P 002: 3P -78.813799056 Ry :3DD002: 3D* -59.792093704 Ry :3D 002: 3D -58.525923617 Ry :4S 002: 4S -18.303383857 Ry :4PP002: 4P* -14.306538375 Ry :4P 002: 4P -13.048725520 Ry :4DD002: 4D* -6.500203983 Ry :4D 002: 4D -6.282066757 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.773875445 11.484303231 24.185764111 0.000000000 :1S 003: 1S -36.453376111 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.655951417 5.846461743 7.665807545 -15.971812766 :1S 004: 1S -36.456089159 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838155 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.607384 0.000000 8473.912959 8571.520344 :RTO002: 2 491.085261 0.000000 537553.492115 538044.577376 :RTO003: 3 14.975265 0.000000 304.060014 319.035280 :RTO004: 4 14.968909 0.000000 304.061459 319.030368 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3645710 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5385103 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901650 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327466 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293586 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.04513 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3079614 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413954 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900854 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327458 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293915 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024612 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000973 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000219 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000282 :DIS : CHARGE DISTANCE ( 0.0024612 for atom 1 spin 1) 0.0005273 :BIG check (qbig,qrms,qtot) 0.820D-03 0.779D-03 0.527D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.007323159058255E-008 20 :PLANE: INTERSTITIAL TOTAL 55.60829 DISTAN 0.361D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.195D-01 % :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.220D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 156 :INFO : Bounds 0.548D-01 0.200D+00 0.757D+00 0.548D-01 :DIRM : MEMORY 8/8 RESCALE 2.199 RED 1.023 PRED 0.037 NEXT 0.132 :INFO : DMIXM and Projections 0.548D-01 0.132D+00 :DIRP : |BROYD|= 0.862D-03 |PRATT|= 0.494D-03 ANGLE= 25.7 DEGREES :DIRB : |BROYD|= 0.204D-02 |PRATT|= 0.121D-02 ANGLE= 50.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3087934 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5412727 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900221 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327306 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293881 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.75458172 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 2.365 -2.170 -0.940 0.000 partial forces :FOR003: 3.ATOM 29.295 -28.567 -6.491 0.000 partial forces :FOR004: 4.ATOM 27.740 -11.203 -18.748 17.103 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.940 0.000 -2.170 partial forces :FCA003: 3.ATOM -6.491 0.000 -28.567 partial forces :FCA004: 4.ATOM -11.203 -18.748 17.103 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 -0.940236811 0.000000000 -2.170260900 partial forces :FGL003: 3.ATOM -6.490837401 0.000000000 -28.567004796 partial forces :FGL004: 4.ATOM -11.203101804 -18.748457321 17.102528410 partial forces ------- LaTiO3.scf0 -------- --------- :ITE179:179. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23798E+00 :EFG001: EFG = -3.34800 *10**21 V / m**2 V20 TOT/SRF= 2.53937 0.06098 V22 TOT/SRF= -0.20094 -0.01100 V22M TOT/SRF= 1.86930 0.02359 V21 TOT/SRF= -0.06503 0.00303 V21M TOT/SRF= -0.23214 -0.01118 -1.66705 1.86930 -0.06503 -3.34800 0.00000 0.00000 1.86930 -1.26517 -0.23214 0.00000 0.39557 0.00000 -0.06503 -0.23214 2.93222 0.00000 0.00000 2.95243 MAIN DIRECTIONS OF THE EFG 1.0000 0.9027 -0.0443 -0.9000 1.0000 -0.0747 -0.0229 0.1147 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.1 :ETA001: ASYMM. ETA = 0.76370 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25895E+00 :EFG002: EFG = -10.87149 *10**21 V / m**2 V20 TOT/SRF= 1.55227 0.00562 V22 TOT/SRF= -2.60003 -0.00723 V22M TOT/SRF= -9.63048 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49623 -9.63048 0.00000 -10.87149 0.00000 0.00000 -9.63048 1.70382 0.00000 0.00000 9.07908 0.00000 0.00000 0.00000 1.79241 0.00000 0.00000 1.79241 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7658 0.0000 0.7658 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67026 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71706E+00 :EFG003: EFG = 1.41497 *10**21 V / m**2 V20 TOT/SRF= 1.22540 0.64341 V22 TOT/SRF= -0.15648 0.10621 V22M TOT/SRF= 0.15787 0.06223 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86396 0.15787 0.00000 -0.92976 0.00000 0.00000 0.15787 -0.55101 0.00000 0.00000 -0.48521 0.00000 0.00000 0.00000 1.41497 0.00000 0.00000 1.41497 MAIN DIRECTIONS OF THE EFG 1.0000 0.4168 0.0000 -0.4168 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.6 :ETA003: ASYMM. ETA = 0.31418 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71706E+00 :EFG004: EFG = -1.50175 *10**21 V / m**2 V20 TOT/SRF= 0.51182 0.15827 V22 TOT/SRF= 0.58474 0.29787 V22M TOT/SRF= -0.36665 0.05895 V21 TOT/SRF= 0.90650 0.55339 V21M TOT/SRF= 0.75933 -0.02860 0.28923 -0.36665 0.90650 1.41811 0.00000 0.00000 -0.36665 -0.88024 0.75933 0.00000 0.08363 0.00000 0.90650 0.75933 0.59100 0.00000 0.00000 -1.50175 MAIN DIRECTIONS OF THE EFG 0.7337 1.0000 0.4974 0.2133 -0.8205 1.0000 1.0000 -0.5587 -0.5783 :ANG004: ANGLE WITH OLD X-AXIS = 56.7 :ETA004: ASYMM. ETA = 0.88862 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 11.047010471 -3.417430068 10.505123135 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.434333467 -40.081973519 -30.611393158 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.682278884 -17.066005762 -26.460854829 33.097510678 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1729327E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1729327E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087329E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087329E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9124432E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9124432E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8150129E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8150129E-03 :DEN : DENSITY INTEGRAL = -29861.89245397 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92199 -0.92199 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31440 -0.31440 :VZERO:v0,v0c,v0x -1.81628 -0.92199 -0.89428 v5,v5c,v5x -1.81628 -0.92199 -0.89428 :VZERY:v0,v0c,v0x -1.23945 -0.31440 -0.92504 v5,v5c,v5x -1.23945 -0.31440 -0.92504 :VZERX:v0,v0c,v0x -1.85392 -0.95656 -0.89736 v5,v5c,v5x -1.85392 -0.95656 -0.89736 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5258 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 180 LOCAL ORBITAL :E1_0001: E( 1)= -1.7880 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 180 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 189 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 195 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6020 E(BOTTOM)= -1.531 E(TOP)= 0.327 1 2 197 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6032 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 190 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4701563 -3.4698344 -3.4695382 -3.4692332 -1.7494825 :EIG00006: -1.7491543 -1.7447016 -1.7443891 -1.7346699 -1.7345976 :EIG00011: -1.7317107 -1.7299514 -1.7179295 -1.7152965 -1.7152223 :EIG00016: -1.7125670 -1.6526432 -1.6464896 -1.6449666 -1.6419177 :EIG00021: -0.7231329 -0.6788889 -0.6739668 -0.6598612 -0.6570463 :EIG00026: -0.6527290 -0.6376763 -0.6346089 -0.6218202 -0.6180000 :EIG00031: -0.6049361 -0.6033026 -0.4586097 -0.4569683 -0.4539897 :EIG00036: -0.4506767 -0.4391817 -0.4321757 -0.4301274 -0.4277083 :EIG00041: -0.4252111 -0.3979339 -0.3786858 -0.3765680 0.2629143 :EIG00046: 0.2637556 0.2750920 0.2881875 0.3222867 0.3241507 :EIG00051: 0.3266764 0.3513590 0.3530904 0.3568441 0.3613179 :EIG00056: 0.3640326 0.3747993 0.3795522 0.3855197 0.3903777 :EIG00061: 0.3951530 0.3982114 0.4060124 0.4256487 0.4461984 :EIG00066: 0.4505512 0.4536677 0.4666630 0.4716036 0.4741965 :EIG00071: 0.4911183 0.5031245 0.5074600 0.5101663 0.5156674 :EIG00076: 0.5200329 0.5319427 0.5421957 0.5468425 0.5504466 :EIG00081: 0.7718653 0.7752428 0.7809371 0.7975406 0.8554945 :EIG00086: 0.8655028 0.8793299 0.8838282 0.8909206 0.8922466 :EIG00091: 0.8952559 0.8959347 0.9012156 0.9026488 0.9047123 :EIG00096: 0.9105837 0.9124105 0.9151356 0.9174789 0.9202859 :EIG00101: 0.9204989 0.9225419 0.9237151 0.9255414 0.9260627 :EIG00106: 0.9294001 0.9317747 0.9319374 0.9336646 0.9348926 :EIG00111: 0.9353877 0.9366206 0.9379093 0.9408225 0.9416089 :EIG00116: 0.9425840 0.9441561 0.9464430 0.9486811 0.9562329 :EIG00121: 0.9573627 0.9704531 0.9787342 0.9803798 0.9875006 :EIG00126: 0.9972880 0.9980637 1.0031477 1.0153770 1.0240725 :EIG00131: 1.0615679 1.0707840 1.0829475 1.0842849 1.0887565 :EIG00136: 1.0959087 1.1121082 1.1206869 1.1397016 1.1682623 :EIG00141: 1.1741129 1.1856372 1.1871363 1.1900223 1.1983956 :EIG00146: 1.2023116 1.2133997 1.2178143 1.2202724 1.3605840 :EIG00151: 1.4330588 1.4346284 1.4929636 1.5251523 1.5647712 :EIG00156: 1.6579382 1.6631846 1.6923012 1.6977012 1.6988157 :EIG00161: 1.7074652 1.7125730 1.7272316 1.7559381 1.7776053 :EIG00166: 1.7824326 1.7872691 1.7910067 1.8018462 1.8269054 :EIG00171: 1.8410657 1.8625320 1.8735594 1.8864926 1.9159291 :EIG00176: 1.9336176 1.9500797 1.9566739 1.9665759 1.9916187 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.538882 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9456 1.4764 0.0375 1.9805 1.9821 1.9830 0.2439 0.2737 0.4880 0.2883 0.1826 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4386 5.7789 -1.7149 0.0502 -0.5981 0.0056 -0.5887 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: 0.0853 0.3581 0.1667 0.3691 1.4262 0.6195 0.0319 0.3990 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66594 1.89690 -1.26720 2.93313 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691823 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2206 0.3682 0.1681 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9430 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4495 0.2775 0.4552 0.3540 0.4336 0.1633 0.4657 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49402 -9.61183 1.70236 1.79166 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732723 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0051 0.0171 0.0041 1.3394 1.3297 1.3359 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6235 0.0427 -0.8102 0.0065 -1.2710 0.0018 -1.5267 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: 0.0141 0.3960 3.9624 0.4082 0.0106 0.6068 0.0023 0.5776 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56545 0.08663 -0.01487 0.58032 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729323 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0039 0.0158 0.0039 1.3361 1.3360 1.3319 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8227 0.0061 -1.2966 0.0017 -1.5554 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: 0.0142 0.3925 3.9641 0.4096 0.0097 0.5924 0.0021 0.5602 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05780 -0.43561 -0.44515 0.38736 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.052332 :SUM : SUM OF EIGENVALUES = -75.088718580 :XSUM : SUM OF EIGENVALUES = -107.149730579 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24101974014 Phidc= 5.38525393061 Eimp-TrlogGimp= 2.29556337193 Tr(Sigma*G)/2-Phidc= -4.14423419047 = 8.73888364827 sum_i Sigma_oo(i)*n(i)/2= 4.43037221941 *n/2= 4.7061107516 :EORB -1.21838248633 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638829626 Ry :2S 001: 2S -38.327756407 Ry :2PP001: 2P* -31.796120669 Ry :2P 001: 2P -31.372050558 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.533190004 1.268861301 -11.463178559 0.000000000 :1S 002: 1S -2844.609162069 Ry :2S 002: 2S -451.593994413 Ry :2PP002: 2P* -425.808255397 Ry :2P 002: 2P -395.442924208 Ry :3S 002: 3S -95.598294414 Ry :3PP002: 3P* -84.732358365 Ry :3P 002: 3P -78.813842569 Ry :3DD002: 3D* -59.792139039 Ry :3D 002: 3D -58.525968714 Ry :4S 002: 4S -18.303407849 Ry :4PP002: 4P* -14.306561680 Ry :4P 002: 4P -13.048747805 Ry :4DD002: 4D* -6.500224233 Ry :4D 002: 4D -6.282086661 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.767851079 11.519107753 24.162533145 0.000000000 :1S 003: 1S -36.453385450 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.681015428 5.853149098 7.685086016 -15.989385104 :1S 004: 1S -36.456074955 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838159 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.608221 0.000000 8473.913937 8571.522159 :RTO002: 2 491.081777 0.000000 537553.496175 538044.577952 :RTO003: 3 14.975272 0.000000 304.060027 319.035300 :RTO004: 4 14.969027 0.000000 304.061461 319.030488 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3644676 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5388819 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902042 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327225 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293227 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.04628 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3087934 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5412727 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900221 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327306 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293881 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020099 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002344 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000453 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000727 :DIS : CHARGE DISTANCE ( 0.0020099 for atom 1 spin 1) 0.0004870 :BIG check (qbig,qrms,qtot) 0.670D-03 0.641D-03 0.487D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.888872699917054E-009 20 :PLANE: INTERSTITIAL TOTAL 55.61071 DISTAN 0.299D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.160D-01 % :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.220D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 157 :INFO : Bounds 0.668D-01 0.200D+00 0.820D+00 0.668D-01 :DIRM : MEMORY 8/8 RESCALE 2.200 RED 0.820 PRED 0.132 NEXT 0.122 :INFO : DMIXM and Projections 0.668D-01 0.122D+00 :DIRP : |BROYD|= 0.484D-03 |PRATT|= 0.498D-03 ANGLE= 147.0 DEGREES :DIRB : |BROYD|= 0.120D-02 |PRATT|= 0.121D-02 ANGLE= 135.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3081984 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413906 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900197 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327513 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293944 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.75394862 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 2.352 -2.149 -0.958 0.000 partial forces :FOR003: 3.ATOM 29.282 -28.563 -6.449 0.000 partial forces :FOR004: 4.ATOM 27.766 -11.213 -18.776 17.108 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.958 0.000 -2.149 partial forces :FCA003: 3.ATOM -6.449 0.000 -28.563 partial forces :FCA004: 4.ATOM -11.213 -18.776 17.108 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 -0.958055424 0.000000000 -2.148568767 partial forces :FGL003: 3.ATOM -6.448860013 0.000000000 -28.562865766 partial forces :FGL004: 4.ATOM -11.212856664 -18.775768813 17.108125574 partial forces ------- LaTiO3.scf0 -------- --------- :ITE180:180. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23801E+00 :EFG001: EFG = -3.35148 *10**21 V / m**2 V20 TOT/SRF= 2.54121 0.06104 V22 TOT/SRF= -0.20013 -0.01098 V22M TOT/SRF= 1.87176 0.02365 V21 TOT/SRF= -0.06414 0.00304 V21M TOT/SRF= -0.23380 -0.01122 -1.66730 1.87176 -0.06414 -3.35148 0.00000 0.00000 1.87176 -1.26704 -0.23380 0.00000 0.39677 0.00000 -0.06414 -0.23380 2.93434 0.00000 0.00000 2.95471 MAIN DIRECTIONS OF THE EFG 1.0000 0.9033 -0.0442 -0.9006 1.0000 -0.0750 -0.0233 0.1150 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.1 :ETA001: ASYMM. ETA = 0.76323 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25893E+00 :EFG002: EFG = -10.87111 *10**21 V / m**2 V20 TOT/SRF= 1.55228 0.00563 V22 TOT/SRF= -2.59948 -0.00723 V22M TOT/SRF= -9.63023 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49569 -9.63023 0.00000 -10.87111 0.00000 0.00000 -9.63023 1.70327 0.00000 0.00000 9.07869 0.00000 0.00000 0.00000 1.79242 0.00000 0.00000 1.79242 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7659 0.0000 0.7659 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67024 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71706E+00 :EFG003: EFG = 1.41395 *10**21 V / m**2 V20 TOT/SRF= 1.22451 0.64333 V22 TOT/SRF= -0.15632 0.10622 V22M TOT/SRF= 0.15785 0.06223 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86330 0.15785 0.00000 -0.92913 0.00000 0.00000 0.15785 -0.55065 0.00000 0.00000 -0.48482 0.00000 0.00000 0.00000 1.41395 0.00000 0.00000 1.41395 MAIN DIRECTIONS OF THE EFG 1.0000 0.4171 0.0000 -0.4171 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.6 :ETA003: ASYMM. ETA = 0.31423 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71705E+00 :EFG004: EFG = -1.50107 *10**21 V / m**2 V20 TOT/SRF= 0.51145 0.15827 V22 TOT/SRF= 0.58434 0.29786 V22M TOT/SRF= -0.36658 0.05894 V21 TOT/SRF= 0.90549 0.55335 V21M TOT/SRF= 0.75934 -0.02861 0.28906 -0.36658 0.90549 1.41688 0.00000 0.00000 -0.36658 -0.87963 0.75934 0.00000 0.08419 0.00000 0.90549 0.75934 0.59057 0.00000 0.00000 -1.50107 MAIN DIRECTIONS OF THE EFG 0.7335 1.0000 0.4973 0.2136 -0.8202 1.0000 1.0000 -0.5583 -0.5783 :ANG004: ANGLE WITH OLD X-AXIS = 56.7 :ETA004: ASYMM. ETA = 0.88782 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.597713374 -3.357177616 10.051909630 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.450152309 -40.114071250 -30.595410698 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.654298796 -17.062993341 -26.428405537 33.086381452 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1729298E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1729298E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087323E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087323E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9126207E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9126207E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8150989E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8150989E-03 :DEN : DENSITY INTEGRAL = -29861.89040111 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92197 -0.92197 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31439 -0.31439 :VZERO:v0,v0c,v0x -1.81625 -0.92197 -0.89428 v5,v5c,v5x -1.81625 -0.92197 -0.89428 :VZERY:v0,v0c,v0x -1.23942 -0.31439 -0.92503 v5,v5c,v5x -1.23942 -0.31439 -0.92503 :VZERX:v0,v0c,v0x -1.85389 -0.95654 -0.89735 v5,v5c,v5x -1.85389 -0.95654 -0.89735 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5257 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 182 LOCAL ORBITAL :E1_0001: E( 1)= -1.7879 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 174 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 186 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 194 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 101 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6019 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 191 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6032 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 196 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4700574 -3.4697354 -3.4694392 -3.4691342 -1.7494037 :EIG00006: -1.7490753 -1.7446215 -1.7443091 -1.7345823 -1.7345085 :EIG00011: -1.7316240 -1.7298625 -1.7178225 -1.7151935 -1.7151129 :EIG00016: -1.7124589 -1.6526770 -1.6465197 -1.6450009 -1.6419519 :EIG00021: -0.7231452 -0.6788905 -0.6739680 -0.6598635 -0.6570422 :EIG00026: -0.6527310 -0.6376863 -0.6346127 -0.6218242 -0.6179917 :EIG00031: -0.6049401 -0.6032936 -0.4586380 -0.4569958 -0.4540177 :EIG00036: -0.4507056 -0.4392141 -0.4322026 -0.4301550 -0.4277344 :EIG00041: -0.4252356 -0.3979580 -0.3787100 -0.3765927 0.2629200 :EIG00046: 0.2637501 0.2750975 0.2882105 0.3222989 0.3241767 :EIG00051: 0.3266920 0.3513558 0.3530859 0.3568395 0.3613134 :EIG00056: 0.3640326 0.3748044 0.3795559 0.3855164 0.3903773 :EIG00061: 0.3951611 0.3982135 0.4060064 0.4256612 0.4462046 :EIG00066: 0.4505700 0.4536701 0.4666609 0.4716104 0.4741914 :EIG00071: 0.4911184 0.5031215 0.5074598 0.5101594 0.5156627 :EIG00076: 0.5200245 0.5319369 0.5421936 0.5468464 0.5504466 :EIG00081: 0.7719156 0.7752928 0.7809843 0.7975931 0.8555369 :EIG00086: 0.8655399 0.8793522 0.8838625 0.8908976 0.8922636 :EIG00091: 0.8952599 0.8959328 0.9011933 0.9026483 0.9046751 :EIG00096: 0.9105514 0.9123859 0.9150973 0.9174377 0.9202471 :EIG00101: 0.9204576 0.9225039 0.9236806 0.9255350 0.9260259 :EIG00106: 0.9293661 0.9317395 0.9319007 0.9336463 0.9348547 :EIG00111: 0.9353535 0.9366019 0.9378704 0.9407925 0.9415782 :EIG00116: 0.9425528 0.9441184 0.9464145 0.9486909 0.9562515 :EIG00121: 0.9573443 0.9704580 0.9787638 0.9804155 0.9875511 :EIG00126: 0.9973078 0.9980580 1.0031558 1.0154157 1.0240541 :EIG00131: 1.0615552 1.0707641 1.0829283 1.0843411 1.0887572 :EIG00136: 1.0958992 1.1121099 1.1206957 1.1397026 1.1682403 :EIG00141: 1.1740880 1.1856804 1.1871250 1.1900701 1.1984171 :EIG00146: 1.2023412 1.2133841 1.2177976 1.2202526 1.3605745 :EIG00151: 1.4330440 1.4346170 1.4929502 1.5251422 1.5647613 :EIG00156: 1.6579275 1.6631677 1.6922976 1.6976999 1.6988136 :EIG00161: 1.7074628 1.7125682 1.7272169 1.7559358 1.7776094 :EIG00166: 1.7824252 1.7872727 1.7910038 1.8018529 1.8269038 :EIG00171: 1.8410688 1.8625291 1.8735556 1.8864884 1.9159291 :EIG00176: 1.9336160 1.9500757 1.9566719 1.9665664 1.9916170 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.538487 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4761 0.0375 1.9805 1.9821 1.9830 0.2438 0.2736 0.4879 0.2883 0.1825 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4385 5.7788 -1.7148 0.0502 -0.5981 0.0056 -0.5887 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: 0.0852 0.3581 0.1667 0.3691 1.4259 0.6195 0.0319 0.3990 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66472 1.89552 -1.26668 2.93140 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691857 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3683 0.1682 1.7425 1.7390 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9430 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4495 0.2775 0.4552 0.3541 0.4336 0.1634 0.4658 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49378 -9.61223 1.70155 1.79224 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732688 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0051 0.0171 0.0041 1.3394 1.3297 1.3359 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6235 0.0427 -0.8102 0.0065 -1.2710 0.0018 -1.5266 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: 0.0141 0.3961 3.9623 0.4082 0.0106 0.6068 0.0023 0.5776 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56473 0.08667 -0.01354 0.57828 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729335 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3361 1.3360 1.3319 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8227 0.0061 -1.2966 0.0017 -1.5553 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: 0.0142 0.3925 3.9641 0.4096 0.0097 0.5924 0.0021 0.5601 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05745 -0.43579 -0.44432 0.38687 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.051486 :SUM : SUM OF EIGENVALUES = -75.087009722 :XSUM : SUM OF EIGENVALUES = -107.146893140 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24101974014 Phidc= 5.38525393061 Eimp-TrlogGimp= 2.29556337193 Tr(Sigma*G)/2-Phidc= -4.14423419047 = 8.73888364827 sum_i Sigma_oo(i)*n(i)/2= 4.43037221941 *n/2= 4.7061107516 :EORB -1.21838248633 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638678487 Ry :2S 001: 2S -38.327611664 Ry :2PP001: 2P* -31.795974638 Ry :2P 001: 2P -31.371904623 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.122022992 1.190660373 -11.058106679 0.000000000 :1S 002: 1S -2844.609220278 Ry :2S 002: 2S -451.594055100 Ry :2PP002: 2P* -425.808315633 Ry :2P 002: 2P -395.442984602 Ry :3S 002: 3S -95.598356548 Ry :3PP002: 3P* -84.732420451 Ry :3P 002: 3P -78.813904615 Ry :3DD002: 3D* -59.792201121 Ry :3D 002: 3D -58.526030797 Ry :4S 002: 4S -18.303462674 Ry :4PP002: 4P* -14.306615801 Ry :4P 002: 4P -13.048801087 Ry :4DD002: 4D* -6.500275657 Ry :4D 002: 4D -6.282137808 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.764257245 11.511989994 24.161944298 0.000000000 :1S 003: 1S -36.453349441 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.667540921 5.849868739 7.671052266 -15.981585557 :1S 004: 1S -36.456072611 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838161 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.607396 0.000000 8473.913814 8571.521210 :RTO002: 2 491.091883 0.000000 537553.497351 538044.589234 :RTO003: 3 14.975244 0.000000 304.060013 319.035258 :RTO004: 4 14.968955 0.000000 304.061455 319.030410 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3646136 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5384868 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902389 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326875 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293351 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.04495 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3081984 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413906 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900197 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327513 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293944 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024697 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002638 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000524 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000773 :DIS : CHARGE DISTANCE ( 0.0024697 for atom 1 spin 1) 0.0005881 :BIG check (qbig,qrms,qtot) 0.823D-03 0.786D-03 0.588D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 9.612356146697259E-009 20 :PLANE: INTERSTITIAL TOTAL 55.60947 DISTAN 0.353D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.195D-01 % :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.221D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 158 :INFO : Bounds 0.551D-01 0.200D+00 0.214D+01 0.551D-01 :DIRM : MEMORY 8/8 RESCALE 2.211 RED 1.213 PRED 0.122 NEXT 0.047 :INFO : DMIXM and Projections 0.551D-01 0.466D-01 :DIRP : |BROYD|= 0.420D-03 |PRATT|= 0.488D-03 ANGLE= 63.9 DEGREES :DIRB : |BROYD|= 0.142D-02 |PRATT|= 0.121D-02 ANGLE= 87.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3082510 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413725 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900064 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327779 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293902 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.75463461 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 2.389 -2.167 -1.006 0.000 partial forces :FOR003: 3.ATOM 29.317 -28.602 -6.433 0.000 partial forces :FOR004: 4.ATOM 27.752 -11.213 -18.757 17.105 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.006 0.000 -2.167 partial forces :FCA003: 3.ATOM -6.433 0.000 -28.602 partial forces :FCA004: 4.ATOM -11.213 -18.757 17.105 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.006197049 0.000000000 -2.166517243 partial forces :FGL003: 3.ATOM -6.433466400 0.000000000 -28.602081256 partial forces :FGL004: 4.ATOM -11.213124602 -18.757353271 17.104795895 partial forces ------- LaTiO3.scf0 -------- --------- :ITE181:181. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23800E+00 :EFG001: EFG = -3.35581 *10**21 V / m**2 V20 TOT/SRF= 2.54336 0.06109 V22 TOT/SRF= -0.19872 -0.01093 V22M TOT/SRF= 1.87493 0.02371 V21 TOT/SRF= -0.06290 0.00306 V21M TOT/SRF= -0.23584 -0.01127 -1.66713 1.87493 -0.06290 -3.35581 0.00000 0.00000 1.87493 -1.26969 -0.23584 0.00000 0.39843 0.00000 -0.06290 -0.23584 2.93682 0.00000 0.00000 2.95738 MAIN DIRECTIONS OF THE EFG 1.0000 0.9042 -0.0442 -0.9015 1.0000 -0.0754 -0.0238 0.1153 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.2 :ETA001: ASYMM. ETA = 0.76254 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25893E+00 :EFG002: EFG = -10.87137 *10**21 V / m**2 V20 TOT/SRF= 1.55313 0.00564 V22 TOT/SRF= -2.59927 -0.00723 V22M TOT/SRF= -9.63005 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49597 -9.63005 0.00000 -10.87137 0.00000 0.00000 -9.63005 1.70257 0.00000 0.00000 9.07797 0.00000 0.00000 0.00000 1.79340 0.00000 0.00000 1.79340 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7659 0.0000 0.7659 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67007 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71709E+00 :EFG003: EFG = 1.41581 *10**21 V / m**2 V20 TOT/SRF= 1.22613 0.64334 V22 TOT/SRF= -0.15510 0.10623 V22M TOT/SRF= 0.15796 0.06223 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86300 0.15796 0.00000 -0.92928 0.00000 0.00000 0.15796 -0.55281 0.00000 0.00000 -0.48653 0.00000 0.00000 0.00000 1.41581 0.00000 0.00000 1.41581 MAIN DIRECTIONS OF THE EFG 1.0000 0.4196 0.0000 -0.4196 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.8 :ETA003: ASYMM. ETA = 0.31272 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71704E+00 :EFG004: EFG = -1.50080 *10**21 V / m**2 V20 TOT/SRF= 0.51187 0.15829 V22 TOT/SRF= 0.58561 0.29789 V22M TOT/SRF= -0.36568 0.05895 V21 TOT/SRF= 0.90585 0.55336 V21M TOT/SRF= 0.75861 -0.02863 0.29007 -0.36568 0.90585 1.41781 0.00000 0.00000 -0.36568 -0.88114 0.75861 0.00000 0.08299 0.00000 0.90585 0.75861 0.59106 0.00000 0.00000 -1.50080 MAIN DIRECTIONS OF THE EFG 0.7341 1.0000 0.4963 0.2132 -0.8194 1.0000 1.0000 -0.5594 -0.5776 :ANG004: ANGLE WITH OLD X-AXIS = 56.7 :ETA004: ASYMM. ETA = 0.88940 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.629452766 -3.730540919 9.953307519 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.458602362 -40.127977306 -30.591109651 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.643496502 -17.049357905 -26.413432506 33.090463146 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1729470E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1729470E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087537E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087537E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9127388E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9127388E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8150881E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8150881E-03 :DEN : DENSITY INTEGRAL = -29861.89840889 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92197 -0.92197 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31440 -0.31440 :VZERO:v0,v0c,v0x -1.81624 -0.92197 -0.89427 v5,v5c,v5x -1.81624 -0.92197 -0.89427 :VZERY:v0,v0c,v0x -1.23943 -0.31440 -0.92503 v5,v5c,v5x -1.23943 -0.31440 -0.92503 :VZERX:v0,v0c,v0x -1.85389 -0.95654 -0.89735 v5,v5c,v5x -1.85389 -0.95654 -0.89735 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5256 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 184 LOCAL ORBITAL :E1_0001: E( 1)= -1.7879 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 173 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 186 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 196 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 101 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6019 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 192 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 192 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4700405 -3.4697186 -3.4694223 -3.4691173 -1.7494030 :EIG00006: -1.7490745 -1.7446202 -1.7443081 -1.7345716 -1.7344924 :EIG00011: -1.7316162 -1.7298512 -1.7177876 -1.7151642 -1.7150748 :EIG00016: -1.7124240 -1.6526734 -1.6465151 -1.6449974 -1.6419483 :EIG00021: -0.7231506 -0.6788826 -0.6739553 -0.6598523 -0.6570181 :EIG00026: -0.6527196 -0.6376927 -0.6346101 -0.6218226 -0.6179662 :EIG00031: -0.6049435 -0.6032703 -0.4586371 -0.4569918 -0.4540126 :EIG00036: -0.4507007 -0.4392126 -0.4321973 -0.4301509 -0.4277272 :EIG00041: -0.4252284 -0.3979555 -0.3787073 -0.3765906 0.2629233 :EIG00046: 0.2637470 0.2750928 0.2882369 0.3222902 0.3241930 :EIG00051: 0.3266886 0.3513591 0.3530868 0.3568362 0.3613115 :EIG00056: 0.3640401 0.3748207 0.3795616 0.3855164 0.3903852 :EIG00061: 0.3951786 0.3982195 0.4060076 0.4256917 0.4462275 :EIG00066: 0.4505990 0.4536885 0.4666734 0.4716421 0.4741972 :EIG00071: 0.4911376 0.5031338 0.5074768 0.5101548 0.5156555 :EIG00076: 0.5200179 0.5319401 0.5421990 0.5468600 0.5504531 :EIG00081: 0.7719291 0.7753041 0.7809867 0.7975983 0.8555502 :EIG00086: 0.8655499 0.8793665 0.8838731 0.8909060 0.8922710 :EIG00091: 0.8952698 0.8959401 0.9012021 0.9026538 0.9046824 :EIG00096: 0.9105590 0.9123936 0.9151044 0.9174442 0.9202538 :EIG00101: 0.9204649 0.9225112 0.9236883 0.9255468 0.9260330 :EIG00106: 0.9293736 0.9317468 0.9319074 0.9336516 0.9348622 :EIG00111: 0.9353605 0.9366117 0.9378769 0.9407999 0.9415862 :EIG00116: 0.9425605 0.9441252 0.9464232 0.9487021 0.9562612 :EIG00121: 0.9573529 0.9704732 0.9787691 0.9804198 0.9875638 :EIG00126: 0.9973174 0.9980651 1.0031628 1.0154322 1.0240616 :EIG00131: 1.0615634 1.0707708 1.0829357 1.0843597 1.0887652 :EIG00136: 1.0959041 1.1121171 1.1207055 1.1397109 1.1682450 :EIG00141: 1.1740929 1.1856805 1.1871271 1.1900680 1.1984273 :EIG00146: 1.2023568 1.2133883 1.2178002 1.2202566 1.3605803 :EIG00151: 1.4330496 1.4346244 1.4929551 1.5251487 1.5647681 :EIG00156: 1.6579393 1.6631681 1.6923059 1.6977066 1.6988229 :EIG00161: 1.7074726 1.7125739 1.7272224 1.7559404 1.7776153 :EIG00166: 1.7824305 1.7872799 1.7910122 1.8018591 1.8269080 :EIG00171: 1.8410722 1.8625398 1.8735666 1.8864983 1.9159361 :EIG00176: 1.9336241 1.9500805 1.9566785 1.9665688 1.9916202 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.538514 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4760 0.0375 1.9805 1.9821 1.9830 0.2438 0.2736 0.4879 0.2883 0.1825 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4384 5.7789 -1.7148 0.0502 -0.5981 0.0056 -0.5887 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: 0.0852 0.3580 0.1667 0.3692 1.4258 0.6195 0.0319 0.3991 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66405 1.89405 -1.26631 2.93036 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691921 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2206 0.3683 0.1682 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9431 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4495 0.2775 0.4553 0.3541 0.4336 0.1634 0.4658 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49385 -9.61246 1.70025 1.79360 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732570 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0050 0.0171 0.0041 1.3394 1.3297 1.3359 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6909 -0.6235 0.0427 -0.8103 0.0065 -1.2710 0.0018 -1.5266 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: 0.0141 0.3960 3.9622 0.4082 0.0106 0.6067 0.0023 0.5777 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56452 0.08663 -0.01304 0.57756 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729356 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3361 1.3360 1.3319 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8227 0.0061 -1.2966 0.0017 -1.5553 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: 0.0142 0.3925 3.9642 0.4096 0.0097 0.5924 0.0021 0.5601 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05754 -0.43593 -0.44438 0.38684 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.051247 :SUM : SUM OF EIGENVALUES = -75.085725956 :XSUM : SUM OF EIGENVALUES = -107.144775436 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24101974014 Phidc= 5.38525393061 Eimp-TrlogGimp= 2.29556337193 Tr(Sigma*G)/2-Phidc= -4.14423419047 = 8.73888364827 sum_i Sigma_oo(i)*n(i)/2= 4.43037221941 *n/2= 4.7061107516 :EORB -1.21838248633 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638592889 Ry :2S 001: 2S -38.327564516 Ry :2PP001: 2P* -31.795922944 Ry :2P 001: 2P -31.371853222 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.060606044 1.509990155 -10.957049593 0.000000000 :1S 002: 1S -2844.609185621 Ry :2S 002: 2S -451.594023076 Ry :2PP002: 2P* -425.808283002 Ry :2P 002: 2P -395.442952186 Ry :3S 002: 3S -95.598331738 Ry :3PP002: 3P* -84.732395246 Ry :3P 002: 3P -78.813879883 Ry :3DD002: 3D* -59.792175189 Ry :3D 002: 3D -58.526005017 Ry :4S 002: 4S -18.303450716 Ry :4PP002: 4P* -14.306604208 Ry :4P 002: 4P -13.048790080 Ry :4DD002: 4D* -6.500265551 Ry :4D 002: 4D -6.282127874 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.756673829 11.517322412 24.151001611 0.000000000 :1S 003: 1S -36.453277806 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.677170420 5.849176224 7.676488522 -15.990477053 :1S 004: 1S -36.456090701 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838160 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.607352 0.000000 8473.913371 8571.520723 :RTO002: 2 491.086149 0.000000 537553.495024 538044.581173 :RTO003: 3 14.974852 0.000000 304.060002 319.034854 :RTO004: 4 14.968913 0.000000 304.061471 319.030384 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3647001 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5385141 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903022 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7325696 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293562 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.04509 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3082510 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413725 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900064 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327779 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293902 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024688 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002485 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002393 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000371 :DIS : CHARGE DISTANCE ( 0.0024688 for atom 1 spin 1) 0.0006061 :BIG check (qbig,qrms,qtot) 0.823D-03 0.788D-03 0.606D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 9.001166874665173E-009 20 :PLANE: INTERSTITIAL TOTAL 55.61032 DISTAN 0.341D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.195D-01 % :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.222D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 159 :INFO : Bounds 0.554D-01 0.200D+00 0.537D+00 0.554D-01 :DIRM : MEMORY 8/8 RESCALE 2.223 RED 0.993 PRED 0.047 NEXT 0.186 :INFO : DMIXM and Projections 0.554D-01 0.186D+00 :DIRP : |BROYD|= 0.371D-02 |PRATT|= 0.478D-03 ANGLE= 15.2 DEGREES :DIRB : |BROYD|= 0.672D-02 |PRATT|= 0.121D-02 ANGLE= 36.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3118904 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5406529 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899466 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327471 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293404 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.75486980 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 2.437 -2.221 -1.004 0.000 partial forces :FOR003: 3.ATOM 29.327 -28.611 -6.440 0.000 partial forces :FOR004: 4.ATOM 27.730 -11.200 -18.737 17.100 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.004 0.000 -2.221 partial forces :FCA003: 3.ATOM -6.440 0.000 -28.611 partial forces :FCA004: 4.ATOM -11.200 -18.737 17.100 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.003742074 0.000000000 -2.220550764 partial forces :FGL003: 3.ATOM -6.440108040 0.000000000 -28.610654894 partial forces :FGL004: 4.ATOM -11.200181681 -18.736943984 17.099986093 partial forces ------- LaTiO3.scf0 -------- --------- :ITE182:182. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23782E+00 :EFG001: EFG = -3.35113 *10**21 V / m**2 V20 TOT/SRF= 2.54089 0.06100 V22 TOT/SRF= -0.19722 -0.01089 V22M TOT/SRF= 1.87192 0.02359 V21 TOT/SRF= -0.06486 0.00304 V21M TOT/SRF= -0.23393 -0.01121 -1.66420 1.87192 -0.06486 -3.35113 0.00000 0.00000 1.87192 -1.26977 -0.23393 0.00000 0.39672 0.00000 -0.06486 -0.23393 2.93397 0.00000 0.00000 2.95442 MAIN DIRECTIONS OF THE EFG 1.0000 0.9047 -0.0445 -0.9020 1.0000 -0.0751 -0.0233 0.1153 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.2 :ETA001: ASYMM. ETA = 0.76323 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25911E+00 :EFG002: EFG = -10.87556 *10**21 V / m**2 V20 TOT/SRF= 1.55509 0.00565 V22 TOT/SRF= -2.60109 -0.00725 V22M TOT/SRF= -9.63272 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49892 -9.63272 0.00000 -10.87556 0.00000 0.00000 -9.63272 1.70326 0.00000 0.00000 9.07990 0.00000 0.00000 0.00000 1.79566 0.00000 0.00000 1.79566 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7658 0.0000 0.7658 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.66978 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71716E+00 :EFG003: EFG = 1.43191 *10**21 V / m**2 V20 TOT/SRF= 1.24007 0.64385 V22 TOT/SRF= -0.15099 0.10623 V22M TOT/SRF= 0.15806 0.06226 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86695 0.15806 0.00000 -0.93455 0.00000 0.00000 0.15806 -0.56496 0.00000 0.00000 -0.49736 0.00000 0.00000 0.00000 1.43191 0.00000 0.00000 1.43191 MAIN DIRECTIONS OF THE EFG 1.0000 0.4277 0.0000 -0.4277 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.2 :ETA003: ASYMM. ETA = 0.30531 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71712E+00 :EFG004: EFG = -1.50573 *10**21 V / m**2 V20 TOT/SRF= 0.51560 0.15843 V22 TOT/SRF= 0.59337 0.29806 V22M TOT/SRF= -0.36350 0.05901 V21 TOT/SRF= 0.91586 0.55372 V21M TOT/SRF= 0.75611 -0.02860 0.29569 -0.36350 0.91586 1.43121 0.00000 0.00000 -0.36350 -0.89106 0.75611 0.00000 0.07452 0.00000 0.91586 0.75611 0.59537 0.00000 0.00000 -1.50573 MAIN DIRECTIONS OF THE EFG 0.7394 1.0000 0.4943 0.2099 -0.8206 1.0000 1.0000 -0.5672 -0.5753 :ANG004: ANGLE WITH OLD X-AXIS = 56.5 :ETA004: ASYMM. ETA = 0.90102 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 11.940199322 -4.241739179 11.161362309 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.473966287 -40.224202439 -30.489913264 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.902454595 -17.116137892 -26.662224873 33.214438522 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730565E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730565E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5088160E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5088160E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9115969E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9115969E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8140657E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8140657E-03 :DEN : DENSITY INTEGRAL = -29861.91724090 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92211 -0.92211 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31457 -0.31457 :VZERO:v0,v0c,v0x -1.81642 -0.92211 -0.89430 v5,v5c,v5x -1.81642 -0.92211 -0.89430 :VZERY:v0,v0c,v0x -1.23965 -0.31457 -0.92508 v5,v5c,v5x -1.23965 -0.31457 -0.92508 :VZERX:v0,v0c,v0x -1.85408 -0.95669 -0.89738 v5,v5c,v5x -1.85408 -0.95669 -0.89738 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5262 E(BOTTOM)= -3.821 E(TOP)= -3.232 2 3 184 LOCAL ORBITAL :E1_0001: E( 1)= -1.7884 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 182 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6844 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 185 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3676 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 195 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 98 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6018 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 191 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6032 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 194 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4705493 -3.4702275 -3.4699313 -3.4696264 -1.7498638 :EIG00006: -1.7495366 -1.7450869 -1.7447750 -1.7350339 -1.7349465 :EIG00011: -1.7320827 -1.7303190 -1.7182700 -1.7156422 -1.7155606 :EIG00016: -1.7129130 -1.6524753 -1.6463350 -1.6447974 -1.6417484 :EIG00021: -0.7230955 -0.6788445 -0.6739039 -0.6597987 -0.6569597 :EIG00026: -0.6526677 -0.6376540 -0.6345770 -0.6217916 -0.6179285 :EIG00031: -0.6049285 -0.6032441 -0.4584752 -0.4568221 -0.4538375 :EIG00036: -0.4505215 -0.4390265 -0.4320282 -0.4299820 -0.4275553 :EIG00041: -0.4250660 -0.3978113 -0.3785628 -0.3764454 0.2629038 :EIG00046: 0.2637717 0.2750474 0.2881934 0.3221906 0.3240963 :EIG00051: 0.3265865 0.3513927 0.3531197 0.3568547 0.3613349 :EIG00056: 0.3640692 0.3748496 0.3795638 0.3855404 0.3904161 :EIG00061: 0.3951924 0.3982302 0.4060484 0.4257234 0.4462716 :EIG00066: 0.4505861 0.4537385 0.4667308 0.4717082 0.4742499 :EIG00071: 0.4912030 0.5031953 0.5075365 0.5101820 0.5156593 :EIG00076: 0.5200474 0.5319871 0.5422299 0.5468833 0.5504758 :EIG00081: 0.7716918 0.7750599 0.7807266 0.7973170 0.8553498 :EIG00086: 0.8653709 0.8792854 0.8837059 0.8910520 0.8921854 :EIG00091: 0.8952639 0.8959570 0.9013413 0.9026646 0.9048941 :EIG00096: 0.9107468 0.9125374 0.9153199 0.9176720 0.9204696 :EIG00101: 0.9206951 0.9227259 0.9238854 0.9256031 0.9262393 :EIG00106: 0.9295661 0.9319440 0.9321138 0.9337534 0.9350750 :EIG00111: 0.9355531 0.9367287 0.9380938 0.9409718 0.9417638 :EIG00116: 0.9427388 0.9443344 0.9465904 0.9486710 0.9561780 :EIG00121: 0.9574753 0.9704855 0.9786046 0.9802372 0.9873162 :EIG00126: 0.9972332 0.9981239 1.0031437 1.0152641 1.0241932 :EIG00131: 1.0616655 1.0709108 1.0830733 1.0841020 1.0887889 :EIG00136: 1.0959765 1.1121351 1.1206903 1.1397358 1.1683889 :EIG00141: 1.1742562 1.1854275 1.1872067 1.1897878 1.1983350 :EIG00146: 1.2022473 1.2134947 1.2179071 1.2203884 1.3606558 :EIG00151: 1.4331552 1.4347164 1.4930514 1.5252339 1.5648519 :EIG00156: 1.6580440 1.6632662 1.6923548 1.6977404 1.6988712 :EIG00161: 1.7075241 1.7126246 1.7273264 1.7559746 1.7776162 :EIG00166: 1.7824948 1.7872879 1.7910632 1.8018492 1.8269357 :EIG00171: 1.8410753 1.8625969 1.8736294 1.8865588 1.9159648 :EIG00176: 1.9336650 1.9501288 1.9567180 1.9666383 1.9916468 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.540016 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9455 1.4776 0.0375 1.9805 1.9821 1.9830 0.2441 0.2739 0.4884 0.2885 0.1827 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4389 5.7788 -1.7153 0.0502 -0.5980 0.0056 -0.5886 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: 0.0853 0.3581 0.1667 0.3690 1.4274 0.6195 0.0319 0.3991 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66717 1.89669 -1.26766 2.93483 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691501 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9270 5.2205 0.3681 0.1680 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0804 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6387 4.9429 -0.4496 0.0142 -0.6060 0.0048 -0.6013 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: 0.0457 0.4496 0.2776 0.4553 0.3539 0.4336 0.1632 0.4657 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49571 -9.61170 1.70056 1.79515 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732522 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0049 0.0171 0.0041 1.3394 1.3297 1.3358 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6234 0.0427 -0.8100 0.0065 -1.2710 0.0018 -1.5268 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: 0.0141 0.3961 3.9622 0.4082 0.0106 0.6067 0.0023 0.5776 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56793 0.08628 -0.01881 0.58674 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729366 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3361 1.3361 1.3318 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8224 0.0061 -1.2966 0.0017 -1.5556 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: 0.0142 0.3925 3.9641 0.4096 0.0097 0.5924 0.0021 0.5601 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05996 -0.43537 -0.44930 0.38933 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.055239 :SUM : SUM OF EIGENVALUES = -75.091111929 :XSUM : SUM OF EIGENVALUES = -107.153612566 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24101974014 Phidc= 5.38525393061 Eimp-TrlogGimp= 2.29556337193 Tr(Sigma*G)/2-Phidc= -4.14423419047 = 8.73888364827 sum_i Sigma_oo(i)*n(i)/2= 4.43037221941 *n/2= 4.7061107516 :EORB -1.21838248633 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.639224746 Ry :2S 001: 2S -38.328259456 Ry :2PP001: 2P* -31.796613568 Ry :2P 001: 2P -31.372544023 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 12.166228138 2.037652797 -11.994376940 0.000000000 :1S 002: 1S -2844.608898868 Ry :2S 002: 2S -451.593715181 Ry :2PP002: 2P* -425.807979033 Ry :2P 002: 2P -395.442646808 Ry :3S 002: 3S -95.598004581 Ry :3PP002: 3P* -84.732068826 Ry :3P 002: 3P -78.813553275 Ry :3DD002: 3D* -59.791849625 Ry :3D 002: 3D -58.525679274 Ry :4S 002: 4S -18.303159110 Ry :4PP002: 4P* -14.306316026 Ry :4P 002: 4P -13.048505985 Ry :4DD002: 4D* -6.499990180 Ry :4D 002: 4D -6.281853813 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.742750465 11.679455844 24.057535485 0.000000000 :1S 003: 1S -36.453283271 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.853152622 5.892509176 7.820172326 -16.111008789 :1S 004: 1S -36.456165686 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838150 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.610863 0.000000 8473.913047 8571.523911 :RTO002: 2 491.070485 0.000000 537553.491569 538044.562054 :RTO003: 3 14.975061 0.000000 304.060102 319.035164 :RTO004: 4 14.969302 0.000000 304.061592 319.030894 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3639425 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5400156 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6898829 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7325221 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293665 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.04856 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3118904 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5406529 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899466 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327471 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293404 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005710 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003504 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002502 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001907 :DIS : CHARGE DISTANCE ( 0.0005710 for atom 1 spin 1) 0.0003106 :BIG check (qbig,qrms,qtot) 0.190D-03 0.242D-03 0.311D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 7.245810845278164E-010 20 :PLANE: INTERSTITIAL TOTAL 55.62223 DISTAN 0.968D-03 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.572D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.223D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 160 :INFO : Bounds 0.111D+00 0.200D+00 0.167D+00 0.111D+00 :DIRM : MEMORY 8/8 RESCALE 2.234 RED 0.292 PRED 0.186 NEXT 0.600 :INFO : DMIXM and Projections 0.111D+00 0.600D+00 :DIRP : |BROYD|= 0.107D-02 |PRATT|= 0.273D-03 ANGLE= 19.5 DEGREES :DIRB : |BROYD|= 0.241D-02 |PRATT|= 0.706D-03 ANGLE= 38.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.111 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3131100 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5404623 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6898979 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326972 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293325 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.75180004 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 2.356 -2.204 -0.833 0.000 partial forces :FOR003: 3.ATOM 29.261 -28.545 -6.432 0.000 partial forces :FOR004: 4.ATOM 27.812 -11.224 -18.842 17.103 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.833 0.000 -2.204 partial forces :FCA003: 3.ATOM -6.432 0.000 -28.545 partial forces :FCA004: 4.ATOM -11.224 -18.842 17.103 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 -0.833014631 0.000000000 -2.204086382 partial forces :FGL003: 3.ATOM -6.432377779 0.000000000 -28.544746595 partial forces :FGL004: 4.ATOM -11.223628716 -18.842052547 17.103429733 partial forces ------- LaTiO3.scf0 -------- --------- :ITE183:183. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23780E+00 :EFG001: EFG = -3.35456 *10**21 V / m**2 V20 TOT/SRF= 2.54393 0.06106 V22 TOT/SRF= -0.19812 -0.01093 V22M TOT/SRF= 1.87352 0.02363 V21 TOT/SRF= -0.06511 0.00304 V21M TOT/SRF= -0.23371 -0.01121 -1.66686 1.87352 -0.06511 -3.35456 0.00000 0.00000 1.87352 -1.27062 -0.23371 0.00000 0.39666 0.00000 -0.06511 -0.23371 2.93748 0.00000 0.00000 2.95789 MAIN DIRECTIONS OF THE EFG 1.0000 0.9043 -0.0444 -0.9016 1.0000 -0.0750 -0.0231 0.1152 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.2 :ETA001: ASYMM. ETA = 0.76351 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25915E+00 :EFG002: EFG = -10.87593 *10**21 V / m**2 V20 TOT/SRF= 1.55505 0.00564 V22 TOT/SRF= -2.60155 -0.00724 V22M TOT/SRF= -9.63302 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49935 -9.63302 0.00000 -10.87593 0.00000 0.00000 -9.63302 1.70374 0.00000 0.00000 9.08032 0.00000 0.00000 0.00000 1.79561 0.00000 0.00000 1.79561 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7658 0.0000 0.7658 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.66980 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71718E+00 :EFG003: EFG = 1.43303 *10**21 V / m**2 V20 TOT/SRF= 1.24104 0.64391 V22 TOT/SRF= -0.15160 0.10624 V22M TOT/SRF= 0.15795 0.06225 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86811 0.15795 0.00000 -0.93544 0.00000 0.00000 0.15795 -0.56492 0.00000 0.00000 -0.49759 0.00000 0.00000 0.00000 1.43303 0.00000 0.00000 1.43303 MAIN DIRECTIONS OF THE EFG 1.0000 0.4263 0.0000 -0.4263 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.1 :ETA003: ASYMM. ETA = 0.30555 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71716E+00 :EFG004: EFG = -1.50695 *10**21 V / m**2 V20 TOT/SRF= 0.51599 0.15842 V22 TOT/SRF= 0.59374 0.29809 V22M TOT/SRF= -0.36391 0.05900 V21 TOT/SRF= 0.91743 0.55379 V21M TOT/SRF= 0.75630 -0.02861 0.29583 -0.36391 0.91743 1.43295 0.00000 0.00000 -0.36391 -0.89165 0.75630 0.00000 0.07400 0.00000 0.91743 0.75630 0.59581 0.00000 0.00000 -1.50695 MAIN DIRECTIONS OF THE EFG 0.7397 1.0000 0.4947 0.2095 -0.8214 1.0000 1.0000 -0.5676 -0.5755 :ANG004: ANGLE WITH OLD X-AXIS = 56.5 :ETA004: ASYMM. ETA = 0.90179 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 11.779971835 -4.087519247 11.048073264 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.450500493 -40.206381154 -30.474578167 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.877407634 -17.114468197 -26.638164743 33.199995310 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730786E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730786E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087960E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087960E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9114574E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9114574E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8139274E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8139274E-03 :DEN : DENSITY INTEGRAL = -29861.89893342 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92215 -0.92215 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31461 -0.31461 :VZERO:v0,v0c,v0x -1.81648 -0.92215 -0.89432 v5,v5c,v5x -1.81648 -0.92215 -0.89432 :VZERY:v0,v0c,v0x -1.23971 -0.31461 -0.92510 v5,v5c,v5x -1.23971 -0.31461 -0.92510 :VZERX:v0,v0c,v0x -1.85415 -0.95675 -0.89740 v5,v5c,v5x -1.85415 -0.95675 -0.89740 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5263 E(BOTTOM)= -3.821 E(TOP)= -3.232 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= -1.7886 E(BOTTOM)= -2.231 E(TOP)= -1.347 1 2 181 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6844 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 184 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3676 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 190 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 99 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6019 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 197 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6032 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 197 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4707062 -3.4703844 -3.4700882 -3.4697833 -1.7500196 :EIG00006: -1.7496927 -1.7452448 -1.7449331 -1.7351798 -1.7350908 :EIG00011: -1.7322281 -1.7304665 -1.7183973 -1.7157683 -1.7156903 :EIG00016: -1.7130420 -1.6524551 -1.6463194 -1.6447771 -1.6417283 :EIG00021: -0.7230687 -0.6788312 -0.6738943 -0.6597873 -0.6569589 :EIG00026: -0.6526561 -0.6376276 -0.6345591 -0.6217748 -0.6179322 :EIG00031: -0.6049069 -0.6032468 -0.4584498 -0.4567983 -0.4538146 :EIG00036: -0.4504980 -0.4390010 -0.4320071 -0.4299598 -0.4275359 :EIG00041: -0.4250465 -0.3977879 -0.3785409 -0.3764230 0.2629080 :EIG00046: 0.2637897 0.2750523 0.2881726 0.3221809 0.3240699 :EIG00051: 0.3265737 0.3514074 0.3531357 0.3568704 0.3613544 :EIG00056: 0.3640776 0.3748509 0.3795696 0.3855583 0.3904257 :EIG00061: 0.3951938 0.3982411 0.4060658 0.4257122 0.4462720 :EIG00066: 0.4505709 0.4537449 0.4667456 0.4717033 0.4742709 :EIG00071: 0.4912119 0.5032102 0.5075461 0.5102051 0.5156808 :EIG00076: 0.5200735 0.5320073 0.5422456 0.5468916 0.5504879 :EIG00081: 0.7716222 0.7749821 0.7806470 0.7972300 0.8552732 :EIG00086: 0.8653085 0.8792455 0.8836358 0.8910547 0.8921313 :EIG00091: 0.8952254 0.8959238 0.9013373 0.9026357 0.9048992 :EIG00096: 0.9107495 0.9125290 0.9153254 0.9176778 0.9204762 :EIG00101: 0.9207016 0.9227299 0.9238862 0.9255746 0.9262402 :EIG00106: 0.9295637 0.9319427 0.9321187 0.9337349 0.9350761 :EIG00111: 0.9355513 0.9367104 0.9380976 0.9409680 0.9417619 :EIG00116: 0.9427352 0.9443362 0.9465840 0.9486334 0.9561316 :EIG00121: 0.9574752 0.9704582 0.9785420 0.9801771 0.9872360 :EIG00126: 0.9971960 0.9981247 1.0031277 1.0152016 1.0242113 :EIG00131: 1.0616823 1.0709339 1.0830930 1.0840231 1.0887809 :EIG00136: 1.0959852 1.1121299 1.1206764 1.1397243 1.1684109 :EIG00141: 1.1742826 1.1853534 1.1872205 1.1897080 1.1982981 :EIG00146: 1.2022105 1.2135120 1.2179256 1.2204101 1.3606718 :EIG00151: 1.4331762 1.4347343 1.4930701 1.5252514 1.5648695 :EIG00156: 1.6580599 1.6632910 1.6923590 1.6977451 1.6988784 :EIG00161: 1.7075309 1.7126338 1.7273433 1.7559811 1.7776177 :EIG00166: 1.7825082 1.7872873 1.7910741 1.8018452 1.8269382 :EIG00171: 1.8410796 1.8626018 1.8736350 1.8865610 1.9159713 :EIG00176: 1.9336734 1.9501432 1.9567287 1.9666582 1.9916543 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.543346 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9457 1.4808 0.0375 1.9806 1.9821 1.9830 0.2445 0.2737 0.4902 0.2885 0.1839 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4391 5.7790 -1.7154 0.0502 -0.5980 0.0056 -0.5886 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: 0.0853 0.3588 0.1667 0.3691 1.4305 0.6201 0.0319 0.3987 QXX QXY QYY QZZ UP TO R :VZZ001: -1.65267 1.92214 -1.29144 2.94411 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691432 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9270 5.2205 0.3681 0.1680 1.7425 1.7390 1.7390 0.0639 0.0804 0.0677 0.0757 0.0804 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6387 4.9429 -0.4496 0.0142 -0.6060 0.0048 -0.6013 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: 0.0457 0.4496 0.2776 0.4552 0.3539 0.4335 0.1632 0.4654 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49432 -9.61224 1.70085 1.79347 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732650 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0050 0.0171 0.0041 1.3395 1.3298 1.3358 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6235 0.0427 -0.8100 0.0065 -1.2710 0.0018 -1.5269 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: 0.0141 0.3960 3.9623 0.4083 0.0106 0.6071 0.0023 0.5785 QXX QXY QYY QZZ UP TO R :VZZ003: -0.57178 0.08722 -0.01979 0.59157 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729298 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0039 0.0158 0.0039 1.3360 1.3361 1.3318 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8224 0.0061 -1.2966 0.0017 -1.5557 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: 0.0142 0.3925 3.9641 0.4096 0.0097 0.5925 0.0021 0.5603 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06209 -0.43400 -0.45272 0.39063 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.069659 :SUM : SUM OF EIGENVALUES = -75.081787793 :XSUM : SUM OF EIGENVALUES = -107.160476891 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24229303353 Phidc= 5.38442979217 Eimp-TrlogGimp= 2.31121927452 Tr(Sigma*G)/2-Phidc= -4.14213675864 = 8.74075189314 sum_i Sigma_oo(i)*n(i)/2= 4.43258195322 *n/2= 4.70639648994 :EORB -1.21776585269 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.639544009 Ry :2S 001: 2S -38.328512120 Ry :2PP001: 2P* -31.796874431 Ry :2P 001: 2P -31.372804344 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 12.064089834 1.900905785 -11.913388297 0.000000000 :1S 002: 1S -2844.608937988 Ry :2S 002: 2S -451.593752723 Ry :2PP002: 2P* -425.808016936 Ry :2P 002: 2P -395.442684575 Ry :3S 002: 3S -95.598035206 Ry :3PP002: 3P* -84.732099864 Ry :3P 002: 3P -78.813583743 Ry :3DD002: 3D* -59.791881453 Ry :3D 002: 3D -58.525710932 Ry :4S 002: 4S -18.303169470 Ry :4PP002: 4P* -14.306325463 Ry :4P 002: 4P -13.048514148 Ry :4DD002: 4D* -6.499995828 Ry :4D 002: 4D -6.281859037 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.749524534 11.691485761 24.059223252 0.000000000 :1S 003: 1S -36.453340560 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.854061469 5.898446163 7.821641408 -16.109186585 :1S 004: 1S -36.456125790 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838154 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.612450 0.000000 8473.913854 8571.526304 :RTO002: 2 491.072085 0.000000 537553.495075 538044.567160 :RTO003: 3 14.975162 0.000000 304.060117 319.035279 :RTO004: 4 14.969212 0.000000 304.061566 319.030778 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3657788 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5433464 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6898138 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326500 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292976 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06340 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3131100 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5404623 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6898979 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326972 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293325 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0026227 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003355 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001007 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001178 :DIS : CHARGE DISTANCE ( 0.0026227 for atom 1 spin 1) 0.0006589 :BIG check (qbig,qrms,qtot) 0.874D-03 0.838D-03 0.659D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 9.396167005707474E-009 20 :PLANE: INTERSTITIAL TOTAL 55.62518 DISTAN 0.349D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.208D-01 % :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.225D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 161 :INFO : Bounds 0.554D-01 0.200D+00 0.739D+00 0.554D-01 :DIRM : MEMORY 8/8 RESCALE 2.247 RED 3.634 PRED 0.600 NEXT 0.135 :INFO : DMIXM and Projections 0.554D-01 0.135D+00 :DIRP : |BROYD|= 0.136D-02 |PRATT|= 0.493D-03 ANGLE= 13.3 DEGREES :DIRB : |BROYD|= 0.252D-02 |PRATT|= 0.128D-02 ANGLE= 25.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3116097 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5407458 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899242 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327292 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293492 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73847458 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 2.352 -2.187 -0.865 0.000 partial forces :FOR003: 3.ATOM 29.228 -28.515 -6.415 0.000 partial forces :FOR004: 4.ATOM 27.784 -11.216 -18.817 17.091 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.865 0.000 -2.187 partial forces :FCA003: 3.ATOM -6.415 0.000 -28.515 partial forces :FCA004: 4.ATOM -11.216 -18.817 17.091 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 -0.865315033 0.000000000 -2.186613462 partial forces :FGL003: 3.ATOM -6.415354915 0.000000000 -28.514895393 partial forces :FGL004: 4.ATOM -11.216022034 -18.816523335 17.090808725 partial forces ------- LaTiO3.scf0 -------- --------- :ITE184:184. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23786E+00 :EFG001: EFG = -3.35727 *10**21 V / m**2 V20 TOT/SRF= 2.54488 0.06110 V22 TOT/SRF= -0.19722 -0.01090 V22M TOT/SRF= 1.87571 0.02369 V21 TOT/SRF= -0.06382 0.00306 V21M TOT/SRF= -0.23563 -0.01125 -1.66651 1.87571 -0.06382 -3.35727 0.00000 0.00000 1.87571 -1.27207 -0.23563 0.00000 0.39811 0.00000 -0.06382 -0.23563 2.93857 0.00000 0.00000 2.95916 MAIN DIRECTIONS OF THE EFG 1.0000 0.9049 -0.0444 -0.9022 1.0000 -0.0753 -0.0236 0.1155 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.2 :ETA001: ASYMM. ETA = 0.76284 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25908E+00 :EFG002: EFG = -10.87477 *10**21 V / m**2 V20 TOT/SRF= 1.55466 0.00564 V22 TOT/SRF= -2.60076 -0.00724 V22M TOT/SRF= -9.63225 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49834 -9.63225 0.00000 -10.87477 0.00000 0.00000 -9.63225 1.70317 0.00000 0.00000 9.07960 0.00000 0.00000 0.00000 1.79517 0.00000 0.00000 1.79517 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7658 0.0000 0.7658 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.66985 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71716E+00 :EFG003: EFG = 1.42873 *10**21 V / m**2 V20 TOT/SRF= 1.23731 0.64373 V22 TOT/SRF= -0.15226 0.10624 V22M TOT/SRF= 0.15799 0.06224 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86663 0.15799 0.00000 -0.93379 0.00000 0.00000 0.15799 -0.56210 0.00000 0.00000 -0.49494 0.00000 0.00000 0.00000 1.42873 0.00000 0.00000 1.42873 MAIN DIRECTIONS OF THE EFG 1.0000 0.4251 0.0000 -0.4251 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.0 :ETA003: ASYMM. ETA = 0.30716 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71712E+00 :EFG004: EFG = -1.50515 *10**21 V / m**2 V20 TOT/SRF= 0.51490 0.15839 V22 TOT/SRF= 0.59183 0.29805 V22M TOT/SRF= -0.36417 0.05899 V21 TOT/SRF= 0.91424 0.55366 V21M TOT/SRF= 0.75675 -0.02863 0.29455 -0.36417 0.91424 1.42890 0.00000 0.00000 -0.36417 -0.88911 0.75675 0.00000 0.07625 0.00000 0.91424 0.75675 0.59456 0.00000 0.00000 -1.50515 MAIN DIRECTIONS OF THE EFG 0.7384 1.0000 0.4949 0.2105 -0.8207 1.0000 1.0000 -0.5657 -0.5759 :ANG004: ANGLE WITH OLD X-AXIS = 56.5 :ETA004: ASYMM. ETA = 0.89868 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 11.329113781 -3.995327850 10.601234571 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.457867247 -40.206519823 -30.486589362 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.819293676 -17.097851744 -26.579584908 33.175243854 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730481E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730481E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087885E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087885E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9118648E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9118648E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8142248E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8142248E-03 :DEN : DENSITY INTEGRAL = -29861.89995444 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92209 -0.92209 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31455 -0.31455 :VZERO:v0,v0c,v0x -1.81640 -0.92209 -0.89431 v5,v5c,v5x -1.81640 -0.92209 -0.89431 :VZERY:v0,v0c,v0x -1.23963 -0.31455 -0.92508 v5,v5c,v5x -1.23963 -0.31455 -0.92508 :VZERX:v0,v0c,v0x -1.85407 -0.95669 -0.89738 v5,v5c,v5x -1.85407 -0.95669 -0.89738 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5261 E(BOTTOM)= -3.821 E(TOP)= -3.232 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= -1.7884 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 176 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6845 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 183 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3676 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 189 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 104 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6019 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 192 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6032 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 188 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4704902 -3.4701683 -3.4698721 -3.4695672 -1.7498277 :EIG00006: -1.7495003 -1.7450502 -1.7447384 -1.7349851 -1.7348962 :EIG00011: -1.7320339 -1.7302693 -1.7181885 -1.7155644 -1.7154779 :EIG00016: -1.7128307 -1.6525227 -1.6463795 -1.6448454 -1.6417965 :EIG00021: -0.7230969 -0.6788453 -0.6739096 -0.6598042 -0.6569695 :EIG00026: -0.6526724 -0.6376511 -0.6345749 -0.6217901 -0.6179347 :EIG00031: -0.6049205 -0.6032468 -0.4585086 -0.4568575 -0.4538749 :EIG00036: -0.4505598 -0.4390672 -0.4320652 -0.4300186 -0.4275935 :EIG00041: -0.4251011 -0.3978398 -0.3785926 -0.3764753 0.2629137 :EIG00046: 0.2637744 0.2750628 0.2882022 0.3222107 0.3241140 :EIG00051: 0.3266074 0.3513931 0.3531202 0.3568579 0.3613398 :EIG00056: 0.3640684 0.3748471 0.3795690 0.3855451 0.3904152 :EIG00061: 0.3951951 0.3982360 0.4060473 0.4257161 0.4462658 :EIG00066: 0.4505894 0.4537330 0.4667268 0.4716944 0.4742494 :EIG00071: 0.4911946 0.5031899 0.5075296 0.5101869 0.5156692 :EIG00076: 0.5200528 0.5319866 0.5422318 0.5468857 0.5504781 :EIG00081: 0.7717252 0.7750886 0.7807540 0.7973472 0.8553655 :EIG00086: 0.8653886 0.8792898 0.8837152 0.8910107 0.8921781 :EIG00091: 0.8952434 0.8959310 0.9012971 0.9026415 0.9048317 :EIG00096: 0.9106907 0.9124877 0.9152568 0.9176048 0.9204067 :EIG00101: 0.9206278 0.9226621 0.9238251 0.9255697 0.9261754 :EIG00106: 0.9295048 0.9318827 0.9320528 0.9337081 0.9350101 :EIG00111: 0.9354916 0.9366810 0.9380286 0.9409165 0.9417078 :EIG00116: 0.9426811 0.9442705 0.9465347 0.9486582 0.9561768 :EIG00121: 0.9574378 0.9704682 0.9786183 0.9802513 0.9873449 :EIG00126: 0.9972400 0.9981058 1.0031402 1.0152812 1.0241668 :EIG00131: 1.0616479 1.0708853 1.0830471 1.0841370 1.0887795 :EIG00136: 1.0959617 1.1121285 1.1206897 1.1397232 1.1683608 :EIG00141: 1.1742253 1.1854572 1.1871906 1.1898186 1.1983463 :EIG00146: 1.2022591 1.2134749 1.2178872 1.2203637 1.3606448 :EIG00151: 1.4331383 1.4347022 1.4930357 1.5252217 1.5648403 :EIG00156: 1.6580263 1.6632519 1.6923449 1.6977359 1.6988645 :EIG00161: 1.7075163 1.7126171 1.7273073 1.7559699 1.7776189 :EIG00166: 1.7824861 1.7872879 1.7910581 1.8018524 1.8269306 :EIG00171: 1.8410794 1.8625865 1.8736178 1.8865449 1.9159635 :EIG00176: 1.9336614 1.9501261 1.9567161 1.9666315 1.9916451 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542562 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9456 1.4801 0.0375 1.9805 1.9821 1.9830 0.2444 0.2736 0.4899 0.2884 0.1838 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4389 5.7788 -1.7152 0.0502 -0.5981 0.0056 -0.5886 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: 0.0853 0.3591 0.1667 0.3691 1.4299 0.6201 0.0319 0.3987 QXX QXY QYY QZZ UP TO R :VZZ001: -1.65119 1.92042 -1.29080 2.94199 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691548 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9270 5.2205 0.3682 0.1680 1.7425 1.7390 1.7390 0.0639 0.0805 0.0677 0.0757 0.0804 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6388 4.9429 -0.4497 0.0142 -0.6060 0.0048 -0.6013 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: 0.0457 0.4496 0.2776 0.4552 0.3539 0.4335 0.1632 0.4654 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49402 -9.61265 1.70011 1.79391 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732641 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0050 0.0171 0.0041 1.3395 1.3297 1.3358 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6234 0.0427 -0.8101 0.0065 -1.2710 0.0018 -1.5268 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: 0.0141 0.3960 3.9623 0.4083 0.0106 0.6072 0.0023 0.5785 QXX QXY QYY QZZ UP TO R :VZZ003: -0.57031 0.08734 -0.01719 0.58750 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729343 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0039 0.0158 0.0039 1.3360 1.3361 1.3318 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8225 0.0061 -1.2966 0.0017 -1.5556 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: 0.0142 0.3925 3.9641 0.4096 0.0097 0.5925 0.0021 0.5604 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06117 -0.43428 -0.45084 0.38966 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.067911 :SUM : SUM OF EIGENVALUES = -75.078925574 :XSUM : SUM OF EIGENVALUES = -107.155978683 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24229303353 Phidc= 5.38442979217 Eimp-TrlogGimp= 2.31121927452 Tr(Sigma*G)/2-Phidc= -4.14213675864 = 8.74075189314 sum_i Sigma_oo(i)*n(i)/2= 4.43258195322 *n/2= 4.70639648994 :EORB -1.21776585269 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.639223914 Ry :2S 001: 2S -38.328200433 Ry :2PP001: 2P* -31.796560645 Ry :2P 001: 2P -31.372490727 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.656200211 1.790093462 -11.517923804 0.000000000 :1S 002: 1S -2844.609016446 Ry :2S 002: 2S -451.593837641 Ry :2PP002: 2P* -425.808100618 Ry :2P 002: 2P -395.442768699 Ry :3S 002: 3S -95.598127694 Ry :3PP002: 3P* -84.732192012 Ry :3P 002: 3P -78.813676120 Ry :3DD002: 3D* -59.791973116 Ry :3D 002: 3D -58.525802698 Ry :4S 002: 4S -18.303257741 Ry :4PP002: 4P* -14.306412960 Ry :4P 002: 4P -13.048600784 Ry :4DD002: 4D* -6.500080486 Ry :4D 002: 4D -6.281943440 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.745971584 11.648886155 24.075930872 0.000000000 :1S 003: 1S -36.453303748 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.809563344 5.884667254 7.783482192 -16.080664460 :1S 004: 1S -36.456123588 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838156 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.610601 0.000000 8473.913631 8571.524232 :RTO002: 2 491.073937 0.000000 537553.495156 538044.569093 :RTO003: 3 14.975201 0.000000 304.060087 319.035287 :RTO004: 4 14.969234 0.000000 304.061547 319.030781 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3660612 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5425617 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899291 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326414 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293434 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06134 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3116097 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5407458 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899242 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327292 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293492 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016216 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002392 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001074 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001099 :DIS : CHARGE DISTANCE ( 0.0016216 for atom 1 spin 1) 0.0004376 :BIG check (qbig,qrms,qtot) 0.541D-03 0.522D-03 0.438D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.393278971473541E-009 20 :PLANE: INTERSTITIAL TOTAL 55.62102 DISTAN 0.238D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.135D-01 % :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.225D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 162 :INFO : Bounds 0.846D-01 0.200D+00 0.490D+00 0.846D-01 :DIRM : MEMORY 8/8 RESCALE 2.250 RED 0.655 PRED 0.135 NEXT 0.204 :INFO : DMIXM and Projections 0.846D-01 0.204D+00 :DIRP : |BROYD|= 0.970D-04 |PRATT|= 0.516D-03 ANGLE= 56.8 DEGREES :DIRB : |BROYD|= 0.282D-03 |PRATT|= 0.128D-02 ANGLE= 56.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3115791 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5407575 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899210 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327265 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293501 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73984031 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 2.388 -2.205 -0.917 0.000 partial forces :FOR003: 3.ATOM 29.268 -28.558 -6.411 0.000 partial forces :FOR004: 4.ATOM 27.771 -11.213 -18.796 17.095 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.917 0.000 -2.205 partial forces :FCA003: 3.ATOM -6.411 0.000 -28.558 partial forces :FCA004: 4.ATOM -11.213 -18.796 17.095 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 -0.916689233 0.000000000 -2.205234388 partial forces :FGL003: 3.ATOM -6.410658490 0.000000000 -28.557633668 partial forces :FGL004: 4.ATOM -11.213184490 -18.796102716 17.094579394 partial forces ------- LaTiO3.scf0 -------- --------- :ITE185:185. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23787E+00 :EFG001: EFG = -3.35874 *10**21 V / m**2 V20 TOT/SRF= 2.54565 0.06112 V22 TOT/SRF= -0.19676 -0.01089 V22M TOT/SRF= 1.87677 0.02372 V21 TOT/SRF= -0.06343 0.00307 V21M TOT/SRF= -0.23632 -0.01127 -1.66649 1.87677 -0.06343 -3.35874 0.00000 0.00000 1.87677 -1.27297 -0.23632 0.00000 0.39864 0.00000 -0.06343 -0.23632 2.93946 0.00000 0.00000 2.96011 MAIN DIRECTIONS OF THE EFG 1.0000 0.9052 -0.0443 -0.9025 1.0000 -0.0755 -0.0238 0.1156 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.2 :ETA001: ASYMM. ETA = 0.76263 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25908E+00 :EFG002: EFG = -10.87475 *10**21 V / m**2 V20 TOT/SRF= 1.55468 0.00565 V22 TOT/SRF= -2.60070 -0.00724 V22M TOT/SRF= -9.63224 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49829 -9.63224 0.00000 -10.87475 0.00000 0.00000 -9.63224 1.70310 0.00000 0.00000 9.07957 0.00000 0.00000 0.00000 1.79519 0.00000 0.00000 1.79519 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7658 0.0000 0.7658 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.66984 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71716E+00 :EFG003: EFG = 1.42856 *10**21 V / m**2 V20 TOT/SRF= 1.23717 0.64372 V22 TOT/SRF= -0.15236 0.10625 V22M TOT/SRF= 0.15800 0.06224 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86664 0.15800 0.00000 -0.93378 0.00000 0.00000 0.15800 -0.56192 0.00000 0.00000 -0.49478 0.00000 0.00000 0.00000 1.42856 0.00000 0.00000 1.42856 MAIN DIRECTIONS OF THE EFG 1.0000 0.4249 0.0000 -0.4249 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.0 :ETA003: ASYMM. ETA = 0.30730 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71712E+00 :EFG004: EFG = -1.50510 *10**21 V / m**2 V20 TOT/SRF= 0.51487 0.15839 V22 TOT/SRF= 0.59180 0.29805 V22M TOT/SRF= -0.36418 0.05899 V21 TOT/SRF= 0.91413 0.55366 V21M TOT/SRF= 0.75676 -0.02863 0.29454 -0.36418 0.91413 1.42876 0.00000 0.00000 -0.36418 -0.88906 0.75676 0.00000 0.07634 0.00000 0.91413 0.75676 0.59452 0.00000 0.00000 -1.50510 MAIN DIRECTIONS OF THE EFG 0.7384 1.0000 0.4949 0.2105 -0.8206 1.0000 1.0000 -0.5656 -0.5759 :ANG004: ANGLE WITH OLD X-AXIS = 56.5 :ETA004: ASYMM. ETA = 0.89856 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 11.249744542 -3.968818261 10.526406503 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.454704691 -40.207331573 -30.480284009 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.812793408 -17.095696801 -26.572640018 33.172940679 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730498E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730498E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087864E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087864E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9119090E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9119090E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8142263E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8142263E-03 :DEN : DENSITY INTEGRAL = -29861.89857157 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92209 -0.92209 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31455 -0.31455 :VZERO:v0,v0c,v0x -1.81640 -0.92209 -0.89431 v5,v5c,v5x -1.81640 -0.92209 -0.89431 :VZERY:v0,v0c,v0x -1.23963 -0.31455 -0.92508 v5,v5c,v5x -1.23963 -0.31455 -0.92508 :VZERX:v0,v0c,v0x -1.85407 -0.95669 -0.89738 v5,v5c,v5x -1.85407 -0.95669 -0.89738 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5261 E(BOTTOM)= -3.821 E(TOP)= -3.232 2 3 182 LOCAL ORBITAL :E1_0001: E( 1)= -1.7883 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 179 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6845 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 181 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3676 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 192 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 105 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6019 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 195 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6032 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 189 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4704811 -3.4701593 -3.4698631 -3.4695582 -1.7498238 :EIG00006: -1.7494963 -1.7450461 -1.7447344 -1.7349787 -1.7348884 :EIG00011: -1.7320282 -1.7302626 -1.7181737 -1.7155513 -1.7154622 :EIG00016: -1.7128158 -1.6525275 -1.6463838 -1.6448503 -1.6418014 :EIG00021: -0.7230979 -0.6788454 -0.6739099 -0.6598045 -0.6569697 :EIG00026: -0.6526727 -0.6376517 -0.6345752 -0.6217904 -0.6179345 :EIG00031: -0.6049204 -0.6032465 -0.4585123 -0.4568610 -0.4538786 :EIG00036: -0.4505636 -0.4390716 -0.4320689 -0.4300224 -0.4275972 :EIG00041: -0.4251045 -0.3978428 -0.3785958 -0.3764786 0.2629146 :EIG00046: 0.2637740 0.2750639 0.2882049 0.3222115 0.3241169 :EIG00051: 0.3266089 0.3513929 0.3531199 0.3568575 0.3613397 :EIG00056: 0.3640685 0.3748476 0.3795697 0.3855455 0.3904151 :EIG00061: 0.3951963 0.3982365 0.4060467 0.4257167 0.4462660 :EIG00066: 0.4505912 0.4537329 0.4667265 0.4716940 0.4742493 :EIG00071: 0.4911942 0.5031895 0.5075292 0.5101865 0.5156691 :EIG00076: 0.5200524 0.5319860 0.5422315 0.5468862 0.5504779 :EIG00081: 0.7717311 0.7750936 0.7807570 0.7973510 0.8553688 :EIG00086: 0.8653917 0.8792919 0.8837179 0.8910070 0.8921780 :EIG00091: 0.8952425 0.8959290 0.9012931 0.9026392 0.9048255 :EIG00096: 0.9106853 0.9124832 0.9152506 0.9175981 0.9204004 :EIG00101: 0.9206211 0.9226558 0.9238193 0.9255678 0.9261691 :EIG00106: 0.9294987 0.9318767 0.9320468 0.9337035 0.9350037 :EIG00111: 0.9354855 0.9366770 0.9380222 0.9409111 0.9417024 :EIG00116: 0.9426756 0.9442642 0.9465295 0.9486585 0.9561778 :EIG00121: 0.9574345 0.9704678 0.9786201 0.9802531 0.9873500 :EIG00126: 0.9972419 0.9981047 1.0031405 1.0152853 1.0241644 :EIG00131: 1.0616463 1.0708829 1.0830447 1.0841437 1.0887796 :EIG00136: 1.0959606 1.1121284 1.1206910 1.1397223 1.1683580 :EIG00141: 1.1742223 1.1854601 1.1871890 1.1898211 1.1983489 :EIG00146: 1.2022623 1.2134732 1.2178852 1.2203613 1.3606437 :EIG00151: 1.4331366 1.4347008 1.4930340 1.5252206 1.5648393 :EIG00156: 1.6580249 1.6632499 1.6923440 1.6977358 1.6988643 :EIG00161: 1.7075159 1.7126165 1.7273054 1.7559692 1.7776192 :EIG00166: 1.7824856 1.7872885 1.7910580 1.8018533 1.8269304 :EIG00171: 1.8410803 1.8625860 1.8736172 1.8865438 1.9159640 :EIG00176: 1.9336617 1.9501262 1.9567166 1.9666309 1.9916451 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542554 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9456 1.4801 0.0375 1.9805 1.9821 1.9830 0.2444 0.2736 0.4899 0.2884 0.1838 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4389 5.7789 -1.7152 0.0502 -0.5981 0.0056 -0.5886 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: 0.0853 0.3591 0.1667 0.3691 1.4298 0.6201 0.0319 0.3987 QXX QXY QYY QZZ UP TO R :VZZ001: -1.65113 1.91998 -1.29048 2.94161 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691642 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2206 0.3682 0.1680 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0804 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6388 4.9430 -0.4497 0.0142 -0.6060 0.0048 -0.6013 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: 0.0457 0.4496 0.2776 0.4552 0.3539 0.4335 0.1632 0.4653 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49389 -9.61265 1.70000 1.79389 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732643 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0050 0.0171 0.0041 1.3395 1.3297 1.3358 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6234 0.0427 -0.8101 0.0065 -1.2710 0.0018 -1.5268 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: 0.0141 0.3960 3.9623 0.4082 0.0106 0.6072 0.0023 0.5785 QXX QXY QYY QZZ UP TO R :VZZ003: -0.57022 0.08734 -0.01706 0.58728 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729342 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0039 0.0158 0.0039 1.3360 1.3361 1.3318 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8225 0.0061 -1.2966 0.0017 -1.5556 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: 0.0142 0.3926 3.9641 0.4096 0.0097 0.5925 0.0021 0.5604 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06115 -0.43432 -0.45076 0.38961 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.067820 :SUM : SUM OF EIGENVALUES = -75.078811443 :XSUM : SUM OF EIGENVALUES = -107.155743285 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24229303353 Phidc= 5.38442979217 Eimp-TrlogGimp= 2.31121927452 Tr(Sigma*G)/2-Phidc= -4.14213675864 = 8.74075189314 sum_i Sigma_oo(i)*n(i)/2= 4.43258195322 *n/2= 4.70639648994 :EORB -1.21776585269 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.639219132 Ry :2S 001: 2S -38.328189882 Ry :2PP001: 2P* -31.796550675 Ry :2P 001: 2P -31.372480722 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.588772654 1.762248577 -11.454000680 0.000000000 :1S 002: 1S -2844.609027345 Ry :2S 002: 2S -451.593849091 Ry :2PP002: 2P* -425.808111959 Ry :2P 002: 2P -395.442780078 Ry :3S 002: 3S -95.598139434 Ry :3PP002: 3P* -84.732203746 Ry :3P 002: 3P -78.813687837 Ry :3DD002: 3D* -59.791984858 Ry :3D 002: 3D -58.525814439 Ry :4S 002: 4S -18.303267474 Ry :4PP002: 4P* -14.306422536 Ry :4P 002: 4P -13.048610167 Ry :4DD002: 4D* -6.500089451 Ry :4D 002: 4D -6.281952339 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.744510293 11.647134053 24.075155226 0.000000000 :1S 003: 1S -36.453305938 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.806497248 5.883667695 7.780560858 -16.078857731 :1S 004: 1S -36.456120984 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838157 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.610799 0.000000 8473.913690 8571.524490 :RTO002: 2 491.082280 0.000000 537553.495444 538044.577725 :RTO003: 3 14.975199 0.000000 304.060088 319.035288 :RTO004: 4 14.969232 0.000000 304.061544 319.030776 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3660609 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5425542 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900240 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326429 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293423 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06168 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3115791 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5407575 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899210 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327265 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293501 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016161 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002644 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001020 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001051 :DIS : CHARGE DISTANCE ( 0.0016161 for atom 1 spin 1) 0.0004385 :BIG check (qbig,qrms,qtot) 0.539D-03 0.521D-03 0.439D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.615183096278614E-009 20 :PLANE: INTERSTITIAL TOTAL 55.62097 DISTAN 0.244D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.134D-01 % :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.225D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 163 :INFO : Bounds 0.850D-01 0.200D+00 0.477D+00 0.850D-01 :DIRM : MEMORY 8/8 RESCALE 2.248 RED 0.995 PRED 0.204 NEXT 0.210 :INFO : DMIXM and Projections 0.850D-01 0.210D+00 :DIRP : |BROYD|= 0.106D-03 |PRATT|= 0.531D-03 ANGLE= 131.6 DEGREES :DIRB : |BROYD|= 0.331D-03 |PRATT|= 0.128D-02 ANGLE= 112.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3116314 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5407460 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899256 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327239 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293483 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73991479 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 2.394 -2.207 -0.928 0.000 partial forces :FOR003: 3.ATOM 29.270 -28.560 -6.405 0.000 partial forces :FOR004: 4.ATOM 27.768 -11.212 -18.792 17.094 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.928 0.000 -2.207 partial forces :FCA003: 3.ATOM -6.405 0.000 -28.560 partial forces :FCA004: 4.ATOM -11.212 -18.792 17.094 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 -0.927594177 0.000000000 -2.206569684 partial forces :FGL003: 3.ATOM -6.405128783 0.000000000 -28.560197520 partial forces :FGL004: 4.ATOM -11.212029106 -18.792079160 17.094082948 partial forces ------- LaTiO3.scf0 -------- --------- :ITE186:186. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23786E+00 :EFG001: EFG = -3.35729 *10**21 V / m**2 V20 TOT/SRF= 2.54484 0.06110 V22 TOT/SRF= -0.19721 -0.01090 V22M TOT/SRF= 1.87575 0.02370 V21 TOT/SRF= -0.06376 0.00306 V21M TOT/SRF= -0.23570 -0.01125 -1.66647 1.87575 -0.06376 -3.35729 0.00000 0.00000 1.87575 -1.27206 -0.23570 0.00000 0.39816 0.00000 -0.06376 -0.23570 2.93853 0.00000 0.00000 2.95912 MAIN DIRECTIONS OF THE EFG 1.0000 0.9049 -0.0443 -0.9022 1.0000 -0.0754 -0.0236 0.1155 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.2 :ETA001: ASYMM. ETA = 0.76281 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25908E+00 :EFG002: EFG = -10.87471 *10**21 V / m**2 V20 TOT/SRF= 1.55469 0.00564 V22 TOT/SRF= -2.60066 -0.00724 V22M TOT/SRF= -9.63220 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49826 -9.63220 0.00000 -10.87471 0.00000 0.00000 -9.63220 1.70305 0.00000 0.00000 9.07950 0.00000 0.00000 0.00000 1.79521 0.00000 0.00000 1.79521 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7658 0.0000 0.7658 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.66984 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71716E+00 :EFG003: EFG = 1.42860 *10**21 V / m**2 V20 TOT/SRF= 1.23720 0.64373 V22 TOT/SRF= -0.15224 0.10624 V22M TOT/SRF= 0.15796 0.06224 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86654 0.15796 0.00000 -0.93368 0.00000 0.00000 0.15796 -0.56206 0.00000 0.00000 -0.49492 0.00000 0.00000 0.00000 1.42860 0.00000 0.00000 1.42860 MAIN DIRECTIONS OF THE EFG 1.0000 0.4251 0.0000 -0.4251 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.0 :ETA003: ASYMM. ETA = 0.30713 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71712E+00 :EFG004: EFG = -1.50512 *10**21 V / m**2 V20 TOT/SRF= 0.51486 0.15839 V22 TOT/SRF= 0.59176 0.29805 V22M TOT/SRF= -0.36420 0.05899 V21 TOT/SRF= 0.91420 0.55366 V21M TOT/SRF= 0.75677 -0.02863 0.29451 -0.36420 0.91420 1.42881 0.00000 0.00000 -0.36420 -0.88901 0.75677 0.00000 0.07631 0.00000 0.91420 0.75677 0.59450 0.00000 0.00000 -1.50512 MAIN DIRECTIONS OF THE EFG 0.7384 1.0000 0.4949 0.2105 -0.8207 1.0000 1.0000 -0.5656 -0.5759 :ANG004: ANGLE WITH OLD X-AXIS = 56.5 :ETA004: ASYMM. ETA = 0.89860 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 11.258296619 -3.962332595 10.537986675 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.457212925 -40.205852135 -30.486386967 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.810847584 -17.096760686 -26.571010011 33.171010799 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730483E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730483E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087889E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087889E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9118800E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9118800E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8142353E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8142353E-03 :DEN : DENSITY INTEGRAL = -29861.89983347 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92209 -0.92209 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31455 -0.31455 :VZERO:v0,v0c,v0x -1.81640 -0.92209 -0.89431 v5,v5c,v5x -1.81640 -0.92209 -0.89431 :VZERY:v0,v0c,v0x -1.23963 -0.31455 -0.92508 v5,v5c,v5x -1.23963 -0.31455 -0.92508 :VZERX:v0,v0c,v0x -1.85407 -0.95669 -0.89738 v5,v5c,v5x -1.85407 -0.95669 -0.89738 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5261 E(BOTTOM)= -3.821 E(TOP)= -3.232 2 3 188 LOCAL ORBITAL :E1_0001: E( 1)= -1.7884 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 178 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6845 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 182 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3676 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 192 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 103 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6019 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 196 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6032 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 194 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4704865 -3.4701646 -3.4698685 -3.4695635 -1.7498243 :EIG00006: -1.7494969 -1.7450467 -1.7447350 -1.7349820 -1.7348931 :EIG00011: -1.7320307 -1.7302661 -1.7181848 -1.7155607 -1.7154742 :EIG00016: -1.7128269 -1.6525225 -1.6463792 -1.6448452 -1.6417963 :EIG00021: -0.7230961 -0.6788456 -0.6739102 -0.6598047 -0.6569712 :EIG00026: -0.6526730 -0.6376502 -0.6345749 -0.6217899 -0.6179365 :EIG00031: -0.6049197 -0.6032485 -0.4585081 -0.4568572 -0.4538747 :EIG00036: -0.4505596 -0.4390667 -0.4320649 -0.4300183 -0.4275935 :EIG00041: -0.4251011 -0.3978395 -0.3785922 -0.3764749 0.2629140 :EIG00046: 0.2637753 0.2750638 0.2882009 0.3222119 0.3241136 :EIG00051: 0.3266084 0.3513934 0.3531207 0.3568587 0.3613404 :EIG00056: 0.3640683 0.3748465 0.3795692 0.3855460 0.3904150 :EIG00061: 0.3951943 0.3982360 0.4060476 0.4257141 0.4462644 :EIG00066: 0.4505875 0.4537317 0.4667261 0.4716918 0.4742494 :EIG00071: 0.4911934 0.5031893 0.5075284 0.5101875 0.5156700 :EIG00076: 0.5200537 0.5319865 0.5422314 0.5468849 0.5504778 :EIG00081: 0.7717273 0.7750907 0.7807561 0.7973494 0.8553669 :EIG00086: 0.8653901 0.8792908 0.8837168 0.8910105 0.8921792 :EIG00091: 0.8952440 0.8959316 0.9012969 0.9026420 0.9048311 :EIG00096: 0.9106903 0.9124875 0.9152560 0.9176040 0.9204061 :EIG00101: 0.9206270 0.9226613 0.9238245 0.9255699 0.9261747 :EIG00106: 0.9295042 0.9318821 0.9320522 0.9337081 0.9350093 :EIG00111: 0.9354909 0.9366808 0.9380279 0.9409159 0.9417072 :EIG00116: 0.9426805 0.9442696 0.9465341 0.9486590 0.9561778 :EIG00121: 0.9574377 0.9704683 0.9786200 0.9802529 0.9873469 :EIG00126: 0.9972412 0.9981064 1.0031412 1.0152824 1.0241670 :EIG00131: 1.0616479 1.0708854 1.0830472 1.0841388 1.0887807 :EIG00136: 1.0959624 1.1121293 1.1206909 1.1397238 1.1683613 :EIG00141: 1.1742257 1.1854594 1.1871915 1.1898209 1.1983474 :EIG00146: 1.2022602 1.2134756 1.2178879 1.2203643 1.3606452 :EIG00151: 1.4331384 1.4347024 1.4930359 1.5252219 1.5648406 :EIG00156: 1.6580262 1.6632527 1.6923449 1.6977363 1.6988646 :EIG00161: 1.7075162 1.7126175 1.7273075 1.7559700 1.7776190 :EIG00166: 1.7824866 1.7872884 1.7910580 1.8018529 1.8269312 :EIG00171: 1.8410802 1.8625864 1.8736176 1.8865447 1.9159641 :EIG00176: 1.9336619 1.9501264 1.9567166 1.9666320 1.9916458 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542675 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9457 1.4801 0.0375 1.9806 1.9821 1.9830 0.2444 0.2736 0.4899 0.2884 0.1838 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4389 5.7790 -1.7152 0.0502 -0.5981 0.0056 -0.5886 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: 0.0853 0.3591 0.1667 0.3691 1.4299 0.6201 0.0319 0.3987 QXX QXY QYY QZZ UP TO R :VZZ001: -1.65127 1.92040 -1.29071 2.94198 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691542 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9270 5.2205 0.3682 0.1680 1.7425 1.7390 1.7390 0.0639 0.0805 0.0677 0.0757 0.0804 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6388 4.9429 -0.4497 0.0142 -0.6060 0.0048 -0.6013 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: 0.0457 0.4496 0.2776 0.4552 0.3539 0.4335 0.1632 0.4654 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49395 -9.61266 1.70018 1.79377 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732633 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0050 0.0171 0.0041 1.3395 1.3297 1.3358 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6909 -0.6234 0.0427 -0.8101 0.0065 -1.2710 0.0018 -1.5268 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: 0.0141 0.3960 3.9623 0.4083 0.0106 0.6072 0.0023 0.5785 QXX QXY QYY QZZ UP TO R :VZZ003: -0.57031 0.08734 -0.01719 0.58750 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729339 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0039 0.0158 0.0039 1.3360 1.3361 1.3318 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8225 0.0061 -1.2966 0.0017 -1.5556 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: 0.0142 0.3925 3.9641 0.4096 0.0097 0.5925 0.0021 0.5604 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06116 -0.43428 -0.45080 0.38964 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.067878 :SUM : SUM OF EIGENVALUES = -75.078846617 :XSUM : SUM OF EIGENVALUES = -107.155875816 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24229303353 Phidc= 5.38442979217 Eimp-TrlogGimp= 2.31121927452 Tr(Sigma*G)/2-Phidc= -4.14213675864 = 8.74075189314 sum_i Sigma_oo(i)*n(i)/2= 4.43258195322 *n/2= 4.70639648994 :EORB -1.21776585269 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.639208979 Ry :2S 001: 2S -38.328192203 Ry :2PP001: 2P* -31.796551640 Ry :2P 001: 2P -31.372481772 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.596712312 1.758583121 -11.462596645 0.000000000 :1S 002: 1S -2844.609020205 Ry :2S 002: 2S -451.593841758 Ry :2PP002: 2P* -425.808104695 Ry :2P 002: 2P -395.442772792 Ry :3S 002: 3S -95.598131706 Ry :3PP002: 3P* -84.732196033 Ry :3P 002: 3P -78.813680118 Ry :3DD002: 3D* -59.791977171 Ry :3D 002: 3D -58.525806747 Ry :4S 002: 4S -18.303260210 Ry :4PP002: 4P* -14.306415312 Ry :4P 002: 4P -13.048602991 Ry :4DD002: 4D* -6.500082405 Ry :4D 002: 4D -6.281945313 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.746330342 11.647737121 24.076885320 0.000000000 :1S 003: 1S -36.453311913 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.807751488 5.885029325 7.781833759 -16.079210467 :1S 004: 1S -36.456121386 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838156 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.610664 0.000000 8473.913550 8571.524214 :RTO002: 2 491.073635 0.000000 537553.495402 538044.569038 :RTO003: 3 14.974997 0.000000 304.060091 319.035088 :RTO004: 4 14.969192 0.000000 304.061545 319.030737 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3660393 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5426753 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899233 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326332 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293389 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06168 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3116314 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5407460 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899256 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327239 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293483 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017361 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002311 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000963 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001030 :DIS : CHARGE DISTANCE ( 0.0017361 for atom 1 spin 1) 0.0004539 :BIG check (qbig,qrms,qtot) 0.579D-03 0.557D-03 0.454D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.735435740982314E-009 20 :PLANE: INTERSTITIAL TOTAL 55.62110 DISTAN 0.247D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.143D-01 % :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.226D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 164 :INFO : Bounds 0.803D-01 0.200D+00 0.571D+00 0.803D-01 :DIRM : MEMORY 8/8 RESCALE 2.258 RED 1.058 PRED 0.210 NEXT 0.175 :INFO : DMIXM and Projections 0.803D-01 0.175D+00 :DIRP : |BROYD|= 0.948D-03 |PRATT|= 0.510D-03 ANGLE= 32.3 DEGREES :DIRB : |BROYD|= 0.286D-02 |PRATT|= 0.129D-02 ANGLE= 48.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3105896 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5409464 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899952 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327047 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293531 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73987077 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 2.390 -2.204 -0.925 0.000 partial forces :FOR003: 3.ATOM 29.269 -28.558 -6.410 0.000 partial forces :FOR004: 4.ATOM 27.764 -11.212 -18.789 17.092 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.925 0.000 -2.204 partial forces :FCA003: 3.ATOM -6.410 0.000 -28.558 partial forces :FCA004: 4.ATOM -11.212 -18.789 17.092 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 -0.924609970 0.000000000 -2.203749474 partial forces :FGL003: 3.ATOM -6.409501647 0.000000000 -28.558115014 partial forces :FGL004: 4.ATOM -11.211731361 -18.789176252 17.091800332 partial forces ------- LaTiO3.scf0 -------- --------- :ITE187:187. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23789E+00 :EFG001: EFG = -3.35586 *10**21 V / m**2 V20 TOT/SRF= 2.54255 0.06105 V22 TOT/SRF= -0.19592 -0.01088 V22M TOT/SRF= 1.87570 0.02371 V21 TOT/SRF= -0.06252 0.00308 V21M TOT/SRF= -0.23717 -0.01128 -1.66386 1.87570 -0.06252 -3.35586 0.00000 0.00000 1.87570 -1.27202 -0.23717 0.00000 0.39924 0.00000 -0.06252 -0.23717 2.93589 0.00000 0.00000 2.95661 MAIN DIRECTIONS OF THE EFG 1.0000 0.9057 -0.0443 -0.9029 1.0000 -0.0757 -0.0241 0.1158 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.2 :ETA001: ASYMM. ETA = 0.76206 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25905E+00 :EFG002: EFG = -10.87376 *10**21 V / m**2 V20 TOT/SRF= 1.55499 0.00564 V22 TOT/SRF= -2.59932 -0.00724 V22M TOT/SRF= -9.63140 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49709 -9.63140 0.00000 -10.87376 0.00000 0.00000 -9.63140 1.70154 0.00000 0.00000 9.07821 0.00000 0.00000 0.00000 1.79555 0.00000 0.00000 1.79555 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7659 0.0000 0.7659 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.66975 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71713E+00 :EFG003: EFG = 1.42532 *10**21 V / m**2 V20 TOT/SRF= 1.23436 0.64362 V22 TOT/SRF= -0.15192 0.10624 V22M TOT/SRF= 0.15782 0.06224 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86458 0.15782 0.00000 -0.93172 0.00000 0.00000 0.15782 -0.56074 0.00000 0.00000 -0.49360 0.00000 0.00000 0.00000 1.42532 0.00000 0.00000 1.42532 MAIN DIRECTIONS OF THE EFG 1.0000 0.4254 0.0000 -0.4254 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.0 :ETA003: ASYMM. ETA = 0.30739 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71709E+00 :EFG004: EFG = -1.50349 *10**21 V / m**2 V20 TOT/SRF= 0.51392 0.15840 V22 TOT/SRF= 0.59039 0.29800 V22M TOT/SRF= -0.36424 0.05899 V21 TOT/SRF= 0.91173 0.55359 V21M TOT/SRF= 0.75689 -0.02863 0.29368 -0.36424 0.91173 1.42563 0.00000 0.00000 -0.36424 -0.88710 0.75689 0.00000 0.07785 0.00000 0.91173 0.75689 0.59342 0.00000 0.00000 -1.50349 MAIN DIRECTIONS OF THE EFG 0.7375 1.0000 0.4950 0.2111 -0.8201 1.0000 1.0000 -0.5644 -0.5762 :ANG004: ANGLE WITH OLD X-AXIS = 56.5 :ETA004: ASYMM. ETA = 0.89643 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.767417102 -3.737760782 10.097842115 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.458314363 -40.191393695 -30.507267351 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.740855680 -17.080485276 -26.501654152 33.138274371 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730283E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730283E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5088036E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5088036E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9122221E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9122221E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8144781E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8144781E-03 :DEN : DENSITY INTEGRAL = -29861.91606711 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92205 -0.92205 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31450 -0.31450 :VZERO:v0,v0c,v0x -1.81634 -0.92205 -0.89429 v5,v5c,v5x -1.81634 -0.92205 -0.89429 :VZERY:v0,v0c,v0x -1.23956 -0.31450 -0.92506 v5,v5c,v5x -1.23956 -0.31450 -0.92506 :VZERX:v0,v0c,v0x -1.85400 -0.95664 -0.89737 v5,v5c,v5x -1.85400 -0.95664 -0.89737 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5259 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 182 LOCAL ORBITAL :E1_0001: E( 1)= -1.7882 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 177 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6845 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 185 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3676 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 191 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 103 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6019 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 195 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6032 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 194 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4702957 -3.4699738 -3.4696776 -3.4693726 -1.7496414 :EIG00006: -1.7493135 -1.7448614 -1.7445496 -1.7348103 -1.7347218 :EIG00011: -1.7318594 -1.7300919 -1.7180159 -1.7153947 -1.7153019 :EIG00016: -1.7126558 -1.6525412 -1.6463923 -1.6448639 -1.6418149 :EIG00021: -0.7231115 -0.6788639 -0.6739301 -0.6598240 -0.6569971 :EIG00026: -0.6526932 -0.6376648 -0.6345926 -0.6218043 -0.6179595 :EIG00031: -0.6049317 -0.6032702 -0.4585279 -0.4568789 -0.4538964 :EIG00036: -0.4505819 -0.4390876 -0.4320853 -0.4300383 -0.4276150 :EIG00041: -0.4251233 -0.3978598 -0.3786109 -0.3764935 0.2629116 :EIG00046: 0.2637670 0.2750712 0.2882023 0.3222358 0.3241329 :EIG00051: 0.3266320 0.3513810 0.3531092 0.3568521 0.3613285 :EIG00056: 0.3640575 0.3748344 0.3795651 0.3855389 0.3904008 :EIG00061: 0.3951814 0.3982246 0.4060336 0.4256949 0.4462427 :EIG00066: 0.4505746 0.4537069 0.4667012 0.4716593 0.4742277 :EIG00071: 0.4911653 0.5031643 0.5075021 0.5101734 0.5156606 :EIG00076: 0.5200398 0.5319648 0.5422113 0.5468657 0.5504609 :EIG00081: 0.7718179 0.7751872 0.7808542 0.7974544 0.8554537 :EIG00086: 0.8654669 0.8793383 0.8838005 0.8910039 0.8922411 :EIG00091: 0.8952871 0.8959688 0.9012980 0.9026740 0.9048185 :EIG00096: 0.9106814 0.9124935 0.9152420 0.9175893 0.9203920 :EIG00101: 0.9206117 0.9226489 0.9238168 0.9255993 0.9261661 :EIG00106: 0.9294990 0.9318754 0.9320410 0.9337249 0.9349994 :EIG00111: 0.9354856 0.9366963 0.9380164 0.9409130 0.9417024 :EIG00116: 0.9426777 0.9442589 0.9465337 0.9487056 0.9562330 :EIG00121: 0.9574367 0.9704947 0.9786939 0.9803287 0.9874453 :EIG00126: 0.9972880 0.9981123 1.0031669 1.0153556 1.0241493 :EIG00131: 1.0616289 1.0708611 1.0830260 1.0842359 1.0888004 :EIG00136: 1.0959601 1.1121415 1.1207168 1.1397383 1.1683426 :EIG00141: 1.1742021 1.1855533 1.1871861 1.1899219 1.1983930 :EIG00146: 1.2023087 1.2134649 1.2178762 1.2203475 1.3606315 :EIG00151: 1.4331165 1.4346842 1.4930173 1.5252039 1.5648241 :EIG00156: 1.6580050 1.6632352 1.6923378 1.6977337 1.6988564 :EIG00161: 1.7075054 1.7126107 1.7272906 1.7559624 1.7776174 :EIG00166: 1.7824762 1.7872927 1.7910450 1.8018608 1.8269339 :EIG00171: 1.8410838 1.8625769 1.8736064 1.8865367 1.9159629 :EIG00176: 1.9336584 1.9501135 1.9567108 1.9666158 1.9916445 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542061 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9457 1.4795 0.0375 1.9805 1.9821 1.9830 0.2442 0.2735 0.4897 0.2883 0.1837 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4387 5.7789 -1.7151 0.0502 -0.5981 0.0056 -0.5887 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: 0.0853 0.3591 0.1667 0.3691 1.4293 0.6201 0.0319 0.3987 QXX QXY QYY QZZ UP TO R :VZZ001: -1.65100 1.91939 -1.28977 2.94077 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691597 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1680 1.7425 1.7390 1.7390 0.0639 0.0805 0.0677 0.0757 0.0804 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6388 4.9429 -0.4497 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4496 0.2776 0.4551 0.3539 0.4335 0.1632 0.4654 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49370 -9.61288 1.70058 1.79312 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732774 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0051 0.0171 0.0041 1.3395 1.3297 1.3359 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6235 0.0427 -0.8101 0.0065 -1.2710 0.0018 -1.5267 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: 0.0141 0.3960 3.9624 0.4082 0.0106 0.6072 0.0023 0.5785 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56934 0.08746 -0.01544 0.58478 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729384 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3361 1.3361 1.3319 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8225 0.0061 -1.2966 0.0017 -1.5555 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: 0.0142 0.3926 3.9642 0.4096 0.0097 0.5925 0.0021 0.5604 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06036 -0.43444 -0.44928 0.38892 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.066333 :SUM : SUM OF EIGENVALUES = -75.075936880 :XSUM : SUM OF EIGENVALUES = -107.152022675 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24229303353 Phidc= 5.38442979217 Eimp-TrlogGimp= 2.31121927452 Tr(Sigma*G)/2-Phidc= -4.14213675864 = 8.74075189314 sum_i Sigma_oo(i)*n(i)/2= 4.43258195322 *n/2= 4.70639648994 :EORB -1.21776585269 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638765372 Ry :2S 001: 2S -38.327867638 Ry :2PP001: 2P* -31.796212791 Ry :2P 001: 2P -31.372143870 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.174696984 1.540253660 -11.068038279 0.000000000 :1S 002: 1S -2844.609015157 Ry :2S 002: 2S -451.593843567 Ry :2PP002: 2P* -425.808105388 Ry :2P 002: 2P -395.442773910 Ry :3S 002: 3S -95.598141642 Ry :3PP002: 3P* -84.732205553 Ry :3P 002: 3P -78.813690039 Ry :3DD002: 3D* -59.791986097 Ry :3D 002: 3D -58.525815814 Ry :4S 002: 4S -18.303275076 Ry :4PP002: 4P* -14.306429917 Ry :4P 002: 4P -13.048617401 Ry :4DD002: 4D* -6.500096430 Ry :4D 002: 4D -6.281959296 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.743651581 11.612444356 24.090953405 0.000000000 :1S 003: 1S -36.453363552 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.777990835 5.878877490 7.756433542 -16.058937635 :1S 004: 1S -36.456125822 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838155 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.608867 0.000000 8473.912076 8571.520942 :RTO002: 2 491.086037 0.000000 537553.494003 538044.580040 :RTO003: 3 14.975395 0.000000 304.060123 319.035517 :RTO004: 4 14.969050 0.000000 304.061539 319.030589 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3659874 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5420609 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899784 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327741 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293837 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06031 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3105896 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5409464 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899952 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327047 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293531 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009516 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001580 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001660 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001088 :DIS : CHARGE DISTANCE ( 0.0009516 for atom 1 spin 1) 0.0002986 :BIG check (qbig,qrms,qtot) 0.317D-03 0.313D-03 0.299D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.536955589019295E-009 20 :PLANE: INTERSTITIAL TOTAL 55.61875 DISTAN 0.181D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.907D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.225D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 165 :INFO : Bounds 0.124D+00 0.200D+00 0.528D+00 0.124D+00 :DIRM : MEMORY 8/8 RESCALE 2.247 RED 0.651 PRED 0.175 NEXT 0.190 :INFO : DMIXM and Projections 0.124D+00 0.190D+00 :DIRP : |BROYD|= 0.465D-03 |PRATT|= 0.571D-03 ANGLE= 155.4 DEGREES :DIRB : |BROYD|= 0.107D-02 |PRATT|= 0.128D-02 ANGLE= 129.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.124 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3110953 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5408623 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900042 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326760 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293419 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74111481 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 2.402 -2.198 -0.970 0.000 partial forces :FOR003: 3.ATOM 29.290 -28.579 -6.416 0.000 partial forces :FOR004: 4.ATOM 27.723 -11.202 -18.745 17.079 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.970 0.000 -2.198 partial forces :FCA003: 3.ATOM -6.416 0.000 -28.579 partial forces :FCA004: 4.ATOM -11.202 -18.745 17.079 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 -0.970196164 0.000000000 -2.197507122 partial forces :FGL003: 3.ATOM -6.416313946 0.000000000 -28.578949339 partial forces :FGL004: 4.ATOM -11.201607786 -18.745220610 17.079336736 partial forces ------- LaTiO3.scf0 -------- --------- :ITE188:188. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23787E+00 :EFG001: EFG = -3.35522 *10**21 V / m**2 V20 TOT/SRF= 2.54235 0.06104 V22 TOT/SRF= -0.19697 -0.01090 V22M TOT/SRF= 1.87509 0.02370 V21 TOT/SRF= -0.06261 0.00307 V21M TOT/SRF= -0.23651 -0.01127 -1.66480 1.87509 -0.06261 -3.35522 0.00000 0.00000 1.87509 -1.27085 -0.23651 0.00000 0.39893 0.00000 -0.06261 -0.23651 2.93565 0.00000 0.00000 2.95629 MAIN DIRECTIONS OF THE EFG 1.0000 0.9051 -0.0442 -0.9023 1.0000 -0.0756 -0.0240 0.1156 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.2 :ETA001: ASYMM. ETA = 0.76220 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25907E+00 :EFG002: EFG = -10.87351 *10**21 V / m**2 V20 TOT/SRF= 1.55535 0.00563 V22 TOT/SRF= -2.59904 -0.00724 V22M TOT/SRF= -9.63100 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49702 -9.63100 0.00000 -10.87351 0.00000 0.00000 -9.63100 1.70106 0.00000 0.00000 9.07755 0.00000 0.00000 0.00000 1.79596 0.00000 0.00000 1.79596 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7659 0.0000 0.7659 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.66966 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71713E+00 :EFG003: EFG = 1.42512 *10**21 V / m**2 V20 TOT/SRF= 1.23419 0.64366 V22 TOT/SRF= -0.15161 0.10624 V22M TOT/SRF= 0.15768 0.06223 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86417 0.15768 0.00000 -0.93130 0.00000 0.00000 0.15768 -0.56095 0.00000 0.00000 -0.49381 0.00000 0.00000 0.00000 1.42512 0.00000 0.00000 1.42512 MAIN DIRECTIONS OF THE EFG 1.0000 0.4258 0.0000 -0.4258 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.1 :ETA003: ASYMM. ETA = 0.30698 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71711E+00 :EFG004: EFG = -1.50344 *10**21 V / m**2 V20 TOT/SRF= 0.51390 0.15840 V22 TOT/SRF= 0.59029 0.29801 V22M TOT/SRF= -0.36425 0.05899 V21 TOT/SRF= 0.91181 0.55362 V21M TOT/SRF= 0.75684 -0.02863 0.29359 -0.36425 0.91181 1.42565 0.00000 0.00000 -0.36425 -0.88699 0.75684 0.00000 0.07778 0.00000 0.91181 0.75684 0.59340 0.00000 0.00000 -1.50344 MAIN DIRECTIONS OF THE EFG 0.7375 1.0000 0.4951 0.2111 -0.8203 1.0000 1.0000 -0.5644 -0.5762 :ANG004: ANGLE WITH OLD X-AXIS = 56.5 :ETA004: ASYMM. ETA = 0.89653 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.715999843 -3.773849894 10.029491992 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.444457563 -40.149142579 -30.539968058 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.685526542 -17.063212444 -26.450159570 33.111979331 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730344E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730344E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5088101E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5088101E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9122488E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9122488E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8145305E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8145305E-03 :DEN : DENSITY INTEGRAL = -29861.91907747 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92207 -0.92207 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31451 -0.31451 :VZERO:v0,v0c,v0x -1.81636 -0.92207 -0.89429 v5,v5c,v5x -1.81636 -0.92207 -0.89429 :VZERY:v0,v0c,v0x -1.23958 -0.31451 -0.92507 v5,v5c,v5x -1.23958 -0.31451 -0.92507 :VZERX:v0,v0c,v0x -1.85402 -0.95665 -0.89737 v5,v5c,v5x -1.85402 -0.95665 -0.89737 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5259 E(BOTTOM)= -3.821 E(TOP)= -3.231 2 3 184 LOCAL ORBITAL :E1_0001: E( 1)= -1.7882 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 174 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6845 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 185 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3676 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 195 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 103 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6019 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 196 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6032 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 190 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4703349 -3.4700130 -3.4697169 -3.4694119 -1.7496753 :EIG00006: -1.7493475 -1.7448959 -1.7445840 -1.7348461 -1.7347586 :EIG00011: -1.7318942 -1.7301283 -1.7180536 -1.7154304 -1.7153412 :EIG00016: -1.7126939 -1.6525183 -1.6463710 -1.6448408 -1.6417918 :EIG00021: -0.7230996 -0.6788600 -0.6739268 -0.6598198 -0.6569986 :EIG00026: -0.6526893 -0.6376543 -0.6345871 -0.6217983 -0.6179635 :EIG00031: -0.6049246 -0.6032745 -0.4585067 -0.4568591 -0.4538762 :EIG00036: -0.4505614 -0.4390642 -0.4320655 -0.4300178 -0.4275963 :EIG00041: -0.4251059 -0.3978420 -0.3785926 -0.3764748 0.2629122 :EIG00046: 0.2637753 0.2750730 0.2881915 0.3222344 0.3241216 :EIG00051: 0.3266284 0.3513869 0.3531160 0.3568595 0.3613358 :EIG00056: 0.3640608 0.3748345 0.3795670 0.3855465 0.3904038 :EIG00061: 0.3951797 0.3982277 0.4060407 0.4256883 0.4462407 :EIG00066: 0.4505648 0.4537071 0.4667051 0.4716542 0.4742342 :EIG00071: 0.4911668 0.5031686 0.5075039 0.5101819 0.5156681 :EIG00076: 0.5200496 0.5319711 0.5422154 0.5468661 0.5504640 :EIG00081: 0.7718005 0.7751682 0.7808371 0.7974343 0.8554370 :EIG00086: 0.8654545 0.8793333 0.8837877 0.8910184 0.8922368 :EIG00091: 0.8952887 0.8959735 0.9013123 0.9026783 0.9048390 :EIG00096: 0.9106999 0.9125083 0.9152621 0.9176106 0.9204132 :EIG00101: 0.9206338 0.9226691 0.9238358 0.9256051 0.9261857 :EIG00106: 0.9295174 0.9318941 0.9320613 0.9337367 0.9350193 :EIG00111: 0.9355041 0.9367079 0.9380371 0.9409295 0.9417193 :EIG00116: 0.9426948 0.9442783 0.9465494 0.9487059 0.9562290 :EIG00121: 0.9574502 0.9704963 0.9786843 0.9803179 0.9874266 :EIG00126: 0.9972843 0.9981213 1.0031696 1.0153413 1.0241643 :EIG00131: 1.0616401 1.0708760 1.0830410 1.0842144 1.0888080 :EIG00136: 1.0959711 1.1121473 1.1207204 1.1397438 1.1683604 :EIG00141: 1.1742212 1.1855383 1.1871991 1.1899051 1.1983879 :EIG00146: 1.2023010 1.2134796 1.2178914 1.2203642 1.3606423 :EIG00151: 1.4331287 1.4346955 1.4930288 1.5252138 1.5648346 :EIG00156: 1.6580151 1.6632508 1.6923438 1.6977389 1.6988620 :EIG00161: 1.7075101 1.7126181 1.7273025 1.7559669 1.7776189 :EIG00166: 1.7824848 1.7872955 1.7910503 1.8018615 1.8269394 :EIG00171: 1.8410877 1.8625817 1.8736115 1.8865419 1.9159686 :EIG00176: 1.9336652 1.9501191 1.9567171 1.9666252 1.9916509 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542128 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9456 1.4796 0.0375 1.9805 1.9821 1.9830 0.2443 0.2736 0.4898 0.2883 0.1837 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4387 5.7789 -1.7151 0.0502 -0.5981 0.0056 -0.5886 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: 0.0853 0.3592 0.1667 0.3690 1.4294 0.6201 0.0319 0.3987 QXX QXY QYY QZZ UP TO R :VZZ001: -1.65116 1.91975 -1.28980 2.94096 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691491 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3681 0.1680 1.7425 1.7390 1.7390 0.0639 0.0805 0.0677 0.0757 0.0804 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6388 4.9429 -0.4497 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4496 0.2776 0.4552 0.3539 0.4335 0.1632 0.4655 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49342 -9.61287 1.70097 1.79245 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732794 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0051 0.0171 0.0041 1.3395 1.3298 1.3359 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6235 0.0427 -0.8101 0.0065 -1.2710 0.0018 -1.5267 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: 0.0141 0.3962 3.9624 0.4083 0.0106 0.6072 0.0023 0.5785 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56975 0.08744 -0.01614 0.58589 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729370 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3361 1.3361 1.3319 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8225 0.0061 -1.2966 0.0017 -1.5555 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: 0.0142 0.3924 3.9642 0.4095 0.0097 0.5925 0.0021 0.5603 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06056 -0.43436 -0.44967 0.38911 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.066630 :SUM : SUM OF EIGENVALUES = -75.076047476 :XSUM : SUM OF EIGENVALUES = -107.152329427 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24229303353 Phidc= 5.38442979217 Eimp-TrlogGimp= 2.31121927452 Tr(Sigma*G)/2-Phidc= -4.14213675864 = 8.74075189314 sum_i Sigma_oo(i)*n(i)/2= 4.43258195322 *n/2= 4.70639648994 :EORB -1.21776585269 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638746604 Ry :2S 001: 2S -38.327899234 Ry :2PP001: 2P* -31.796238905 Ry :2P 001: 2P -31.372170338 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.122236998 1.571104366 -11.010712370 0.000000000 :1S 002: 1S -2844.608986993 Ry :2S 002: 2S -451.593819041 Ry :2PP002: 2P* -425.808080289 Ry :2P 002: 2P -395.442749031 Ry :3S 002: 3S -95.598120815 Ry :3PP002: 3P* -84.732184553 Ry :3P 002: 3P -78.813669181 Ry :3DD002: 3D* -59.791964866 Ry :3D 002: 3D -58.525794638 Ry :4S 002: 4S -18.303254165 Ry :4PP002: 4P* -14.306408781 Ry :4P 002: 4P -13.048596030 Ry :4DD002: 4D* -6.500074590 Ry :4D 002: 4D -6.281937385 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.750511113 11.600377392 24.104379045 0.000000000 :1S 003: 1S -36.453389897 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.768895929 5.881016454 7.750494648 -16.050387303 :1S 004: 1S -36.456114575 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838156 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.609136 0.000000 8473.911482 8571.520618 :RTO002: 2 491.079445 0.000000 537553.493585 538044.573030 :RTO003: 3 14.975213 0.000000 304.060132 319.035345 :RTO004: 4 14.969034 0.000000 304.061530 319.030563 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3658632 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5421280 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6898728 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327936 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293702 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3110953 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5408623 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900042 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326760 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293419 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011265 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001401 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002029 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000911 :DIS : CHARGE DISTANCE ( 0.0011265 for atom 1 spin 1) 0.0003304 :BIG check (qbig,qrms,qtot) 0.376D-03 0.367D-03 0.330D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.887404038900943E-009 20 :PLANE: INTERSTITIAL TOTAL 55.62022 DISTAN 0.193D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.101D-01 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.224D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 166 :INFO : Bounds 0.112D+00 0.200D+00 0.826D+00 0.112D+00 :DIRM : MEMORY 8/8 RESCALE 2.244 RED 1.104 PRED 0.190 NEXT 0.121 :INFO : DMIXM and Projections 0.112D+00 0.121D+00 :DIRP : |BROYD|= 0.151D-02 |PRATT|= 0.551D-03 ANGLE= 145.5 DEGREES :DIRB : |BROYD|= 0.323D-02 |PRATT|= 0.128D-02 ANGLE= 128.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.112 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3130111 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5405507 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899574 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326191 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293100 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74091134 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 2.411 -2.203 -0.981 0.000 partial forces :FOR003: 3.ATOM 29.265 -28.549 -6.436 0.000 partial forces :FOR004: 4.ATOM 27.673 -11.182 -18.700 17.062 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.981 0.000 -2.203 partial forces :FCA003: 3.ATOM -6.436 0.000 -28.549 partial forces :FCA004: 4.ATOM -11.182 -18.700 17.062 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 -0.981220378 0.000000000 -2.202745528 partial forces :FGL003: 3.ATOM -6.435589013 0.000000000 -28.548765187 partial forces :FGL004: 4.ATOM -11.182195990 -18.699664922 17.061592028 partial forces ------- LaTiO3.scf0 -------- --------- :ITE189:189. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23785E+00 :EFG001: EFG = -3.35784 *10**21 V / m**2 V20 TOT/SRF= 2.54587 0.06110 V22 TOT/SRF= -0.20128 -0.01099 V22M TOT/SRF= 1.87532 0.02372 V21 TOT/SRF= -0.06341 0.00306 V21M TOT/SRF= -0.23407 -0.01123 -1.67114 1.87532 -0.06341 -3.35784 0.00000 0.00000 1.87532 -1.26857 -0.23407 0.00000 0.39781 0.00000 -0.06341 -0.23407 2.93971 0.00000 0.00000 2.96003 MAIN DIRECTIONS OF THE EFG 1.0000 0.9029 -0.0440 -0.9002 1.0000 -0.0749 -0.0234 0.1146 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.1 :ETA001: ASYMM. ETA = 0.76305 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25913E+00 :EFG002: EFG = -10.87281 *10**21 V / m**2 V20 TOT/SRF= 1.55529 0.00561 V22 TOT/SRF= -2.59949 -0.00723 V22M TOT/SRF= -9.63019 -0.03060 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49744 -9.63019 0.00000 -10.87281 0.00000 0.00000 -9.63019 1.70155 0.00000 0.00000 9.07692 0.00000 0.00000 0.00000 1.79590 0.00000 0.00000 1.79590 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7659 0.0000 0.7659 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.66965 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71715E+00 :EFG003: EFG = 1.42455 *10**21 V / m**2 V20 TOT/SRF= 1.23369 0.64376 V22 TOT/SRF= -0.15238 0.10626 V22M TOT/SRF= 0.15748 0.06222 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86465 0.15748 0.00000 -0.93141 0.00000 0.00000 0.15748 -0.55989 0.00000 0.00000 -0.49314 0.00000 0.00000 0.00000 1.42455 0.00000 0.00000 1.42455 MAIN DIRECTIONS OF THE EFG 1.0000 0.4239 0.0000 -0.4239 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.0 :ETA003: ASYMM. ETA = 0.30765 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71715E+00 :EFG004: EFG = -1.50408 *10**21 V / m**2 V20 TOT/SRF= 0.51411 0.15837 V22 TOT/SRF= 0.58976 0.29805 V22M TOT/SRF= -0.36477 0.05897 V21 TOT/SRF= 0.91254 0.55372 V21M TOT/SRF= 0.75720 -0.02865 0.29294 -0.36477 0.91254 1.42627 0.00000 0.00000 -0.36477 -0.88658 0.75720 0.00000 0.07781 0.00000 0.91254 0.75720 0.59364 0.00000 0.00000 -1.50408 MAIN DIRECTIONS OF THE EFG 0.7372 1.0000 0.4958 0.2111 -0.8210 1.0000 1.0000 -0.5639 -0.5766 :ANG004: ANGLE WITH OLD X-AXIS = 56.6 :ETA004: ASYMM. ETA = 0.89653 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.945675439 -3.984208924 10.194797206 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.396747973 -40.019844848 -30.630772510 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.571126596 -17.020940323 -26.349590937 33.056228266 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730510E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730510E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087934E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087934E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9122574E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9122574E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8146502E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8146502E-03 :DEN : DENSITY INTEGRAL = -29861.90334219 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92213 -0.92213 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31457 -0.31457 :VZERO:v0,v0c,v0x -1.81645 -0.92213 -0.89432 v5,v5c,v5x -1.81645 -0.92213 -0.89432 :VZERY:v0,v0c,v0x -1.23967 -0.31457 -0.92510 v5,v5c,v5x -1.23967 -0.31457 -0.92510 :VZERX:v0,v0c,v0x -1.85413 -0.95674 -0.89739 v5,v5c,v5x -1.85413 -0.95674 -0.89739 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5262 E(BOTTOM)= -3.821 E(TOP)= -3.232 2 3 185 LOCAL ORBITAL :E1_0001: E( 1)= -1.7884 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 180 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6844 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 185 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3676 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 188 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 101 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6019 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 194 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6032 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 195 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4705614 -3.4702396 -3.4699435 -3.4696385 -1.7498919 :EIG00006: -1.7495647 -1.7451158 -1.7448039 -1.7350528 -1.7349673 :EIG00011: -1.7320979 -1.7303380 -1.7182494 -1.7156199 -1.7155434 :EIG00016: -1.7128921 -1.6524767 -1.6463367 -1.6447989 -1.6417502 :EIG00021: -0.7230633 -0.6788379 -0.6739072 -0.6597984 -0.6569856 :EIG00026: -0.6526676 -0.6376201 -0.6345609 -0.6217744 -0.6179566 :EIG00031: -0.6048974 -0.6032674 -0.4584610 -0.4568162 -0.4538334 :EIG00036: -0.4505177 -0.4390162 -0.4320244 -0.4299752 -0.4275572 :EIG00041: -0.4250676 -0.3978015 -0.3785529 -0.3764343 0.2629195 :EIG00046: 0.2638003 0.2750769 0.2881705 0.3222201 0.3240889 :EIG00051: 0.3266102 0.3514084 0.3531388 0.3568806 0.3613627 :EIG00056: 0.3640747 0.3748418 0.3795747 0.3855685 0.3904202 :EIG00061: 0.3951870 0.3982454 0.4060651 0.4256856 0.4462504 :EIG00066: 0.4505563 0.4537248 0.4667310 0.4716639 0.4742641 :EIG00071: 0.4911884 0.5031945 0.5075250 0.5102124 0.5156959 :EIG00076: 0.5200831 0.5320011 0.5422413 0.5468829 0.5504847 :EIG00081: 0.7716971 0.7750535 0.7807271 0.7973122 0.8553298 :EIG00086: 0.8653670 0.8792808 0.8836881 0.8910341 0.8921678 :EIG00091: 0.8952425 0.8959373 0.9013197 0.9026477 0.9048634 :EIG00096: 0.9107195 0.9125101 0.9152867 0.9176368 0.9204406 :EIG00101: 0.9206619 0.9226923 0.9238535 0.9255743 0.9262045 :EIG00106: 0.9295317 0.9319098 0.9320849 0.9337254 0.9350388 :EIG00111: 0.9355184 0.9366955 0.9380601 0.9409404 0.9417325 :EIG00116: 0.9427060 0.9442981 0.9465560 0.9486580 0.9561694 :EIG00121: 0.9574614 0.9704667 0.9786028 0.9802355 0.9873109 :EIG00126: 0.9972356 0.9981268 1.0031501 1.0152518 1.0241978 :EIG00131: 1.0616706 1.0709143 1.0830770 1.0840970 1.0888003 :EIG00136: 1.0959876 1.1121438 1.1207032 1.1397350 1.1683996 :EIG00141: 1.1742661 1.1854361 1.1872224 1.1897949 1.1983383 :EIG00146: 1.2022471 1.2135089 1.2179229 1.2204006 1.3606706 :EIG00151: 1.4331649 1.4347272 1.4930607 1.5252431 1.5648640 :EIG00156: 1.6580447 1.6632914 1.6923570 1.6977483 1.6988761 :EIG00161: 1.7075241 1.7126345 1.7273319 1.7559792 1.7776232 :EIG00166: 1.7825064 1.7872957 1.7910685 1.8018555 1.8269447 :EIG00171: 1.8410934 1.8625935 1.8736247 1.8865516 1.9159790 :EIG00176: 1.9336791 1.9501397 1.9567331 1.9666549 1.9916637 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542906 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9457 1.4803 0.0375 1.9806 1.9821 1.9830 0.2444 0.2737 0.4900 0.2885 0.1838 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4390 5.7790 -1.7153 0.0502 -0.5980 0.0056 -0.5886 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: 0.0853 0.3593 0.1667 0.3691 1.4301 0.6201 0.0319 0.3986 QXX QXY QYY QZZ UP TO R :VZZ001: -1.65145 1.92101 -1.29045 2.94190 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691499 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3681 0.1680 1.7425 1.7391 1.7390 0.0639 0.0804 0.0677 0.0757 0.0804 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6387 4.9429 -0.4496 0.0142 -0.6060 0.0048 -0.6013 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: 0.0457 0.4496 0.2776 0.4552 0.3539 0.4336 0.1632 0.4654 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49241 -9.61256 1.70133 1.79108 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732797 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0051 0.0171 0.0041 1.3395 1.3298 1.3358 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6235 0.0427 -0.8100 0.0065 -1.2710 0.0018 -1.5268 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: 0.0141 0.3960 3.9624 0.4083 0.0106 0.6072 0.0023 0.5785 QXX QXY QYY QZZ UP TO R :VZZ003: -0.57124 0.08732 -0.01892 0.59015 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729286 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0039 0.0158 0.0039 1.3360 1.3361 1.3318 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6252 0.0398 -0.8225 0.0061 -1.2966 0.0017 -1.5556 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: 0.0142 0.3924 3.9641 0.4096 0.0097 0.5924 0.0021 0.5603 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06157 -0.43408 -0.45153 0.38996 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.068422 :SUM : SUM OF EIGENVALUES = -75.078921913 :XSUM : SUM OF EIGENVALUES = -107.156259531 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24229303353 Phidc= 5.38442979217 Eimp-TrlogGimp= 2.31121927452 Tr(Sigma*G)/2-Phidc= -4.14213675864 = 8.74075189314 sum_i Sigma_oo(i)*n(i)/2= 4.43258195322 *n/2= 4.70639648994 :EORB -1.21776585269 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.639117154 Ry :2S 001: 2S -38.328232281 Ry :2PP001: 2P* -31.796577077 Ry :2P 001: 2P -31.372508174 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.320059506 1.762858967 -11.181953116 0.000000000 :1S 002: 1S -2844.608969405 Ry :2S 002: 2S -451.593809969 Ry :2PP002: 2P* -425.808069653 Ry :2P 002: 2P -395.442738965 Ry :3S 002: 3S -95.598120164 Ry :3PP002: 3P* -84.732183583 Ry :3P 002: 3P -78.813668333 Ry :3DD002: 3D* -59.791963473 Ry :3D 002: 3D -58.525793332 Ry :4S 002: 4S -18.303242398 Ry :4PP002: 4P* -14.306395996 Ry :4P 002: 4P -13.048582022 Ry :4DD002: 4D* -6.500057947 Ry :4D 002: 4D -6.281920330 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.774941989 11.569330792 24.146389037 0.000000000 :1S 003: 1S -36.453401904 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.739499530 5.884512702 7.733625048 -16.022871044 :1S 004: 1S -36.456069795 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838160 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.611038 0.000000 8473.911905 8571.522943 :RTO002: 2 491.077264 0.000000 537553.494065 538044.571330 :RTO003: 3 14.975347 0.000000 304.060100 319.035447 :RTO004: 4 14.969079 0.000000 304.061486 319.030565 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3656834 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5429059 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6898807 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327972 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292861 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06231 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3130111 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5405507 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899574 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326191 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293100 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020357 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000838 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002390 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000220 :DIS : CHARGE DISTANCE ( 0.0020357 for atom 1 spin 1) 0.0004805 :BIG check (qbig,qrms,qtot) 0.679D-03 0.649D-03 0.480D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 7.330503173808618E-009 20 :PLANE: INTERSTITIAL TOTAL 55.62445 DISTAN 0.308D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.169D-01 % :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.224D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 167 :INFO : Bounds 0.673D-01 0.200D+00 0.338D+01 0.673D-01 :DIRM : MEMORY 8/8 RESCALE 2.243 RED 1.663 PRED 0.121 NEXT 0.030 :INFO : DMIXM and Projections 0.673D-01 0.296D-01 :DIRP : |BROYD|= 0.178D-03 |PRATT|= 0.528D-03 ANGLE= 123.4 DEGREES :DIRB : |BROYD|= 0.720D-03 |PRATT|= 0.128D-02 ANGLE= 107.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3132274 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5405198 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899626 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326233 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292937 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73953386 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 2.431 -2.221 -0.987 0.000 partial forces :FOR003: 3.ATOM 29.180 -28.451 -6.484 0.000 partial forces :FOR004: 4.ATOM 27.581 -11.136 -18.616 17.033 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.987 0.000 -2.221 partial forces :FCA003: 3.ATOM -6.484 0.000 -28.451 partial forces :FCA004: 4.ATOM -11.136 -18.616 17.033 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 -0.987155910 0.000000000 -2.221349957 partial forces :FGL003: 3.ATOM -6.484383473 0.000000000 -28.450514056 partial forces :FGL004: 4.ATOM -11.136427621 -18.615965889 17.033357222 partial forces ------- LaTiO3.scf0 -------- --------- :ITE190:190. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23785E+00 :EFG001: EFG = -3.35828 *10**21 V / m**2 V20 TOT/SRF= 2.54659 0.06111 V22 TOT/SRF= -0.20326 -0.01101 V22M TOT/SRF= 1.87515 0.02372 V21 TOT/SRF= -0.06340 0.00305 V21M TOT/SRF= -0.23318 -0.01122 -1.67353 1.87515 -0.06340 -3.35828 0.00000 0.00000 1.87515 -1.26702 -0.23318 0.00000 0.39755 0.00000 -0.06340 -0.23318 2.94055 0.00000 0.00000 2.96073 MAIN DIRECTIONS OF THE EFG 1.0000 0.9019 -0.0439 -0.8992 1.0000 -0.0746 -0.0232 0.1142 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.1 :ETA001: ASYMM. ETA = 0.76324 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25913E+00 :EFG002: EFG = -10.87175 *10**21 V / m**2 V20 TOT/SRF= 1.55516 0.00561 V22 TOT/SRF= -2.59921 -0.00723 V22M TOT/SRF= -9.62924 -0.03060 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49708 -9.62924 0.00000 -10.87175 0.00000 0.00000 -9.62924 1.70133 0.00000 0.00000 9.07600 0.00000 0.00000 0.00000 1.79575 0.00000 0.00000 1.79575 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7659 0.0000 0.7659 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.66965 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71715E+00 :EFG003: EFG = 1.42278 *10**21 V / m**2 V20 TOT/SRF= 1.23216 0.64376 V22 TOT/SRF= -0.15248 0.10626 V22M TOT/SRF= 0.15741 0.06222 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86387 0.15741 0.00000 -0.93055 0.00000 0.00000 0.15741 -0.55891 0.00000 0.00000 -0.49223 0.00000 0.00000 0.00000 1.42278 0.00000 0.00000 1.42278 MAIN DIRECTIONS OF THE EFG 1.0000 0.4236 0.0000 -0.4236 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.0 :ETA003: ASYMM. ETA = 0.30807 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71715E+00 :EFG004: EFG = -1.50334 *10**21 V / m**2 V20 TOT/SRF= 0.51379 0.15835 V22 TOT/SRF= 0.58887 0.29805 V22M TOT/SRF= -0.36484 0.05897 V21 TOT/SRF= 0.91144 0.55371 V21M TOT/SRF= 0.75735 -0.02865 0.29224 -0.36484 0.91144 1.42483 0.00000 0.00000 -0.36484 -0.88551 0.75735 0.00000 0.07852 0.00000 0.91144 0.75735 0.59327 0.00000 0.00000 -1.50334 MAIN DIRECTIONS OF THE EFG 0.7366 1.0000 0.4960 0.2115 -0.8208 1.0000 1.0000 -0.5630 -0.5768 :ANG004: ANGLE WITH OLD X-AXIS = 56.6 :ETA004: ASYMM. ETA = 0.89555 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 11.072340540 -4.170581844 10.256850009 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.388500870 -39.957122489 -30.699012726 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.511206598 -16.995433470 -26.297414846 33.028338432 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730433E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730433E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087966E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087966E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9124571E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9124571E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8148915E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8148915E-03 :DEN : DENSITY INTEGRAL = -29861.90576825 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92213 -0.92213 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31458 -0.31458 :VZERO:v0,v0c,v0x -1.81645 -0.92213 -0.89432 v5,v5c,v5x -1.81645 -0.92213 -0.89432 :VZERY:v0,v0c,v0x -1.23967 -0.31458 -0.92510 v5,v5c,v5x -1.23967 -0.31458 -0.92510 :VZERX:v0,v0c,v0x -1.85413 -0.95674 -0.89739 v5,v5c,v5x -1.85413 -0.95674 -0.89739 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5262 E(BOTTOM)= -3.821 E(TOP)= -3.232 2 3 184 LOCAL ORBITAL :E1_0001: E( 1)= -1.7884 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 180 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 104 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6844 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 188 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3676 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 190 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 101 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6019 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 195 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6032 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 192 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4705651 -3.4702433 -3.4699472 -3.4696422 -1.7498961 :EIG00006: -1.7495690 -1.7451202 -1.7448082 -1.7350552 -1.7349715 :EIG00011: -1.7320989 -1.7303408 -1.7182518 -1.7156202 -1.7155474 :EIG00016: -1.7128943 -1.6524744 -1.6463346 -1.6447966 -1.6417478 :EIG00021: -0.7230635 -0.6788339 -0.6739017 -0.6597936 -0.6569761 :EIG00026: -0.6526625 -0.6376208 -0.6345586 -0.6217726 -0.6179466 :EIG00031: -0.6048973 -0.6032580 -0.4584582 -0.4568136 -0.4538303 :EIG00036: -0.4505148 -0.4390132 -0.4320208 -0.4299718 -0.4275534 :EIG00041: -0.4250638 -0.3977994 -0.3785503 -0.3764317 0.2629229 :EIG00046: 0.2638012 0.2750770 0.2881797 0.3222210 0.3240950 :EIG00051: 0.3266120 0.3514104 0.3531403 0.3568810 0.3613642 :EIG00056: 0.3640774 0.3748472 0.3795763 0.3855683 0.3904236 :EIG00061: 0.3951933 0.3982494 0.4060660 0.4256963 0.4462584 :EIG00066: 0.4505684 0.4537325 0.4667363 0.4716765 0.4742663 :EIG00071: 0.4911960 0.5031994 0.5075317 0.5102127 0.5156962 :EIG00076: 0.5200827 0.5320036 0.5422457 0.5468889 0.5504890 :EIG00081: 0.7716956 0.7750505 0.7807273 0.7973116 0.8553284 :EIG00086: 0.8653663 0.8792824 0.8836843 0.8910353 0.8921672 :EIG00091: 0.8952414 0.8959370 0.9013205 0.9026486 0.9048642 :EIG00096: 0.9107204 0.9125097 0.9152870 0.9176369 0.9204417 :EIG00101: 0.9206627 0.9226928 0.9238539 0.9255729 0.9262047 :EIG00106: 0.9295322 0.9319101 0.9320853 0.9337257 0.9350389 :EIG00111: 0.9355185 0.9366949 0.9380602 0.9409410 0.9417330 :EIG00116: 0.9427061 0.9442980 0.9465561 0.9486569 0.9561699 :EIG00121: 0.9574630 0.9704688 0.9786035 0.9802366 0.9873092 :EIG00126: 0.9972370 0.9981282 1.0031517 1.0152509 1.0242011 :EIG00131: 1.0616746 1.0709165 1.0830807 1.0840949 1.0888016 :EIG00136: 1.0959893 1.1121458 1.1207049 1.1397382 1.1684028 :EIG00141: 1.1742690 1.1854362 1.1872241 1.1897954 1.1983391 :EIG00146: 1.2022480 1.2135109 1.2179249 1.2204027 1.3606745 :EIG00151: 1.4331688 1.4347314 1.4930640 1.5252466 1.5648675 :EIG00156: 1.6580495 1.6632945 1.6923616 1.6977506 1.6988795 :EIG00161: 1.7075276 1.7126372 1.7273344 1.7559817 1.7776259 :EIG00166: 1.7825085 1.7872972 1.7910716 1.8018563 1.8269457 :EIG00171: 1.8410948 1.8625970 1.8736283 1.8865554 1.9159810 :EIG00176: 1.9336815 1.9501415 1.9567353 1.9666570 1.9916660 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542787 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9456 1.4803 0.0375 1.9805 1.9821 1.9830 0.2444 0.2737 0.4900 0.2885 0.1838 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4390 5.7788 -1.7153 0.0502 -0.5980 0.0056 -0.5886 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: 0.0853 0.3593 0.1667 0.3691 1.4301 0.6201 0.0319 0.3987 QXX QXY QYY QZZ UP TO R :VZZ001: -1.65079 1.92121 -1.29112 2.94191 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691459 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9270 5.2205 0.3681 0.1680 1.7425 1.7390 1.7390 0.0639 0.0804 0.0677 0.0757 0.0804 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6387 4.9429 -0.4496 0.0142 -0.6060 0.0048 -0.6013 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: 0.0457 0.4496 0.2776 0.4552 0.3539 0.4335 0.1632 0.4654 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49218 -9.61262 1.70084 1.79133 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732750 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0051 0.0171 0.0041 1.3395 1.3298 1.3358 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6235 0.0427 -0.8100 0.0065 -1.2710 0.0018 -1.5268 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: 0.0141 0.3960 3.9624 0.4083 0.0106 0.6072 0.0023 0.5785 QXX QXY QYY QZZ UP TO R :VZZ003: -0.57130 0.08731 -0.01898 0.59028 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729301 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0039 0.0158 0.0039 1.3360 1.3361 1.3318 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6252 0.0398 -0.8225 0.0061 -1.2966 0.0017 -1.5556 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: 0.0142 0.3924 3.9641 0.4096 0.0097 0.5925 0.0021 0.5603 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06166 -0.43406 -0.45166 0.39000 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.068435 :SUM : SUM OF EIGENVALUES = -75.078533577 :XSUM : SUM OF EIGENVALUES = -107.155599129 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24229303353 Phidc= 5.38442979217 Eimp-TrlogGimp= 2.31121927452 Tr(Sigma*G)/2-Phidc= -4.14213675864 = 8.74075189314 sum_i Sigma_oo(i)*n(i)/2= 4.43258195322 *n/2= 4.70639648994 :EORB -1.21776585269 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.639081213 Ry :2S 001: 2S -38.328221621 Ry :2PP001: 2P* -31.796563448 Ry :2P 001: 2P -31.372494745 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.401420449 1.923634387 -11.237972192 0.000000000 :1S 002: 1S -2844.608944629 Ry :2S 002: 2S -451.593793745 Ry :2PP002: 2P* -425.808051793 Ry :2P 002: 2P -395.442721702 Ry :3S 002: 3S -95.598116505 Ry :3PP002: 3P* -84.732179324 Ry :3P 002: 3P -78.813664626 Ry :3DD002: 3D* -59.791958241 Ry :3D 002: 3D -58.525788307 Ry :4S 002: 4S -18.303244608 Ry :4PP002: 4P* -14.306397956 Ry :4P 002: 4P -13.048583819 Ry :4DD002: 4D* -6.500059185 Ry :4D 002: 4D -6.281921509 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.785331287 11.536677894 24.173519299 0.000000000 :1S 003: 1S -36.453355104 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.715500185 5.882559747 7.718302362 -16.002913693 :1S 004: 1S -36.456070475 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838160 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.611255 0.000000 8473.911562 8571.522818 :RTO002: 2 491.073591 0.000000 537553.491949 538044.565541 :RTO003: 3 14.975288 0.000000 304.060060 319.035348 :RTO004: 4 14.969154 0.000000 304.061473 319.030627 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3657270 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5427869 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6898408 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327502 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293007 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06164 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3132274 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5405198 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899626 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326233 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292937 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019537 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000776 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001388 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000100 :DIS : CHARGE DISTANCE ( 0.0019537 for atom 1 spin 1) 0.0004380 :BIG check (qbig,qrms,qtot) 0.651D-03 0.620D-03 0.438D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.773346613849691E-009 20 :PLANE: INTERSTITIAL TOTAL 55.62470 DISTAN 0.296D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.163D-01 % :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.224D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 168 :INFO : Bounds 0.698D-01 0.200D+00 0.322D+01 0.698D-01 :DIRM : MEMORY 8/8 RESCALE 2.239 RED 0.964 PRED 0.030 NEXT 0.031 :INFO : DMIXM and Projections 0.698D-01 0.311D-01 :DIRP : |BROYD|= 0.330D-04 |PRATT|= 0.525D-03 ANGLE= 28.3 DEGREES :DIRB : |BROYD|= 0.927D-04 |PRATT|= 0.128D-02 ANGLE= 51.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3131810 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5405278 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899623 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326227 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292960 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73954752 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 2.452 -2.247 -0.981 0.000 partial forces :FOR003: 3.ATOM 29.160 -28.420 -6.525 0.000 partial forces :FOR004: 4.ATOM 27.542 -11.113 -18.579 17.025 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.981 0.000 -2.247 partial forces :FCA003: 3.ATOM -6.525 0.000 -28.420 partial forces :FCA004: 4.ATOM -11.113 -18.579 17.025 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 -0.981122183 0.000000000 -2.246947457 partial forces :FGL003: 3.ATOM -6.525493427 0.000000000 -28.420444595 partial forces :FGL004: 4.ATOM -11.112873723 -18.579112484 17.025424739 partial forces ------- LaTiO3.scf0 -------- --------- :ITE191:191. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23785E+00 :EFG001: EFG = -3.35824 *10**21 V / m**2 V20 TOT/SRF= 2.54651 0.06111 V22 TOT/SRF= -0.20305 -0.01101 V22M TOT/SRF= 1.87517 0.02372 V21 TOT/SRF= -0.06340 0.00305 V21M TOT/SRF= -0.23328 -0.01122 -1.67328 1.87517 -0.06340 -3.35824 0.00000 0.00000 1.87517 -1.26718 -0.23328 0.00000 0.39758 0.00000 -0.06340 -0.23328 2.94046 0.00000 0.00000 2.96066 MAIN DIRECTIONS OF THE EFG 1.0000 0.9020 -0.0439 -0.8993 1.0000 -0.0746 -0.0232 0.1142 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.1 :ETA001: ASYMM. ETA = 0.76322 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25913E+00 :EFG002: EFG = -10.87185 *10**21 V / m**2 V20 TOT/SRF= 1.55517 0.00561 V22 TOT/SRF= -2.59922 -0.00723 V22M TOT/SRF= -9.62934 -0.03060 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49710 -9.62934 0.00000 -10.87185 0.00000 0.00000 -9.62934 1.70134 0.00000 0.00000 9.07609 0.00000 0.00000 0.00000 1.79576 0.00000 0.00000 1.79576 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7659 0.0000 0.7659 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.66965 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71715E+00 :EFG003: EFG = 1.42287 *10**21 V / m**2 V20 TOT/SRF= 1.23224 0.64376 V22 TOT/SRF= -0.15249 0.10626 V22M TOT/SRF= 0.15741 0.06222 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86393 0.15741 0.00000 -0.93060 0.00000 0.00000 0.15741 -0.55894 0.00000 0.00000 -0.49227 0.00000 0.00000 0.00000 1.42287 0.00000 0.00000 1.42287 MAIN DIRECTIONS OF THE EFG 1.0000 0.4235 0.0000 -0.4235 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.0 :ETA003: ASYMM. ETA = 0.30806 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71715E+00 :EFG004: EFG = -1.50340 *10**21 V / m**2 V20 TOT/SRF= 0.51380 0.15835 V22 TOT/SRF= 0.58892 0.29804 V22M TOT/SRF= -0.36485 0.05897 V21 TOT/SRF= 0.91151 0.55371 V21M TOT/SRF= 0.75735 -0.02865 0.29228 -0.36485 0.91151 1.42491 0.00000 0.00000 -0.36485 -0.88556 0.75735 0.00000 0.07849 0.00000 0.91151 0.75735 0.59328 0.00000 0.00000 -1.50340 MAIN DIRECTIONS OF THE EFG 0.7367 1.0000 0.4960 0.2115 -0.8208 1.0000 1.0000 -0.5631 -0.5768 :ANG004: ANGLE WITH OLD X-AXIS = 56.6 :ETA004: ASYMM. ETA = 0.89558 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 11.041411075 -4.144840215 10.233917047 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.389195662 -39.963554151 -30.691780318 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.514939426 -16.997678294 -26.300277265 33.030047826 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730436E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730436E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087958E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087958E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9124389E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9124389E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8148685E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8148685E-03 :DEN : DENSITY INTEGRAL = -29861.90529224 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92212 -0.92212 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31458 -0.31458 :VZERO:v0,v0c,v0x -1.81645 -0.92212 -0.89432 v5,v5c,v5x -1.81645 -0.92212 -0.89432 :VZERY:v0,v0c,v0x -1.23967 -0.31458 -0.92510 v5,v5c,v5x -1.23967 -0.31458 -0.92510 :VZERX:v0,v0c,v0x -1.85413 -0.95674 -0.89739 v5,v5c,v5x -1.85413 -0.95674 -0.89739 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5262 E(BOTTOM)= -3.821 E(TOP)= -3.232 2 3 184 LOCAL ORBITAL :E1_0001: E( 1)= -1.7884 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 178 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6844 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 184 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3676 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 193 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6019 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 190 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6032 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 193 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4705613 -3.4702394 -3.4699433 -3.4696384 -1.7498925 :EIG00006: -1.7495654 -1.7451165 -1.7448046 -1.7350518 -1.7349680 :EIG00011: -1.7320956 -1.7303373 -1.7182483 -1.7156170 -1.7155437 :EIG00016: -1.7128908 -1.6524759 -1.6463361 -1.6447982 -1.6417494 :EIG00021: -0.7230637 -0.6788345 -0.6739027 -0.6597945 -0.6569777 :EIG00026: -0.6526634 -0.6376208 -0.6345590 -0.6217729 -0.6179481 :EIG00031: -0.6048972 -0.6032593 -0.4584595 -0.4568150 -0.4538318 :EIG00036: -0.4505163 -0.4390147 -0.4320223 -0.4299733 -0.4275550 :EIG00041: -0.4250653 -0.3978005 -0.3785515 -0.3764329 0.2629228 :EIG00046: 0.2638011 0.2750774 0.2881788 0.3222218 0.3240949 :EIG00051: 0.3266126 0.3514101 0.3531400 0.3568810 0.3613641 :EIG00056: 0.3640770 0.3748464 0.3795762 0.3855683 0.3904231 :EIG00061: 0.3951925 0.3982489 0.4060657 0.4256947 0.4462571 :EIG00066: 0.4505669 0.4537313 0.4667353 0.4716745 0.4742658 :EIG00071: 0.4911946 0.5031985 0.5075305 0.5102127 0.5156964 :EIG00076: 0.5200828 0.5320031 0.5422451 0.5468880 0.5504884 :EIG00081: 0.7716973 0.7750525 0.7807291 0.7973136 0.8553299 :EIG00086: 0.8653676 0.8792827 0.8836858 0.8910341 0.8921678 :EIG00091: 0.8952415 0.8959369 0.9013194 0.9026484 0.9048626 :EIG00096: 0.9107189 0.9125087 0.9152854 0.9176353 0.9204400 :EIG00101: 0.9206609 0.9226912 0.9238524 0.9255726 0.9262032 :EIG00106: 0.9295307 0.9319086 0.9320838 0.9337249 0.9350374 :EIG00111: 0.9355171 0.9366941 0.9380586 0.9409396 0.9417316 :EIG00116: 0.9427048 0.9442964 0.9465549 0.9486572 0.9561704 :EIG00121: 0.9574620 0.9704684 0.9786047 0.9802376 0.9873110 :EIG00126: 0.9972375 0.9981276 1.0031516 1.0152521 1.0241999 :EIG00131: 1.0616735 1.0709154 1.0830794 1.0840969 1.0888014 :EIG00136: 1.0959887 1.1121455 1.1207049 1.1397377 1.1684016 :EIG00141: 1.1742676 1.1854380 1.1872234 1.1897973 1.1983397 :EIG00146: 1.2022486 1.2135100 1.2179241 1.2204017 1.3606736 :EIG00151: 1.4331678 1.4347304 1.4930630 1.5252457 1.5648666 :EIG00156: 1.6580483 1.6632937 1.6923608 1.6977502 1.6988788 :EIG00161: 1.7075269 1.7126366 1.7273335 1.7559813 1.7776257 :EIG00166: 1.7825079 1.7872971 1.7910709 1.8018563 1.8269454 :EIG00171: 1.8410947 1.8625962 1.8736274 1.8865546 1.9159807 :EIG00176: 1.9336810 1.9501410 1.9567348 1.9666564 1.9916656 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542900 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9457 1.4803 0.0375 1.9806 1.9821 1.9830 0.2444 0.2737 0.4900 0.2885 0.1838 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4390 5.7790 -1.7153 0.0502 -0.5980 0.0056 -0.5886 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: 0.0853 0.3593 0.1667 0.3691 1.4301 0.6201 0.0319 0.3987 QXX QXY QYY QZZ UP TO R :VZZ001: -1.65090 1.92119 -1.29103 2.94193 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691490 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3681 0.1680 1.7425 1.7391 1.7390 0.0639 0.0804 0.0677 0.0757 0.0804 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6387 4.9429 -0.4496 0.0142 -0.6060 0.0048 -0.6013 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: 0.0457 0.4496 0.2776 0.4552 0.3539 0.4335 0.1632 0.4654 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49218 -9.61261 1.70090 1.79127 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732767 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0051 0.0171 0.0041 1.3395 1.3298 1.3358 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6235 0.0427 -0.8100 0.0065 -1.2710 0.0018 -1.5268 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: 0.0141 0.3960 3.9624 0.4083 0.0106 0.6072 0.0023 0.5785 QXX QXY QYY QZZ UP TO R :VZZ003: -0.57127 0.08732 -0.01894 0.59021 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729298 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0039 0.0158 0.0039 1.3360 1.3361 1.3318 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6252 0.0398 -0.8225 0.0061 -1.2966 0.0017 -1.5556 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: 0.0142 0.3924 3.9641 0.4096 0.0097 0.5925 0.0021 0.5603 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06163 -0.43407 -0.45161 0.38998 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.068406 :SUM : SUM OF EIGENVALUES = -75.078533698 :XSUM : SUM OF EIGENVALUES = -107.155602185 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24229303353 Phidc= 5.38442979217 Eimp-TrlogGimp= 2.31121927452 Tr(Sigma*G)/2-Phidc= -4.14213675864 = 8.74075189314 sum_i Sigma_oo(i)*n(i)/2= 4.43258195322 *n/2= 4.70639648994 :EORB -1.21776585269 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.639079681 Ry :2S 001: 2S -38.328217805 Ry :2PP001: 2P* -31.796559888 Ry :2P 001: 2P -31.372491168 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.377767004 1.900566717 -11.217906585 0.000000000 :1S 002: 1S -2844.608950289 Ry :2S 002: 2S -451.593798520 Ry :2PP002: 2P* -425.808056742 Ry :2P 002: 2P -395.442726588 Ry :3S 002: 3S -95.598119810 Ry :3PP002: 3P* -84.732182701 Ry :3P 002: 3P -78.813667931 Ry :3DD002: 3D* -59.791961740 Ry :3D 002: 3D -58.525791781 Ry :4S 002: 4S -18.303246687 Ry :4PP002: 4P* -14.306400025 Ry :4P 002: 4P -13.048585860 Ry :4DD002: 4D* -6.500061193 Ry :4D 002: 4D -6.281923509 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.784326322 11.539297074 24.171155528 0.000000000 :1S 003: 1S -36.453361103 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.716829743 5.882475522 7.718815304 -16.004252175 :1S 004: 1S -36.456069416 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838160 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.611053 0.000000 8473.911592 8571.522644 :RTO002: 2 491.076248 0.000000 537553.492277 538044.568525 :RTO003: 3 14.975405 0.000000 304.060065 319.035469 :RTO004: 4 14.969139 0.000000 304.061474 319.030613 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3657263 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5429000 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6898714 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327669 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292982 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06227 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3131810 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5405278 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899623 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326227 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292960 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020425 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000575 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001646 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000060 :DIS : CHARGE DISTANCE ( 0.0020425 for atom 1 spin 1) 0.0004553 :BIG check (qbig,qrms,qtot) 0.681D-03 0.648D-03 0.455D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 7.435199042736943E-009 20 :PLANE: INTERSTITIAL TOTAL 55.62461 DISTAN 0.310D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.170D-01 % :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.223D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 169 :INFO : Bounds 0.668D-01 0.200D+00 0.406D+00 0.668D-01 :DIRM : MEMORY 8/8 RESCALE 2.231 RED 1.043 PRED 0.031 NEXT 0.246 :INFO : DMIXM and Projections 0.668D-01 0.246D+00 :DIRP : |BROYD|= 0.355D-02 |PRATT|= 0.525D-03 ANGLE= 10.4 DEGREES :DIRB : |BROYD|= 0.719D-02 |PRATT|= 0.128D-02 ANGLE= 26.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3088345 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413109 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899763 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327053 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293994 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73956709 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 2.451 -2.244 -0.984 0.000 partial forces :FOR003: 3.ATOM 29.163 -28.424 -6.521 0.000 partial forces :FOR004: 4.ATOM 27.544 -11.115 -18.581 17.026 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.984 0.000 -2.244 partial forces :FCA003: 3.ATOM -6.521 0.000 -28.424 partial forces :FCA004: 4.ATOM -11.115 -18.581 17.026 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 -0.983989538 0.000000000 -2.244273498 partial forces :FGL003: 3.ATOM -6.520624790 0.000000000 -28.424257077 partial forces :FGL004: 4.ATOM -11.115202772 -18.581461961 17.025795651 partial forces ------- LaTiO3.scf0 -------- --------- :ITE192:192. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23798E+00 :EFG001: EFG = -3.36732 *10**21 V / m**2 V20 TOT/SRF= 2.54815 0.06121 V22 TOT/SRF= -0.19112 -0.01082 V22M TOT/SRF= 1.88422 0.02393 V21 TOT/SRF= -0.05945 0.00314 V21M TOT/SRF= -0.24341 -0.01142 -1.66230 1.88422 -0.05945 -3.36732 0.00000 0.00000 1.88422 -1.28005 -0.24341 0.00000 0.40360 0.00000 -0.05945 -0.24341 2.94235 0.00000 0.00000 2.96372 MAIN DIRECTIONS OF THE EFG 1.0000 0.9087 -0.0442 -0.9057 1.0000 -0.0770 -0.0255 0.1172 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.3 :ETA001: ASYMM. ETA = 0.76029 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25896E+00 :EFG002: EFG = -10.87381 *10**21 V / m**2 V20 TOT/SRF= 1.55467 0.00565 V22 TOT/SRF= -2.59878 -0.00724 V22M TOT/SRF= -9.63179 -0.03062 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49637 -9.63179 0.00000 -10.87381 0.00000 0.00000 -9.63179 1.70119 0.00000 0.00000 9.07863 0.00000 0.00000 0.00000 1.79518 0.00000 0.00000 1.79518 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7659 0.0000 0.7659 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66982 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71712E+00 :EFG003: EFG = 1.42141 *10**21 V / m**2 V20 TOT/SRF= 1.23098 0.64333 V22 TOT/SRF= -0.15365 0.10625 V22M TOT/SRF= 0.15796 0.06222 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86435 0.15796 0.00000 -0.93107 0.00000 0.00000 0.15796 -0.55706 0.00000 0.00000 -0.49034 0.00000 0.00000 0.00000 1.42141 0.00000 0.00000 1.42141 MAIN DIRECTIONS OF THE EFG 1.0000 0.4223 0.0000 -0.4223 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.9 :ETA003: ASYMM. ETA = 0.31006 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71706E+00 :EFG004: EFG = -1.50250 *10**21 V / m**2 V20 TOT/SRF= 0.51291 0.15835 V22 TOT/SRF= 0.58889 0.29797 V22M TOT/SRF= -0.36489 0.05895 V21 TOT/SRF= 0.90913 0.55344 V21M TOT/SRF= 0.75755 -0.02868 0.29275 -0.36489 0.90913 1.42228 0.00000 0.00000 -0.36489 -0.88502 0.75755 0.00000 0.08023 0.00000 0.90913 0.75755 0.59226 0.00000 0.00000 -1.50250 MAIN DIRECTIONS OF THE EFG 0.7364 1.0000 0.4952 0.2119 -0.8197 1.0000 1.0000 -0.5628 -0.5766 :ANG004: ANGLE WITH OLD X-AXIS = 56.6 :ETA004: ASYMM. ETA = 0.89321 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 9.567842825 -3.263755784 8.993971009 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.448462257 -40.253526372 -30.408896046 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.668898886 -17.072215603 -26.417827757 33.110212268 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730156E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730156E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087628E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087628E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9126011E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9126011E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8144927E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8144927E-03 :DEN : DENSITY INTEGRAL = -29861.89386832 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92198 -0.92198 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31445 -0.31445 :VZERO:v0,v0c,v0x -1.81626 -0.92198 -0.89428 v5,v5c,v5x -1.81626 -0.92198 -0.89428 :VZERY:v0,v0c,v0x -1.23948 -0.31445 -0.92503 v5,v5c,v5x -1.23948 -0.31445 -0.92503 :VZERX:v0,v0c,v0x -1.85392 -0.95658 -0.89734 v5,v5c,v5x -1.85392 -0.95658 -0.89734 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5257 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= -1.7880 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 172 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 187 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 193 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 104 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6019 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 196 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6032 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 187 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4700605 -3.4697386 -3.4694423 -3.4691373 -1.7494590 :EIG00006: -1.7491302 -1.7446756 -1.7443643 -1.7346093 -1.7345126 :EIG00011: -1.7316628 -1.7298871 -1.7177488 -1.7151427 -1.7150261 :EIG00016: -1.7123862 -1.6526506 -1.6464918 -1.6449745 -1.6419255 :EIG00021: -0.7231369 -0.6788800 -0.6739533 -0.6598479 -0.6570241 :EIG00026: -0.6527159 -0.6376812 -0.6346060 -0.6218176 -0.6179769 :EIG00031: -0.6049351 -0.6032815 -0.4586158 -0.4569679 -0.4539893 :EIG00036: -0.4506766 -0.4391896 -0.4321767 -0.4301298 -0.4277075 :EIG00041: -0.4252095 -0.3979350 -0.3786886 -0.3765719 0.2629224 :EIG00046: 0.2637552 0.2750946 0.2882299 0.3222748 0.3241822 :EIG00051: 0.3266759 0.3513674 0.3530950 0.3568434 0.3613192 :EIG00056: 0.3640468 0.3748247 0.3795690 0.3855341 0.3903879 :EIG00061: 0.3951815 0.3982227 0.4060157 0.4256818 0.4462252 :EIG00066: 0.4505832 0.4536847 0.4666772 0.4716263 0.4742087 :EIG00071: 0.4911359 0.5031380 0.5074755 0.5101622 0.5156593 :EIG00076: 0.5200279 0.5319443 0.5421969 0.5468586 0.5504504 :EIG00081: 0.7719390 0.7753058 0.7809608 0.7975743 0.8555436 :EIG00086: 0.8655477 0.8793758 0.8838757 0.8909217 0.8922652 :EIG00091: 0.8952771 0.8959431 0.9012161 0.9026492 0.9046955 :EIG00096: 0.9105718 0.9124068 0.9151177 0.9174572 0.9202657 :EIG00101: 0.9204778 0.9225240 0.9237012 0.9255609 0.9260444 :EIG00106: 0.9293831 0.9317576 0.9319212 0.9336516 0.9348742 :EIG00111: 0.9353704 0.9366223 0.9378897 0.9408091 0.9415972 :EIG00116: 0.9425713 0.9441364 0.9464337 0.9487148 0.9562625 :EIG00121: 0.9573665 0.9704822 0.9787562 0.9804012 0.9875632 :EIG00126: 0.9973233 0.9980821 1.0031726 1.0154402 1.0240819 :EIG00131: 1.0615781 1.0707926 1.0829559 1.0843704 1.0887882 :EIG00136: 1.0959232 1.1121303 1.1207261 1.1397176 1.1682676 :EIG00141: 1.1741192 1.1856561 1.1871439 1.1900325 1.1984368 :EIG00146: 1.2023687 1.2134117 1.2178210 1.2202810 1.3605934 :EIG00151: 1.4330631 1.4346387 1.4929685 1.5251634 1.5647847 :EIG00156: 1.6579544 1.6631830 1.6923100 1.6977188 1.6988352 :EIG00161: 1.7074823 1.7125863 1.7272381 1.7559445 1.7776183 :EIG00166: 1.7824479 1.7872925 1.7910247 1.8018702 1.8269216 :EIG00171: 1.8410874 1.8625503 1.8735771 1.8865043 1.9159547 :EIG00176: 1.9336438 1.9500960 1.9566981 1.9665851 1.9916325 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541204 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4788 0.0375 1.9805 1.9821 1.9830 0.2441 0.2734 0.4895 0.2882 0.1836 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4385 5.7788 -1.7148 0.0502 -0.5981 0.0056 -0.5887 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: 0.0852 0.3589 0.1667 0.3692 1.4285 0.6202 0.0319 0.3987 QXX QXY QYY QZZ UP TO R :VZZ001: -1.64973 1.91521 -1.28648 2.93621 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691780 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1681 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9430 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4496 0.2775 0.4551 0.3540 0.4335 0.1633 0.4654 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49266 -9.61352 1.70017 1.79248 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732821 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0052 0.0171 0.0041 1.3395 1.3297 1.3360 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6235 0.0427 -0.8102 0.0065 -1.2710 0.0018 -1.5266 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: 0.0141 0.3960 3.9624 0.4082 0.0106 0.6072 0.0023 0.5785 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56746 0.08758 -0.01242 0.57988 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729347 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3361 1.3360 1.3319 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8227 0.0061 -1.2966 0.0017 -1.5554 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: 0.0142 0.3925 3.9642 0.4096 0.0097 0.5926 0.0021 0.5604 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05929 -0.43491 -0.44689 0.38760 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.064374 :SUM : SUM OF EIGENVALUES = -75.073765546 :XSUM : SUM OF EIGENVALUES = -107.148009525 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24229303353 Phidc= 5.38442979217 Eimp-TrlogGimp= 2.31121927452 Tr(Sigma*G)/2-Phidc= -4.14213675864 = 8.74075189314 sum_i Sigma_oo(i)*n(i)/2= 4.43258195322 *n/2= 4.70639648994 :EORB -1.21776585269 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638589528 Ry :2S 001: 2S -38.327585276 Ry :2PP001: 2P* -31.795941191 Ry :2P 001: 2P -31.371871611 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 10.171605885 1.065591459 -10.115635478 0.000000000 :1S 002: 1S -2844.609239395 Ry :2S 002: 2S -451.594066520 Ry :2PP002: 2P* -425.808328612 Ry :2P 002: 2P -395.442997010 Ry :3S 002: 3S -95.598354465 Ry :3PP002: 3P* -84.732418990 Ry :3P 002: 3P -78.813902552 Ry :3DD002: 3D* -59.792200778 Ry :3D 002: 3D -58.526030227 Ry :4S 002: 4S -18.303450486 Ry :4PP002: 4P* -14.306603252 Ry :4P 002: 4P -13.048788006 Ry :4DD002: 4D* -6.500261476 Ry :4D 002: 4D -6.282123441 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.726754032 11.589922819 24.083045283 0.000000000 :1S 003: 1S -36.453411339 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.725820337 5.858521710 7.703229261 -16.031042686 :1S 004: 1S -36.456080060 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838163 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.607384 0.000000 8473.913183 8571.520567 :RTO002: 2 491.082076 0.000000 537553.500745 538044.582821 :RTO003: 3 14.975305 0.000000 304.060138 319.035443 :RTO004: 4 14.968778 0.000000 304.061494 319.030272 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3662623 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5412041 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901619 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7328206 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293467 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05778 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3088345 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413109 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899763 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327053 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293994 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001795 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003005 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002535 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000708 :DIS : CHARGE DISTANCE ( 0.0003005 for atom 2 spin 1) 0.0001750 :BIG check (qbig,qrms,qtot) 0.100D-03 0.140D-03 0.175D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.928201727474067E-010 20 :PLANE: INTERSTITIAL TOTAL 55.61405 DISTAN 0.615D-03 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.440D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.225D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 170 :INFO : Bounds 0.134D+00 0.200D+00 0.118D+00 0.118D+00 :DIRM : MEMORY 8/8 RESCALE 2.250 RED 0.249 PRED 0.246 NEXT 0.851 :INFO : DMIXM and Projections 0.118D+00 0.851D+00 :DIRP : |BROYD|= 0.589D-03 |PRATT|= 0.185D-03 ANGLE= 81.1 DEGREES :DIRB : |BROYD|= 0.188D-02 |PRATT|= 0.562D-03 ANGLE= 59.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.118 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3094239 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5412177 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899380 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327120 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293882 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74262407 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 2.468 -2.198 -1.122 0.000 partial forces :FOR003: 3.ATOM 29.353 -28.664 -6.326 0.000 partial forces :FOR004: 4.ATOM 27.707 -11.214 -18.715 17.079 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.122 0.000 -2.198 partial forces :FCA003: 3.ATOM -6.326 0.000 -28.664 partial forces :FCA004: 4.ATOM -11.214 -18.715 17.079 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.121664469 0.000000000 -2.198164325 partial forces :FGL003: 3.ATOM -6.325850763 0.000000000 -28.663603553 partial forces :FGL004: 4.ATOM -11.213693893 -18.714598496 17.079169582 partial forces ------- LaTiO3.scf0 -------- --------- :ITE193:193. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23798E+00 :EFG001: EFG = -3.37267 *10**21 V / m**2 V20 TOT/SRF= 2.55155 0.06129 V22 TOT/SRF= -0.19083 -0.01080 V22M TOT/SRF= 1.88760 0.02401 V21 TOT/SRF= -0.05857 0.00316 V21M TOT/SRF= -0.24468 -0.01146 -1.66397 1.88760 -0.05857 -3.37267 0.00000 0.00000 1.88760 -1.28231 -0.24468 0.00000 0.40493 0.00000 -0.05857 -0.24468 2.94628 0.00000 0.00000 2.96774 MAIN DIRECTIONS OF THE EFG 1.0000 0.9090 -0.0441 -0.9060 1.0000 -0.0772 -0.0258 0.1172 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.3 :ETA001: ASYMM. ETA = 0.75988 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25898E+00 :EFG002: EFG = -10.87395 *10**21 V / m**2 V20 TOT/SRF= 1.55466 0.00566 V22 TOT/SRF= -2.59909 -0.00723 V22M TOT/SRF= -9.63186 -0.03062 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49667 -9.63186 0.00000 -10.87395 0.00000 0.00000 -9.63186 1.70151 0.00000 0.00000 9.07878 0.00000 0.00000 0.00000 1.79517 0.00000 0.00000 1.79517 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7659 0.0000 0.7659 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.66982 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71715E+00 :EFG003: EFG = 1.42150 *10**21 V / m**2 V20 TOT/SRF= 1.23105 0.64333 V22 TOT/SRF= -0.15419 0.10626 V22M TOT/SRF= 0.15808 0.06222 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86494 0.15808 0.00000 -0.93158 0.00000 0.00000 0.15808 -0.55655 0.00000 0.00000 -0.48992 0.00000 0.00000 0.00000 1.42150 0.00000 0.00000 1.42150 MAIN DIRECTIONS OF THE EFG 1.0000 0.4215 0.0000 -0.4215 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.9 :ETA003: ASYMM. ETA = 0.31070 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71706E+00 :EFG004: EFG = -1.50271 *10**21 V / m**2 V20 TOT/SRF= 0.51316 0.15834 V22 TOT/SRF= 0.58911 0.29801 V22M TOT/SRF= -0.36490 0.05895 V21 TOT/SRF= 0.90929 0.55347 V21M TOT/SRF= 0.75754 -0.02870 0.29284 -0.36490 0.90929 1.42262 0.00000 0.00000 -0.36490 -0.88538 0.75754 0.00000 0.08010 0.00000 0.90929 0.75754 0.59254 0.00000 0.00000 -1.50271 MAIN DIRECTIONS OF THE EFG 0.7364 1.0000 0.4951 0.2118 -0.8196 1.0000 1.0000 -0.5629 -0.5764 :ANG004: ANGLE WITH OLD X-AXIS = 56.6 :ETA004: ASYMM. ETA = 0.89340 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 9.825963782 -3.523533841 9.172473686 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.429879014 -40.207637466 -30.438767827 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.634652622 -17.051860463 -26.389069695 33.096413329 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730286E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730286E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087527E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087527E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9126734E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9126734E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8144832E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8144832E-03 :DEN : DENSITY INTEGRAL = -29861.88544137 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92200 -0.92200 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31448 -0.31448 :VZERO:v0,v0c,v0x -1.81629 -0.92200 -0.89429 v5,v5c,v5x -1.81629 -0.92200 -0.89429 :VZERY:v0,v0c,v0x -1.23952 -0.31448 -0.92503 v5,v5c,v5x -1.23952 -0.31448 -0.92503 :VZERX:v0,v0c,v0x -1.85396 -0.95661 -0.89735 v5,v5c,v5x -1.85396 -0.95661 -0.89735 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5258 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 183 LOCAL ORBITAL :E1_0001: E( 1)= -1.7880 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 180 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 190 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 197 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 101 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6019 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 194 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6032 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 189 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4701461 -3.4698243 -3.4695280 -3.4692230 -1.7495540 :EIG00006: -1.7492254 -1.7447716 -1.7444605 -1.7346928 -1.7345910 :EIG00011: -1.7317485 -1.7299712 -1.7178035 -1.7152012 -1.7150797 :EIG00016: -1.7124421 -1.6526480 -1.6464912 -1.6449721 -1.6419232 :EIG00021: -0.7231346 -0.6788702 -0.6739412 -0.6598366 -0.6570041 :EIG00026: -0.6527040 -0.6376797 -0.6345989 -0.6218130 -0.6179575 :EIG00031: -0.6049331 -0.6032633 -0.4586113 -0.4569619 -0.4539832 :EIG00036: -0.4506704 -0.4391853 -0.4321712 -0.4301247 -0.4277011 :EIG00041: -0.4252019 -0.3979296 -0.3786842 -0.3765677 0.2629259 :EIG00046: 0.2637559 0.2750899 0.2882437 0.3222592 0.3241832 :EIG00051: 0.3266641 0.3513723 0.3530985 0.3568428 0.3613226 :EIG00056: 0.3640527 0.3748350 0.3795717 0.3855356 0.3903950 :EIG00061: 0.3951955 0.3982302 0.4060192 0.4257013 0.4462425 :EIG00066: 0.4506037 0.4537019 0.4666914 0.4716521 0.4742187 :EIG00071: 0.4911538 0.5031514 0.5074916 0.5101647 0.5156597 :EIG00076: 0.5200295 0.5319529 0.5422070 0.5468725 0.5504590 :EIG00081: 0.7719037 0.7752641 0.7809115 0.7975229 0.8555043 :EIG00086: 0.8655122 0.8793572 0.8838364 0.8909206 0.8922325 :EIG00091: 0.8952546 0.8959211 0.9012106 0.9026274 0.9046933 :EIG00096: 0.9105688 0.9123977 0.9151163 0.9174555 0.9202644 :EIG00101: 0.9204767 0.9225220 0.9236973 0.9255448 0.9260401 :EIG00106: 0.9293773 0.9317527 0.9319187 0.9336349 0.9348705 :EIG00111: 0.9353644 0.9366091 0.9378866 0.9408032 0.9415925 :EIG00116: 0.9425653 0.9441331 0.9464271 0.9486928 0.9562361 :EIG00121: 0.9573631 0.9704714 0.9787207 0.9803616 0.9875214 :EIG00126: 0.9973038 0.9980772 1.0031600 1.0154120 1.0240881 :EIG00131: 1.0615865 1.0708010 1.0829641 1.0843345 1.0887797 :EIG00136: 1.0959224 1.1121233 1.1207166 1.1397087 1.1682731 :EIG00141: 1.1741269 1.1856084 1.1871422 1.1899782 1.1984198 :EIG00146: 1.2023506 1.2134141 1.2178230 1.2202852 1.3605996 :EIG00151: 1.4330723 1.4346473 1.4929752 1.5251719 1.5647926 :EIG00156: 1.6579648 1.6631874 1.6923139 1.6977207 1.6988406 :EIG00161: 1.7074891 1.7125893 1.7272439 1.7559468 1.7776206 :EIG00166: 1.7824537 1.7872922 1.7910324 1.8018683 1.8269206 :EIG00171: 1.8410875 1.8625560 1.8735836 1.8865080 1.9159579 :EIG00176: 1.9336481 1.9501030 1.9567037 1.9665925 1.9916332 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542092 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4796 0.0375 1.9805 1.9821 1.9830 0.2435 0.2742 0.4937 0.2884 0.1798 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4386 5.7789 -1.7149 0.0502 -0.5981 0.0056 -0.5887 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: 0.0852 0.3583 0.1667 0.3699 1.4294 0.6201 0.0319 0.3988 QXX QXY QYY QZZ UP TO R :VZZ001: -1.77887 1.92718 -1.26546 3.04433 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691762 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1682 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9430 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4494 0.2775 0.4548 0.3540 0.4338 0.1634 0.4653 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48663 -9.61392 1.69294 1.79369 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732671 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0050 0.0171 0.0041 1.3393 1.3298 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6910 -0.6235 0.0427 -0.8102 0.0065 -1.2710 0.0018 -1.5266 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: 0.0141 0.3961 3.9623 0.4087 0.0106 0.6071 0.0023 0.5783 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55309 0.08224 -0.02678 0.57987 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729351 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0039 0.0158 0.0039 1.3361 1.3360 1.3319 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8227 0.0061 -1.2966 0.0017 -1.5554 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: 0.0142 0.3921 3.9641 0.4093 0.0097 0.5928 0.0021 0.5605 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05809 -0.43451 -0.44576 0.38766 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.068324 :SUM : SUM OF EIGENVALUES = -75.072230785 :XSUM : SUM OF EIGENVALUES = -107.142958733 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24125655218 Phidc= 5.38805671619 Eimp-TrlogGimp= 2.28835740396 Tr(Sigma*G)/2-Phidc= -4.14680016401 = 8.73776515716 sum_i Sigma_oo(i)*n(i)/2= 4.41647439595 *n/2= 4.70795742395 :EORB -1.2191368687 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638806883 Ry :2S 001: 2S -38.327735406 Ry :2PP001: 2P* -31.796099187 Ry :2P 001: 2P -31.372029097 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 10.368457078 1.292240185 -10.287614761 0.000000000 :1S 002: 1S -2844.609233810 Ry :2S 002: 2S -451.594063969 Ry :2PP002: 2P* -425.808325314 Ry :2P 002: 2P -395.442993967 Ry :3S 002: 3S -95.598357624 Ry :3PP002: 3P* -84.732421896 Ry :3P 002: 3P -78.813905669 Ry :3DD002: 3D* -59.792203233 Ry :3D 002: 3D -58.526032770 Ry :4S 002: 4S -18.303455159 Ry :4PP002: 4P* -14.306607864 Ry :4P 002: 4P -13.048792588 Ry :4DD002: 4D* -6.500265788 Ry :4D 002: 4D -6.282127724 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.731621765 11.577245402 24.094542766 0.000000000 :1S 003: 1S -36.453355350 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.712867698 5.853921810 7.694431380 -16.021820829 :1S 004: 1S -36.456080838 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838164 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.608057 0.000000 8473.913961 8571.522018 :RTO002: 2 491.079560 0.000000 537553.499879 538044.579439 :RTO003: 3 14.975377 0.000000 304.060096 319.035473 :RTO004: 4 14.969097 0.000000 304.061486 319.030583 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3673885 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5420921 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901432 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326712 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293510 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06182 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3094239 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5412177 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899380 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327120 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293882 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007865 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002938 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000942 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000803 :DIS : CHARGE DISTANCE ( 0.0007865 for atom 1 spin 1) 0.0002670 :BIG check (qbig,qrms,qtot) 0.262D-03 0.270D-03 0.267D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.438165036584579E-009 20 :PLANE: INTERSTITIAL TOTAL 55.61522 DISTAN 0.289D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.184D-01 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.226D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 171 :INFO : Bounds 0.588D-01 0.200D+00 0.594D+00 0.588D-01 :DIRM : MEMORY 8/8 RESCALE 2.263 RED 4.237 PRED 0.851 NEXT 0.168 :INFO : DMIXM and Projections 0.588D-01 0.168D+00 :DIRP : |BROYD|= 0.271D-03 |PRATT|= 0.436D-03 ANGLE= 45.2 DEGREES :DIRB : |BROYD|= 0.592D-03 |PRATT|= 0.119D-02 ANGLE= 55.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3091894 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5412638 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899458 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327137 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293896 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74069946 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 2.494 -2.231 -1.115 0.000 partial forces :FOR003: 3.ATOM 29.325 -28.630 -6.344 0.000 partial forces :FOR004: 4.ATOM 27.684 -11.198 -18.695 17.075 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.115 0.000 -2.231 partial forces :FCA003: 3.ATOM -6.344 0.000 -28.630 partial forces :FCA004: 4.ATOM -11.198 -18.695 17.075 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.115141075 0.000000000 -2.231293656 partial forces :FGL003: 3.ATOM -6.344225061 0.000000000 -28.630392064 partial forces :FGL004: 4.ATOM -11.197938653 -18.694638315 17.074592500 partial forces ------- LaTiO3.scf0 -------- --------- :ITE194:194. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23799E+00 :EFG001: EFG = -3.37335 *10**21 V / m**2 V20 TOT/SRF= 2.55258 0.06131 V22 TOT/SRF= -0.19221 -0.01083 V22M TOT/SRF= 1.88758 0.02401 V21 TOT/SRF= -0.05883 0.00315 V21M TOT/SRF= -0.24404 -0.01145 -1.66594 1.88758 -0.05883 -3.37335 0.00000 0.00000 1.88758 -1.28152 -0.24404 0.00000 0.40451 0.00000 -0.05883 -0.24404 2.94746 0.00000 0.00000 2.96884 MAIN DIRECTIONS OF THE EFG 1.0000 0.9084 -0.0440 -0.9053 1.0000 -0.0770 -0.0256 0.1170 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.3 :ETA001: ASYMM. ETA = 0.76017 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25897E+00 :EFG002: EFG = -10.87335 *10**21 V / m**2 V20 TOT/SRF= 1.55446 0.00566 V22 TOT/SRF= -2.59885 -0.00723 V22M TOT/SRF= -9.63141 -0.03062 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49632 -9.63141 0.00000 -10.87335 0.00000 0.00000 -9.63141 1.70138 0.00000 0.00000 9.07841 0.00000 0.00000 0.00000 1.79494 0.00000 0.00000 1.79494 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7659 0.0000 0.7659 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.66985 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71714E+00 :EFG003: EFG = 1.42006 *10**21 V / m**2 V20 TOT/SRF= 1.22981 0.64330 V22 TOT/SRF= -0.15434 0.10626 V22M TOT/SRF= 0.15799 0.06221 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86437 0.15799 0.00000 -0.93089 0.00000 0.00000 0.15799 -0.55569 0.00000 0.00000 -0.48917 0.00000 0.00000 0.00000 1.42006 0.00000 0.00000 1.42006 MAIN DIRECTIONS OF THE EFG 1.0000 0.4211 0.0000 -0.4211 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.8 :ETA003: ASYMM. ETA = 0.31106 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71706E+00 :EFG004: EFG = -1.50223 *10**21 V / m**2 V20 TOT/SRF= 0.51280 0.15832 V22 TOT/SRF= 0.58833 0.29800 V22M TOT/SRF= -0.36509 0.05894 V21 TOT/SRF= 0.90844 0.55344 V21M TOT/SRF= 0.75775 -0.02870 0.29226 -0.36509 0.90844 1.42142 0.00000 0.00000 -0.36509 -0.88439 0.75775 0.00000 0.08081 0.00000 0.90844 0.75775 0.59213 0.00000 0.00000 -1.50223 MAIN DIRECTIONS OF THE EFG 0.7360 1.0000 0.4954 0.2121 -0.8196 1.0000 1.0000 -0.5621 -0.5767 :ANG004: ANGLE WITH OLD X-AXIS = 56.6 :ETA004: ASYMM. ETA = 0.89241 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 9.649262359 -3.465712052 9.005393054 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.426218278 -40.194045052 -30.450652410 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.608737870 -17.044333003 -26.364706721 33.083982863 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730198E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730198E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087485E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087485E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9127731E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9127731E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8146125E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8146125E-03 :DEN : DENSITY INTEGRAL = -29861.88402158 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92198 -0.92198 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31447 -0.31447 :VZERO:v0,v0c,v0x -1.81627 -0.92198 -0.89429 v5,v5c,v5x -1.81627 -0.92198 -0.89429 :VZERY:v0,v0c,v0x -1.23950 -0.31447 -0.92503 v5,v5c,v5x -1.23950 -0.31447 -0.92503 :VZERX:v0,v0c,v0x -1.85395 -0.95661 -0.89734 v5,v5c,v5x -1.85395 -0.95661 -0.89734 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5257 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 184 LOCAL ORBITAL :E1_0001: E( 1)= -1.7880 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 179 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 185 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 193 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6019 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 188 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6032 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 190 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4701074 -3.4697855 -3.4694892 -3.4691842 -1.7495218 :EIG00006: -1.7491932 -1.7447391 -1.7444279 -1.7346559 -1.7345569 :EIG00011: -1.7317099 -1.7299343 -1.7177652 -1.7151612 -1.7150428 :EIG00016: -1.7124031 -1.6526619 -1.6465038 -1.6449861 -1.6419372 :EIG00021: -0.7231369 -0.6788719 -0.6739442 -0.6598395 -0.6570081 :EIG00026: -0.6527067 -0.6376807 -0.6345998 -0.6218138 -0.6179600 :EIG00031: -0.6049321 -0.6032646 -0.4586220 -0.4569734 -0.4539951 :EIG00036: -0.4506825 -0.4391980 -0.4321827 -0.4301362 -0.4277130 :EIG00041: -0.4252130 -0.3979391 -0.3786938 -0.3765772 0.2629284 :EIG00046: 0.2637558 0.2750947 0.2882461 0.3222692 0.3241901 :EIG00051: 0.3266736 0.3513710 0.3530972 0.3568428 0.3613231 :EIG00056: 0.3640514 0.3748338 0.3795724 0.3855355 0.3903938 :EIG00061: 0.3951948 0.3982313 0.4060173 0.4256992 0.4462398 :EIG00066: 0.4506045 0.4536990 0.4666884 0.4716471 0.4742161 :EIG00071: 0.4911499 0.5031480 0.5074881 0.5101645 0.5156615 :EIG00076: 0.5200293 0.5319509 0.5422063 0.5468716 0.5504587 :EIG00081: 0.7719217 0.7752813 0.7809330 0.7975456 0.8555181 :EIG00086: 0.8655277 0.8793643 0.8838472 0.8909098 0.8922386 :EIG00091: 0.8952541 0.8959196 0.9012001 0.9026277 0.9046771 :EIG00096: 0.9105544 0.9123860 0.9150995 0.9174376 0.9202477 :EIG00101: 0.9204587 0.9225052 0.9236818 0.9255390 0.9260240 :EIG00106: 0.9293621 0.9317372 0.9319027 0.9336276 0.9348537 :EIG00111: 0.9353494 0.9365994 0.9378696 0.9407898 0.9415786 :EIG00116: 0.9425514 0.9441166 0.9464139 0.9486954 0.9562438 :EIG00121: 0.9573545 0.9704708 0.9787339 0.9803771 0.9875395 :EIG00126: 0.9973109 0.9980740 1.0031622 1.0154234 1.0240792 :EIG00131: 1.0615800 1.0707915 1.0829549 1.0843526 1.0887781 :EIG00136: 1.0959178 1.1121236 1.1207190 1.1397086 1.1682637 :EIG00141: 1.1741159 1.1856298 1.1871377 1.1900026 1.1984268 :EIG00146: 1.2023592 1.2134075 1.2178165 1.2202767 1.3605952 :EIG00151: 1.4330655 1.4346414 1.4929692 1.5251666 1.5647877 :EIG00156: 1.6579581 1.6631820 1.6923113 1.6977188 1.6988379 :EIG00161: 1.7074860 1.7125866 1.7272364 1.7559452 1.7776213 :EIG00166: 1.7824489 1.7872918 1.7910297 1.8018689 1.8269182 :EIG00171: 1.8410890 1.8625526 1.8735797 1.8865039 1.9159565 :EIG00176: 1.9336457 1.9501003 1.9567014 1.9665881 1.9916325 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541835 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9454 1.4795 0.0375 1.9805 1.9820 1.9829 0.2435 0.2742 0.4936 0.2884 0.1798 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4385 5.7787 -1.7149 0.0502 -0.5981 0.0056 -0.5887 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: 0.0852 0.3582 0.1667 0.3700 1.4293 0.6201 0.0319 0.3988 QXX QXY QYY QZZ UP TO R :VZZ001: -1.77800 1.92711 -1.26556 3.04356 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691863 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2206 0.3682 0.1682 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9430 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4494 0.2775 0.4548 0.3540 0.4338 0.1634 0.4653 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48631 -9.61397 1.69285 1.79346 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732652 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0050 0.0171 0.0041 1.3393 1.3298 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6909 -0.6235 0.0427 -0.8102 0.0065 -1.2710 0.0018 -1.5266 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: 0.0141 0.3961 3.9623 0.4087 0.0106 0.6071 0.0023 0.5783 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55288 0.08227 -0.02638 0.57926 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729347 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0039 0.0158 0.0039 1.3361 1.3360 1.3319 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8227 0.0061 -1.2966 0.0017 -1.5554 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: 0.0142 0.3921 3.9641 0.4093 0.0097 0.5928 0.0021 0.5606 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05794 -0.43454 -0.44537 0.38744 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.068011 :SUM : SUM OF EIGENVALUES = -75.071664923 :XSUM : SUM OF EIGENVALUES = -107.142037479 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24125655218 Phidc= 5.38805671619 Eimp-TrlogGimp= 2.28835740396 Tr(Sigma*G)/2-Phidc= -4.14680016401 = 8.73776515716 sum_i Sigma_oo(i)*n(i)/2= 4.41647439595 *n/2= 4.70795742395 :EORB -1.2191368687 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638742889 Ry :2S 001: 2S -38.327676576 Ry :2PP001: 2P* -31.796039527 Ry :2P 001: 2P -31.371969499 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 10.216714138 1.234728338 -10.141828913 0.000000000 :1S 002: 1S -2844.609257189 Ry :2S 002: 2S -451.594090495 Ry :2PP002: 2P* -425.808351287 Ry :2P 002: 2P -395.443020142 Ry :3S 002: 3S -95.598386991 Ry :3PP002: 3P* -84.732451147 Ry :3P 002: 3P -78.813934968 Ry :3DD002: 3D* -59.792232348 Ry :3D 002: 3D -58.526061915 Ry :4S 002: 4S -18.303480384 Ry :4PP002: 4P* -14.306632638 Ry :4P 002: 4P -13.048816829 Ry :4DD002: 4D* -6.500288899 Ry :4D 002: 4D -6.282150665 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.733888940 11.561656505 24.104541413 0.000000000 :1S 003: 1S -36.453351889 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.697653534 5.851846860 7.682864386 -16.010363233 :1S 004: 1S -36.456070804 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838166 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.607722 0.000000 8473.913863 8571.521585 :RTO002: 2 491.087223 0.000000 537553.500227 538044.587449 :RTO003: 3 14.975120 0.000000 304.060084 319.035205 :RTO004: 4 14.969064 0.000000 304.061473 319.030537 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3674560 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5418347 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902444 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326523 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293473 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06116 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3091894 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5412638 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899458 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327137 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293896 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004760 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003577 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000672 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000872 :DIS : CHARGE DISTANCE ( 0.0004760 for atom 1 spin 1) 0.0002151 :BIG check (qbig,qrms,qtot) 0.159D-03 0.193D-03 0.215D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.723503768051056E-009 20 :PLANE: INTERSTITIAL TOTAL 55.61444 DISTAN 0.272D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.176D-01 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.228D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 172 :INFO : Bounds 0.615D-01 0.200D+00 0.716D+00 0.615D-01 :DIRM : MEMORY 8/8 RESCALE 2.283 RED 0.956 PRED 0.168 NEXT 0.140 :INFO : DMIXM and Projections 0.615D-01 0.140D+00 :DIRP : |BROYD|= 0.484D-03 |PRATT|= 0.434D-03 ANGLE= 97.6 DEGREES :DIRB : |BROYD|= 0.135D-02 |PRATT|= 0.119D-02 ANGLE= 109.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3087587 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413429 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899433 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327323 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293960 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74094921 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 2.504 -2.231 -1.136 0.000 partial forces :FOR003: 3.ATOM 29.327 -28.632 -6.346 0.000 partial forces :FOR004: 4.ATOM 27.673 -11.192 -18.682 17.074 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.136 0.000 -2.231 partial forces :FCA003: 3.ATOM -6.346 0.000 -28.632 partial forces :FCA004: 4.ATOM -11.192 -18.682 17.074 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.136435859 0.000000000 -2.230983714 partial forces :FGL003: 3.ATOM -6.346110997 0.000000000 -28.632388547 partial forces :FGL004: 4.ATOM -11.192486143 -18.681842335 17.073619630 partial forces ------- LaTiO3.scf0 -------- --------- :ITE195:195. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23800E+00 :EFG001: EFG = -3.37284 *10**21 V / m**2 V20 TOT/SRF= 2.54994 0.06126 V22 TOT/SRF= -0.18778 -0.01072 V22M TOT/SRF= 1.88890 0.02404 V21 TOT/SRF= -0.05710 0.00319 V21M TOT/SRF= -0.24715 -0.01151 -1.65999 1.88890 -0.05710 -3.37284 0.00000 0.00000 1.88890 -1.28443 -0.24715 0.00000 0.40670 0.00000 -0.05710 -0.24715 2.94442 0.00000 0.00000 2.96615 MAIN DIRECTIONS OF THE EFG 1.0000 0.9107 -0.0441 -0.9076 1.0000 -0.0777 -0.0265 0.1179 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.4 :ETA001: ASYMM. ETA = 0.75884 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25895E+00 :EFG002: EFG = -10.87402 *10**21 V / m**2 V20 TOT/SRF= 1.55479 0.00566 V22 TOT/SRF= -2.59879 -0.00724 V22M TOT/SRF= -9.63193 -0.03062 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49645 -9.63193 0.00000 -10.87402 0.00000 0.00000 -9.63193 1.70113 0.00000 0.00000 9.07871 0.00000 0.00000 0.00000 1.79532 0.00000 0.00000 1.79532 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7659 0.0000 0.7659 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66980 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71715E+00 :EFG003: EFG = 1.42070 *10**21 V / m**2 V20 TOT/SRF= 1.23036 0.64325 V22 TOT/SRF= -0.15431 0.10625 V22M TOT/SRF= 0.15826 0.06222 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86466 0.15826 0.00000 -0.93138 0.00000 0.00000 0.15826 -0.55604 0.00000 0.00000 -0.48931 0.00000 0.00000 0.00000 1.42070 0.00000 0.00000 1.42070 MAIN DIRECTIONS OF THE EFG 1.0000 0.4216 0.0000 -0.4216 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.9 :ETA003: ASYMM. ETA = 0.31116 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71704E+00 :EFG004: EFG = -1.50211 *10**21 V / m**2 V20 TOT/SRF= 0.51295 0.15835 V22 TOT/SRF= 0.58902 0.29799 V22M TOT/SRF= -0.36472 0.05895 V21 TOT/SRF= 0.90832 0.55342 V21M TOT/SRF= 0.75746 -0.02870 0.29287 -0.36472 0.90832 1.42160 0.00000 0.00000 -0.36472 -0.88517 0.75746 0.00000 0.08051 0.00000 0.90832 0.75746 0.59230 0.00000 0.00000 -1.50211 MAIN DIRECTIONS OF THE EFG 0.7362 1.0000 0.4948 0.2120 -0.8190 1.0000 1.0000 -0.5626 -0.5762 :ANG004: ANGLE WITH OLD X-AXIS = 56.6 :ETA004: ASYMM. ETA = 0.89280 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 9.818952752 -3.537736223 9.159489918 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.438983827 -40.220622963 -30.436697882 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.633879679 -17.050129751 -26.387691282 33.097338244 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730210E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730210E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087610E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087610E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9128253E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9128253E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8145036E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8145036E-03 :DEN : DENSITY INTEGRAL = -29861.89096924 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92198 -0.92198 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31446 -0.31446 :VZERO:v0,v0c,v0x -1.81626 -0.92198 -0.89428 v5,v5c,v5x -1.81626 -0.92198 -0.89428 :VZERY:v0,v0c,v0x -1.23949 -0.31446 -0.92502 v5,v5c,v5x -1.23949 -0.31446 -0.92502 :VZERX:v0,v0c,v0x -1.85392 -0.95658 -0.89734 v5,v5c,v5x -1.85392 -0.95658 -0.89734 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5257 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 182 LOCAL ORBITAL :E1_0001: E( 1)= -1.7879 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 174 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 190 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 191 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 103 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6019 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 195 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 191 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4700460 -3.4697241 -3.4694278 -3.4691228 -1.7494584 :EIG00006: -1.7491294 -1.7446742 -1.7443633 -1.7346054 -1.7344992 :EIG00011: -1.7316647 -1.7298822 -1.7177114 -1.7151158 -1.7149824 :EIG00016: -1.7123493 -1.6526724 -1.6465120 -1.6449967 -1.6419477 :EIG00021: -0.7231507 -0.6788766 -0.6739462 -0.6598430 -0.6570038 :EIG00026: -0.6527104 -0.6376947 -0.6346081 -0.6218218 -0.6179537 :EIG00031: -0.6049440 -0.6032597 -0.4586349 -0.4569845 -0.4540058 :EIG00036: -0.4506936 -0.4392109 -0.4321925 -0.4301468 -0.4277216 :EIG00041: -0.4252215 -0.3979506 -0.3787045 -0.3765884 0.2629264 :EIG00046: 0.2637464 0.2750904 0.2882631 0.3222654 0.3242055 :EIG00051: 0.3266742 0.3513651 0.3530903 0.3568346 0.3613116 :EIG00056: 0.3640492 0.3748357 0.3795712 0.3855269 0.3903906 :EIG00061: 0.3951988 0.3982253 0.4060100 0.4257096 0.4462438 :EIG00066: 0.4506173 0.4536995 0.4666835 0.4716556 0.4742081 :EIG00071: 0.4911490 0.5031435 0.5074867 0.5101521 0.5156486 :EIG00076: 0.5200152 0.5319418 0.5421987 0.5468707 0.5504534 :EIG00081: 0.7719520 0.7753175 0.7809580 0.7975750 0.8555531 :EIG00086: 0.8655474 0.8793797 0.8838802 0.8909085 0.8922590 :EIG00091: 0.8952706 0.8959316 0.9012013 0.9026353 0.9046743 :EIG00096: 0.9105526 0.9123906 0.9150970 0.9174348 0.9202441 :EIG00101: 0.9204555 0.9225032 0.9236813 0.9255540 0.9260231 :EIG00106: 0.9293625 0.9317365 0.9319001 0.9336317 0.9348526 :EIG00111: 0.9353494 0.9366080 0.9378675 0.9407904 0.9415792 :EIG00116: 0.9425523 0.9441155 0.9464166 0.9487107 0.9562573 :EIG00121: 0.9573546 0.9704824 0.9787528 0.9803980 0.9875740 :EIG00126: 0.9973230 0.9980759 1.0031701 1.0154547 1.0240726 :EIG00131: 1.0615738 1.0707829 1.0829470 1.0843915 1.0887840 :EIG00136: 1.0959151 1.1121243 1.1207247 1.1397106 1.1682538 :EIG00141: 1.1741049 1.1856494 1.1871316 1.1900226 1.1984405 :EIG00146: 1.2023811 1.2133999 1.2178073 1.2202671 1.3605887 :EIG00151: 1.4330574 1.4346351 1.4929616 1.5251603 1.5647806 :EIG00156: 1.6579533 1.6631694 1.6923100 1.6977184 1.6988364 :EIG00161: 1.7074851 1.7125832 1.7272321 1.7559428 1.7776216 :EIG00166: 1.7824469 1.7872950 1.7910263 1.8018739 1.8269205 :EIG00171: 1.8410854 1.8625522 1.8735793 1.8865050 1.9159555 :EIG00176: 1.9336446 1.9500960 1.9566992 1.9665814 1.9916287 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541684 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4793 0.0375 1.9805 1.9820 1.9830 0.2435 0.2742 0.4936 0.2883 0.1797 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4385 5.7787 -1.7148 0.0502 -0.5981 0.0056 -0.5887 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: 0.0852 0.3582 0.1667 0.3700 1.4291 0.6201 0.0319 0.3988 QXX QXY QYY QZZ UP TO R :VZZ001: -1.77920 1.92604 -1.26486 3.04406 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691893 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2206 0.3682 0.1682 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9431 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4494 0.2775 0.4549 0.3540 0.4338 0.1634 0.4653 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48698 -9.61402 1.69255 1.79444 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732640 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0050 0.0171 0.0041 1.3393 1.3298 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6910 -0.6235 0.0427 -0.8102 0.0065 -1.2710 0.0018 -1.5265 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: 0.0141 0.3961 3.9623 0.4087 0.0106 0.6071 0.0023 0.5782 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55235 0.08229 -0.02549 0.57784 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729375 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3361 1.3360 1.3319 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8227 0.0061 -1.2966 0.0017 -1.5554 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: 0.0142 0.3921 3.9642 0.4093 0.0097 0.5928 0.0021 0.5606 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05765 -0.43466 -0.44499 0.38734 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.067518 :SUM : SUM OF EIGENVALUES = -75.070745567 :XSUM : SUM OF EIGENVALUES = -107.140734243 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24125655218 Phidc= 5.38805671619 Eimp-TrlogGimp= 2.28835740396 Tr(Sigma*G)/2-Phidc= -4.14680016401 = 8.73776515716 sum_i Sigma_oo(i)*n(i)/2= 4.41647439595 *n/2= 4.70795742395 :EORB -1.2191368687 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638637511 Ry :2S 001: 2S -38.327586044 Ry :2PP001: 2P* -31.795947129 Ry :2P 001: 2P -31.371877222 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 10.352202254 1.295671192 -10.270799758 0.000000000 :1S 002: 1S -2844.609244836 Ry :2S 002: 2S -451.594074789 Ry :2PP002: 2P* -425.808336102 Ry :2P 002: 2P -395.443004762 Ry :3S 002: 3S -95.598370191 Ry :3PP002: 3P* -84.732434353 Ry :3P 002: 3P -78.813918287 Ry :3DD002: 3D* -59.792215455 Ry :3D 002: 3D -58.526045039 Ry :4S 002: 4S -18.303473742 Ry :4PP002: 4P* -14.306626700 Ry :4P 002: 4P -13.048811781 Ry :4DD002: 4D* -6.500285603 Ry :4D 002: 4D -6.282147651 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.725406528 11.569724035 24.091260652 0.000000000 :1S 003: 1S -36.453330156 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.706923182 5.847977082 7.687798369 -16.020233931 :1S 004: 1S -36.456097224 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838164 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.607199 0.000000 8473.913701 8571.520900 :RTO002: 2 491.087786 0.000000 537553.498983 538044.586769 :RTO003: 3 14.975222 0.000000 304.060093 319.035315 :RTO004: 4 14.968961 0.000000 304.061496 319.030456 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3674803 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5416836 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902749 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326395 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293753 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06088 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3087587 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413429 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899433 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327323 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293960 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002597 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003416 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000910 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000628 :DIS : CHARGE DISTANCE ( 0.0003416 for atom 2 spin 1) 0.0001636 :BIG check (qbig,qrms,qtot) 0.114D-03 0.142D-03 0.164D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.706873806511299E-009 20 :PLANE: INTERSTITIAL TOTAL 55.61368 DISTAN 0.272D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.179D-01 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.230D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 173 :INFO : Bounds 0.605D-01 0.200D+00 0.102D+01 0.605D-01 :DIRM : MEMORY 8/8 RESCALE 2.300 RED 1.017 PRED 0.140 NEXT 0.098 :INFO : DMIXM and Projections 0.605D-01 0.981D-01 :DIRP : |BROYD|= 0.840D-03 |PRATT|= 0.429D-03 ANGLE= 137.7 DEGREES :DIRB : |BROYD|= 0.236D-02 |PRATT|= 0.119D-02 ANGLE= 130.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3091698 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413056 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899275 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327186 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293780 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74133400 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 2.502 -2.242 -1.111 0.000 partial forces :FOR003: 3.ATOM 29.345 -28.651 -6.345 0.000 partial forces :FOR004: 4.ATOM 27.691 -11.202 -18.700 17.077 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.111 0.000 -2.242 partial forces :FCA003: 3.ATOM -6.345 0.000 -28.651 partial forces :FCA004: 4.ATOM -11.202 -18.700 17.077 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.111309840 0.000000000 -2.242065031 partial forces :FGL003: 3.ATOM -6.345437230 0.000000000 -28.650898928 partial forces :FGL004: 4.ATOM -11.202152669 -18.699892913 17.077104313 partial forces ------- LaTiO3.scf0 -------- --------- :ITE196:196. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23800E+00 :EFG001: EFG = -3.37288 *10**21 V / m**2 V20 TOT/SRF= 2.54551 0.06116 V22 TOT/SRF= -0.18095 -0.01055 V22M TOT/SRF= 1.89188 0.02411 V21 TOT/SRF= -0.05311 0.00328 V21M TOT/SRF= -0.25272 -0.01164 -1.65061 1.89188 -0.05311 -3.37288 0.00000 0.00000 1.89188 -1.28870 -0.25272 0.00000 0.41127 0.00000 -0.05311 -0.25272 2.93931 0.00000 0.00000 2.96161 MAIN DIRECTIONS OF THE EFG 1.0000 0.9145 -0.0439 -0.9111 1.0000 -0.0790 -0.0281 0.1192 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.5 :ETA001: ASYMM. ETA = 0.75613 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25896E+00 :EFG002: EFG = -10.87430 *10**21 V / m**2 V20 TOT/SRF= 1.55570 0.00567 V22 TOT/SRF= -2.59847 -0.00725 V22M TOT/SRF= -9.63176 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49666 -9.63176 0.00000 -10.87430 0.00000 0.00000 -9.63176 1.70029 0.00000 0.00000 9.07793 0.00000 0.00000 0.00000 1.79637 0.00000 0.00000 1.79637 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7660 0.0000 0.7660 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66961 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71718E+00 :EFG003: EFG = 1.41984 *10**21 V / m**2 V20 TOT/SRF= 1.22962 0.64320 V22 TOT/SRF= -0.15490 0.10621 V22M TOT/SRF= 0.15867 0.06224 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86482 0.15867 0.00000 -0.93167 0.00000 0.00000 0.15867 -0.55502 0.00000 0.00000 -0.48817 0.00000 0.00000 0.00000 1.41984 0.00000 0.00000 1.41984 MAIN DIRECTIONS OF THE EFG 1.0000 0.4213 0.0000 -0.4213 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.8 :ETA003: ASYMM. ETA = 0.31235 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71704E+00 :EFG004: EFG = -1.50155 *10**21 V / m**2 V20 TOT/SRF= 0.51306 0.15842 V22 TOT/SRF= 0.58939 0.29799 V22M TOT/SRF= -0.36435 0.05895 V21 TOT/SRF= 0.90740 0.55344 V21M TOT/SRF= 0.75719 -0.02870 0.29318 -0.36435 0.90740 1.42092 0.00000 0.00000 -0.36435 -0.88561 0.75719 0.00000 0.08063 0.00000 0.90740 0.75719 0.59243 0.00000 0.00000 -1.50155 MAIN DIRECTIONS OF THE EFG 0.7361 1.0000 0.4941 0.2120 -0.8180 1.0000 1.0000 -0.5627 -0.5757 :ANG004: ANGLE WITH OLD X-AXIS = 56.6 :ETA004: ASYMM. ETA = 0.89260 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.289398191 -3.857385732 9.538987916 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.423912367 -40.137642492 -30.521149939 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.541854962 -17.010899933 -26.307587479 33.054510705 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730285E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730285E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087830E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087830E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9131628E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9131628E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8145289E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8145289E-03 :DEN : DENSITY INTEGRAL = -29861.90114003 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92200 -0.92200 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31449 -0.31449 :VZERO:v0,v0c,v0x -1.81627 -0.92200 -0.89428 v5,v5c,v5x -1.81627 -0.92200 -0.89428 :VZERY:v0,v0c,v0x -1.23951 -0.31449 -0.92502 v5,v5c,v5x -1.23951 -0.31449 -0.92502 :VZERX:v0,v0c,v0x -1.85391 -0.95656 -0.89735 v5,v5c,v5x -1.85391 -0.95656 -0.89735 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5256 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 185 LOCAL ORBITAL :E1_0001: E( 1)= -1.7879 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 175 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 190 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 195 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 99 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6018 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 195 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 194 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4700376 -3.4697158 -3.4694194 -3.4691144 -1.7494357 :EIG00006: -1.7491063 -1.7446502 -1.7443399 -1.7346118 -1.7344903 :EIG00011: -1.7316814 -1.7298868 -1.7177039 -1.7151235 -1.7149640 :EIG00016: -1.7123434 -1.6526625 -1.6465015 -1.6449868 -1.6419378 :EIG00021: -0.7231556 -0.6788727 -0.6739379 -0.6598366 -0.6569872 :EIG00026: -0.6527044 -0.6377021 -0.6346095 -0.6218230 -0.6179368 :EIG00031: -0.6049516 -0.6032458 -0.4586281 -0.4569766 -0.4539966 :EIG00036: -0.4506850 -0.4392021 -0.4321821 -0.4301370 -0.4277104 :EIG00041: -0.4252115 -0.3979458 -0.3786978 -0.3765818 0.2629290 :EIG00046: 0.2637441 0.2750863 0.2882886 0.3222520 0.3242217 :EIG00051: 0.3266679 0.3513674 0.3530916 0.3568323 0.3613049 :EIG00056: 0.3640539 0.3748447 0.3795747 0.3855240 0.3903944 :EIG00061: 0.3952127 0.3982242 0.4060109 0.4257291 0.4462573 :EIG00066: 0.4506399 0.4537109 0.4666884 0.4716780 0.4742096 :EIG00071: 0.4911593 0.5031494 0.5074957 0.5101458 0.5156400 :EIG00076: 0.5200070 0.5319406 0.5421985 0.5468793 0.5504555 :EIG00081: 0.7719621 0.7753344 0.7809533 0.7975719 0.8555717 :EIG00086: 0.8655420 0.8793874 0.8838997 0.8909200 0.8922700 :EIG00091: 0.8952867 0.8959431 0.9012141 0.9026385 0.9046888 :EIG00096: 0.9105663 0.9124081 0.9151116 0.9174500 0.9202591 :EIG00101: 0.9204719 0.9225187 0.9236971 0.9255748 0.9260380 :EIG00106: 0.9293781 0.9317507 0.9319144 0.9336395 0.9348679 :EIG00111: 0.9353638 0.9366251 0.9378825 0.9408043 0.9415943 :EIG00116: 0.9425666 0.9441300 0.9464319 0.9487205 0.9562571 :EIG00121: 0.9573658 0.9704947 0.9787551 0.9803986 0.9875873 :EIG00126: 0.9973290 0.9980854 1.0031808 1.0154755 1.0240834 :EIG00131: 1.0615822 1.0707908 1.0829566 1.0844124 1.0888005 :EIG00136: 1.0959248 1.1121288 1.1207332 1.1397148 1.1682621 :EIG00141: 1.1741139 1.1856395 1.1871373 1.1900066 1.1984500 :EIG00146: 1.2023979 1.2134065 1.2178119 1.2202737 1.3605962 :EIG00151: 1.4330655 1.4346448 1.4929679 1.5251676 1.5647865 :EIG00156: 1.6579640 1.6631722 1.6923185 1.6977267 1.6988443 :EIG00161: 1.7074934 1.7125890 1.7272446 1.7559470 1.7776270 :EIG00166: 1.7824598 1.7873058 1.7910311 1.8018838 1.8269332 :EIG00171: 1.8410829 1.8625603 1.8735881 1.8865162 1.9159630 :EIG00176: 1.9336547 1.9501001 1.9567075 1.9665877 1.9916315 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541694 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4793 0.0375 1.9805 1.9820 1.9830 0.2435 0.2742 0.4936 0.2883 0.1797 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4384 5.7788 -1.7148 0.0502 -0.5981 0.0056 -0.5887 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: 0.0852 0.3581 0.1667 0.3701 1.4291 0.6201 0.0319 0.3988 QXX QXY QYY QZZ UP TO R :VZZ001: -1.78234 1.92443 -1.26367 3.04601 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691874 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2206 0.3682 0.1682 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9431 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4493 0.2775 0.4549 0.3540 0.4338 0.1634 0.4653 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48758 -9.61401 1.69220 1.79538 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732601 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0050 0.0171 0.0041 1.3393 1.3298 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6910 -0.6234 0.0427 -0.8102 0.0065 -1.2709 0.0018 -1.5265 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: 0.0141 0.3960 3.9622 0.4087 0.0106 0.6071 0.0023 0.5782 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55212 0.08227 -0.02531 0.57743 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729415 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3361 1.3360 1.3319 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8227 0.0061 -1.2966 0.0017 -1.5554 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: 0.0142 0.3920 3.9642 0.4093 0.0097 0.5928 0.0021 0.5606 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05761 -0.43471 -0.44528 0.38767 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.067418 :SUM : SUM OF EIGENVALUES = -75.069869144 :XSUM : SUM OF EIGENVALUES = -107.139444182 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24125655218 Phidc= 5.38805671619 Eimp-TrlogGimp= 2.28835740396 Tr(Sigma*G)/2-Phidc= -4.14680016401 = 8.73776515716 sum_i Sigma_oo(i)*n(i)/2= 4.41647439595 *n/2= 4.70795742395 :EORB -1.2191368687 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638535619 Ry :2S 001: 2S -38.327546875 Ry :2PP001: 2P* -31.795900891 Ry :2P 001: 2P -31.371831447 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 10.723293722 1.567972317 -10.608038983 0.000000000 :1S 002: 1S -2844.609184421 Ry :2S 002: 2S -451.594019905 Ry :2PP002: 2P* -425.808280031 Ry :2P 002: 2P -395.442949121 Ry :3S 002: 3S -95.598327804 Ry :3PP002: 3P* -84.732391324 Ry :3P 002: 3P -78.813875982 Ry :3DD002: 3D* -59.792171250 Ry :3D 002: 3D -58.526001078 Ry :4S 002: 4S -18.303449372 Ry :4PP002: 4P* -14.306602888 Ry :4P 002: 4P -13.048788840 Ry :4DD002: 4D* -6.500264109 Ry :4D 002: 4D -6.282126421 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.730644288 11.536286580 24.113096773 0.000000000 :1S 003: 1S -36.453291143 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.683292169 5.839716185 7.670470595 -16.003968320 :1S 004: 1S -36.456119825 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838162 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.607038 0.000000 8473.912935 8571.519973 :RTO002: 2 491.086797 0.000000 537553.495178 538044.581975 :RTO003: 3 14.975192 0.000000 304.060079 319.035271 :RTO004: 4 14.969030 0.000000 304.061503 319.030533 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3673750 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5416937 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902552 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326011 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294150 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06089 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3091698 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413056 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899275 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327186 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293780 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002898 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002616 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001158 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000782 :DIS : CHARGE DISTANCE ( 0.0002898 for atom 1 spin 1) 0.0001648 :BIG check (qbig,qrms,qtot) 0.966D-04 0.133D-03 0.165D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.842833990527137E-009 20 :PLANE: INTERSTITIAL TOTAL 55.61505 DISTAN 0.297D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.195D-01 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.234D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 174 :INFO : Bounds 0.556D-01 0.200D+00 0.109D+01 0.556D-01 :DIRM : MEMORY 8/8 RESCALE 2.336 RED 1.088 PRED 0.098 NEXT 0.092 :INFO : DMIXM and Projections 0.556D-01 0.922D-01 :DIRP : |BROYD|= 0.217D-03 |PRATT|= 0.439D-03 ANGLE= 143.4 DEGREES :DIRB : |BROYD|= 0.585D-03 |PRATT|= 0.120D-02 ANGLE= 135.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3093355 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5412893 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899305 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326968 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293748 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74145739 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 2.527 -2.289 -1.069 0.000 partial forces :FOR003: 3.ATOM 29.310 -28.601 -6.408 0.000 partial forces :FOR004: 4.ATOM 27.620 -11.171 -18.637 17.051 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.069 0.000 -2.289 partial forces :FCA003: 3.ATOM -6.408 0.000 -28.601 partial forces :FCA004: 4.ATOM -11.171 -18.637 17.051 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.069051067 0.000000000 -2.289413415 partial forces :FGL003: 3.ATOM -6.408053166 0.000000000 -28.601355912 partial forces :FGL004: 4.ATOM -11.171183748 -18.637116884 17.050542385 partial forces ------- LaTiO3.scf0 -------- --------- :ITE197:197. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23800E+00 :EFG001: EFG = -3.37268 *10**21 V / m**2 V20 TOT/SRF= 2.54450 0.06114 V22 TOT/SRF= -0.17985 -0.01052 V22M TOT/SRF= 1.89232 0.02412 V21 TOT/SRF= -0.05223 0.00330 V21M TOT/SRF= -0.25375 -0.01167 -1.64892 1.89232 -0.05223 -3.37268 0.00000 0.00000 1.89232 -1.28921 -0.25375 0.00000 0.41215 0.00000 -0.05223 -0.25375 2.93813 0.00000 0.00000 2.96053 MAIN DIRECTIONS OF THE EFG 1.0000 0.9151 -0.0439 -0.9117 1.0000 -0.0792 -0.0284 0.1194 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.5 :ETA001: ASYMM. ETA = 0.75559 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25896E+00 :EFG002: EFG = -10.87405 *10**21 V / m**2 V20 TOT/SRF= 1.55584 0.00566 V22 TOT/SRF= -2.59836 -0.00725 V22M TOT/SRF= -9.63145 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49662 -9.63145 0.00000 -10.87405 0.00000 0.00000 -9.63145 1.70010 0.00000 0.00000 9.07753 0.00000 0.00000 0.00000 1.79653 0.00000 0.00000 1.79653 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7660 0.0000 0.7660 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66958 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71718E+00 :EFG003: EFG = 1.41867 *10**21 V / m**2 V20 TOT/SRF= 1.22860 0.64318 V22 TOT/SRF= -0.15544 0.10620 V22M TOT/SRF= 0.15872 0.06224 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86477 0.15872 0.00000 -0.93149 0.00000 0.00000 0.15872 -0.55390 0.00000 0.00000 -0.48718 0.00000 0.00000 0.00000 1.41867 0.00000 0.00000 1.41867 MAIN DIRECTIONS OF THE EFG 1.0000 0.4204 0.0000 -0.4204 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.8 :ETA003: ASYMM. ETA = 0.31319 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71705E+00 :EFG004: EFG = -1.50134 *10**21 V / m**2 V20 TOT/SRF= 0.51291 0.15842 V22 TOT/SRF= 0.58896 0.29799 V22M TOT/SRF= -0.36452 0.05895 V21 TOT/SRF= 0.90685 0.55344 V21M TOT/SRF= 0.75736 -0.02870 0.29283 -0.36452 0.90685 1.42021 0.00000 0.00000 -0.36452 -0.88508 0.75736 0.00000 0.08113 0.00000 0.90685 0.75736 0.59226 0.00000 0.00000 -1.50134 MAIN DIRECTIONS OF THE EFG 0.7358 1.0000 0.4942 0.2122 -0.8180 1.0000 1.0000 -0.5622 -0.5758 :ANG004: ANGLE WITH OLD X-AXIS = 56.6 :ETA004: ASYMM. ETA = 0.89192 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.248430444 -3.796338381 9.519356148 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.412895037 -40.102040765 -30.549735065 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.497189439 -16.997785556 -26.268388122 33.030914588 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730263E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730263E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087810E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087810E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9132955E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9132955E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8145951E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8145951E-03 :DEN : DENSITY INTEGRAL = -29861.90055251 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92201 -0.92201 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31449 -0.31449 :VZERO:v0,v0c,v0x -1.81628 -0.92201 -0.89428 v5,v5c,v5x -1.81628 -0.92201 -0.89428 :VZERY:v0,v0c,v0x -1.23951 -0.31449 -0.92502 v5,v5c,v5x -1.23951 -0.31449 -0.92502 :VZERX:v0,v0c,v0x -1.85391 -0.95656 -0.89735 v5,v5c,v5x -1.85391 -0.95656 -0.89735 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5256 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 187 LOCAL ORBITAL :E1_0001: E( 1)= -1.7879 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 172 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 105 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 186 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 198 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6018 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 188 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 191 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4700406 -3.4697187 -3.4694224 -3.4691174 -1.7494333 :EIG00006: -1.7491037 -1.7446476 -1.7443375 -1.7346179 -1.7344937 :EIG00011: -1.7316892 -1.7298925 -1.7177078 -1.7151300 -1.7149661 :EIG00016: -1.7123477 -1.6526605 -1.6464996 -1.6449848 -1.6419359 :EIG00021: -0.7231509 -0.6788717 -0.6739381 -0.6598365 -0.6569907 :EIG00026: -0.6527045 -0.6376974 -0.6346075 -0.6218204 -0.6179408 :EIG00031: -0.6049478 -0.6032494 -0.4586248 -0.4569744 -0.4539945 :EIG00036: -0.4506831 -0.4391989 -0.4321798 -0.4301344 -0.4277089 :EIG00041: -0.4252103 -0.3979435 -0.3786949 -0.3765788 0.2629311 :EIG00046: 0.2637479 0.2750902 0.2882866 0.3222544 0.3242216 :EIG00051: 0.3266700 0.3513698 0.3530946 0.3568362 0.3613075 :EIG00056: 0.3640548 0.3748431 0.3795765 0.3855274 0.3903949 :EIG00061: 0.3952123 0.3982249 0.4060139 0.4257234 0.4462539 :EIG00066: 0.4506360 0.4537089 0.4666878 0.4716722 0.4742115 :EIG00071: 0.4911569 0.5031492 0.5074940 0.5101500 0.5156448 :EIG00076: 0.5200118 0.5319424 0.5421997 0.5468794 0.5504567 :EIG00081: 0.7719620 0.7753353 0.7809511 0.7975691 0.8555714 :EIG00086: 0.8655381 0.8793856 0.8839007 0.8909193 0.8922693 :EIG00091: 0.8952865 0.8959424 0.9012133 0.9026365 0.9046879 :EIG00096: 0.9105655 0.9124082 0.9151105 0.9174490 0.9202586 :EIG00101: 0.9204712 0.9225178 0.9236965 0.9255747 0.9260368 :EIG00106: 0.9293771 0.9317493 0.9319137 0.9336376 0.9348666 :EIG00111: 0.9353625 0.9366242 0.9378815 0.9408032 0.9415934 :EIG00116: 0.9425653 0.9441285 0.9464305 0.9487194 0.9562541 :EIG00121: 0.9573655 0.9704925 0.9787543 0.9803976 0.9875875 :EIG00126: 0.9973289 0.9980867 1.0031828 1.0154761 1.0240852 :EIG00131: 1.0615832 1.0707924 1.0829580 1.0844133 1.0888043 :EIG00136: 1.0959278 1.1121298 1.1207347 1.1397141 1.1682645 :EIG00141: 1.1741165 1.1856383 1.1871405 1.1900041 1.1984512 :EIG00146: 1.2023989 1.2134092 1.2178148 1.2202764 1.3605986 :EIG00151: 1.4330674 1.4346469 1.4929698 1.5251692 1.5647880 :EIG00156: 1.6579646 1.6631760 1.6923189 1.6977282 1.6988449 :EIG00161: 1.7074933 1.7125902 1.7272472 1.7559478 1.7776281 :EIG00166: 1.7824630 1.7873080 1.7910313 1.8018855 1.8269363 :EIG00171: 1.8410832 1.8625598 1.8735876 1.8865164 1.9159649 :EIG00176: 1.9336568 1.9501012 1.9567095 1.9665903 1.9916331 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.536966 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4745 0.0375 1.9805 1.9821 1.9830 0.2415 0.2739 0.4952 0.2881 0.1759 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4384 5.7788 -1.7148 0.0502 -0.5981 0.0056 -0.5887 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: 0.0852 0.3586 0.1667 0.3695 1.4243 0.6187 0.0319 0.3990 QXX QXY QYY QZZ UP TO R :VZZ001: -1.85669 1.95197 -1.26719 3.12388 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691887 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2206 0.3682 0.1682 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9430 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4495 0.2775 0.4553 0.3540 0.4337 0.1634 0.4656 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48362 -9.61493 1.68980 1.79383 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732529 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0049 0.0171 0.0041 1.3392 1.3298 1.3359 0.0051 0.0024 0.0015 0.0029 0.0052 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: 1.6910 -0.6234 0.0427 -0.8102 0.0065 -1.2709 0.0018 -1.5265 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: 0.0141 0.3963 3.9622 0.4078 0.0106 0.6066 0.0023 0.5771 QXX QXY QYY QZZ UP TO R :VZZ003: -0.54446 0.07946 -0.03126 0.57571 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729365 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3361 1.3360 1.3319 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8227 0.0061 -1.2966 0.0017 -1.5554 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: 0.0142 0.3927 3.9642 0.4098 0.0097 0.5920 0.0021 0.5594 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05620 -0.43495 -0.44346 0.38727 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.044395 :SUM : SUM OF EIGENVALUES = -75.090138701 :XSUM : SUM OF EIGENVALUES = -107.121053581 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24141222602 Phidc= 5.38961394078 Eimp-TrlogGimp= 2.21978756255 Tr(Sigma*G)/2-Phidc= -4.14820171476 = 8.73724272015 sum_i Sigma_oo(i)*n(i)/2= 4.40763585059 *n/2= 4.70903651685 :EORB -1.21954891706 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638519364 Ry :2S 001: 2S -38.327544128 Ry :2PP001: 2P* -31.795896605 Ry :2P 001: 2P -31.371827266 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 10.701862363 1.509162964 -10.594917894 0.000000000 :1S 002: 1S -2844.609185351 Ry :2S 002: 2S -451.594024161 Ry :2PP002: 2P* -425.808283705 Ry :2P 002: 2P -395.442953010 Ry :3S 002: 3S -95.598335436 Ry :3PP002: 3P* -84.732398812 Ry :3P 002: 3P -78.813883559 Ry :3DD002: 3D* -59.792178546 Ry :3D 002: 3D -58.526008417 Ry :4S 002: 4S -18.303454679 Ry :4PP002: 4P* -14.306607870 Ry :4P 002: 4P -13.048793451 Ry :4DD002: 4D* -6.500267936 Ry :4D 002: 4D -6.282130130 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.735615683 11.519422461 24.126666825 0.000000000 :1S 003: 1S -36.453310062 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.667220152 5.838232947 7.659216595 -15.991139590 :1S 004: 1S -36.456106233 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838163 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.607187 0.000000 8473.912750 8571.519938 :RTO002: 2 491.083888 0.000000 537553.495135 538044.579022 :RTO003: 3 14.975258 0.000000 304.060081 319.035339 :RTO004: 4 14.969171 0.000000 304.061487 319.030658 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3640545 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5369659 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902685 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7325287 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293649 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.03803 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3093355 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5412893 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899305 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326968 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293748 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0038362 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002693 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001582 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000605 :DIS : CHARGE DISTANCE ( 0.0038362 for atom 1 spin 1) 0.0008770 :BIG check (qbig,qrms,qtot) 0.128D-02 0.122D-02 0.877D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.305182029796722E-008 20 :PLANE: INTERSTITIAL TOTAL 55.61543 DISTAN 0.654D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.429D-01 % :REDuction and DMIX in Broyd: 1.0974 0.2000 :INFO : Dynamic rescale 0.237D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 175 :INFO : Bounds 0.278D-01 0.200D+00 0.147D+01 0.278D-01 :DIRM : MEMORY 8/8 RESCALE 2.367 RED 2.199 PRED 0.092 NEXT 0.068 :INFO : DMIXM and Projections 0.278D-01 0.682D-01 :DIRP : |BROYD|= 0.967D-03 |PRATT|= 0.489D-03 ANGLE= 101.3 DEGREES :DIRB : |BROYD|= 0.227D-02 |PRATT|= 0.132D-02 ANGLE= 87.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.028 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3084900 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413933 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899683 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327172 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293994 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.76220666 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 2.527 -2.287 -1.076 0.000 partial forces :FOR003: 3.ATOM 29.295 -28.583 -6.423 0.000 partial forces :FOR004: 4.ATOM 27.590 -11.160 -18.609 17.040 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.076 0.000 -2.287 partial forces :FCA003: 3.ATOM -6.423 0.000 -28.583 partial forces :FCA004: 4.ATOM -11.160 -18.609 17.040 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.075561746 0.000000000 -2.287175417 partial forces :FGL003: 3.ATOM -6.423068240 0.000000000 -28.582618304 partial forces :FGL004: 4.ATOM -11.159552609 -18.609171527 17.039774998 partial forces ------- LaTiO3.scf0 -------- --------- :ITE198:198. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23800E+00 :EFG001: EFG = -3.36941 *10**21 V / m**2 V20 TOT/SRF= 2.54567 0.06116 V22 TOT/SRF= -0.18446 -0.01065 V22M TOT/SRF= 1.88816 0.02402 V21 TOT/SRF= -0.05586 0.00322 V21M TOT/SRF= -0.24905 -0.01155 -1.65420 1.88816 -0.05586 -3.36941 0.00000 0.00000 1.88816 -1.28529 -0.24905 0.00000 0.40797 0.00000 -0.05586 -0.24905 2.93949 0.00000 0.00000 2.96144 MAIN DIRECTIONS OF THE EFG 1.0000 0.9124 -0.0441 -0.9092 1.0000 -0.0783 -0.0270 0.1185 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.4 :ETA001: ASYMM. ETA = 0.75784 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25894E+00 :EFG002: EFG = -10.87431 *10**21 V / m**2 V20 TOT/SRF= 1.55525 0.00566 V22 TOT/SRF= -2.59850 -0.00725 V22M TOT/SRF= -9.63203 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49643 -9.63203 0.00000 -10.87431 0.00000 0.00000 -9.63203 1.70058 0.00000 0.00000 9.07846 0.00000 0.00000 0.00000 1.79585 0.00000 0.00000 1.79585 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7660 0.0000 0.7660 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66971 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71714E+00 :EFG003: EFG = 1.42054 *10**21 V / m**2 V20 TOT/SRF= 1.23022 0.64322 V22 TOT/SRF= -0.15424 0.10622 V22M TOT/SRF= 0.15837 0.06223 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86451 0.15837 0.00000 -0.93134 0.00000 0.00000 0.15837 -0.55603 0.00000 0.00000 -0.48920 0.00000 0.00000 0.00000 1.42054 0.00000 0.00000 1.42054 MAIN DIRECTIONS OF THE EFG 1.0000 0.4220 0.0000 -0.4220 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.9 :ETA003: ASYMM. ETA = 0.31125 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71704E+00 :EFG004: EFG = -1.50189 *10**21 V / m**2 V20 TOT/SRF= 0.51290 0.15839 V22 TOT/SRF= 0.58920 0.29797 V22M TOT/SRF= -0.36457 0.05895 V21 TOT/SRF= 0.90802 0.55342 V21M TOT/SRF= 0.75733 -0.02869 0.29308 -0.36457 0.90802 1.42134 0.00000 0.00000 -0.36457 -0.88532 0.75733 0.00000 0.08055 0.00000 0.90802 0.75733 0.59225 0.00000 0.00000 -1.50189 MAIN DIRECTIONS OF THE EFG 0.7363 1.0000 0.4945 0.2120 -0.8187 1.0000 1.0000 -0.5628 -0.5761 :ANG004: ANGLE WITH OLD X-AXIS = 56.6 :ETA004: ASYMM. ETA = 0.89274 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 9.810699374 -3.447281062 9.185100734 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.443789522 -40.224352141 -30.439733838 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.625187293 -17.050858219 -26.379578388 33.091445928 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730178E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730178E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087746E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087746E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9128906E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9128906E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8144678E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8144678E-03 :DEN : DENSITY INTEGRAL = -29861.90092305 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92198 -0.92198 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31445 -0.31445 :VZERO:v0,v0c,v0x -1.81625 -0.92198 -0.89427 v5,v5c,v5x -1.81625 -0.92198 -0.89427 :VZERY:v0,v0c,v0x -1.23947 -0.31445 -0.92502 v5,v5c,v5x -1.23947 -0.31445 -0.92502 :VZERX:v0,v0c,v0x -1.85389 -0.95655 -0.89734 v5,v5c,v5x -1.85389 -0.95655 -0.89734 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5256 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 184 LOCAL ORBITAL :E1_0001: E( 1)= -1.7879 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 178 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 189 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 195 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6019 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 191 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 195 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4699887 -3.4696668 -3.4693705 -3.4690655 -1.7493887 :EIG00006: -1.7490594 -1.7446033 -1.7442926 -1.7345566 -1.7344463 :EIG00011: -1.7316194 -1.7298321 -1.7176741 -1.7150832 -1.7149405 :EIG00016: -1.7123119 -1.6526671 -1.6465052 -1.6449913 -1.6419423 :EIG00021: -0.7231541 -0.6788832 -0.6739527 -0.6598495 -0.6570136 :EIG00026: -0.6527176 -0.6376988 -0.6346147 -0.6218263 -0.6179635 :EIG00031: -0.6049491 -0.6032700 -0.4586333 -0.4569834 -0.4540042 :EIG00036: -0.4506922 -0.4392078 -0.4321902 -0.4301444 -0.4277197 :EIG00041: -0.4252211 -0.3979506 -0.3787032 -0.3765869 0.2629235 :EIG00046: 0.2637443 0.2750910 0.2882609 0.3222685 0.3242087 :EIG00051: 0.3266774 0.3513618 0.3530877 0.3568335 0.3613057 :EIG00056: 0.3640459 0.3748303 0.3795697 0.3855245 0.3903857 :EIG00061: 0.3951928 0.3982181 0.4060073 0.4257004 0.4462347 :EIG00066: 0.4506085 0.4536898 0.4666739 0.4716432 0.4742010 :EIG00071: 0.4911384 0.5031350 0.5074771 0.5101474 0.5156442 :EIG00076: 0.5200105 0.5319343 0.5421900 0.5468625 0.5504466 :EIG00081: 0.7719784 0.7753511 0.7809860 0.7976051 0.8555856 :EIG00086: 0.8655675 0.8793945 0.8839146 0.8909160 0.8922854 :EIG00091: 0.8952938 0.8959525 0.9012128 0.9026516 0.9046853 :EIG00096: 0.9105635 0.9124071 0.9151077 0.9174464 0.9202548 :EIG00101: 0.9204670 0.9225148 0.9236942 0.9255760 0.9260361 :EIG00106: 0.9293764 0.9317492 0.9319114 0.9336484 0.9348653 :EIG00111: 0.9353630 0.9366270 0.9378798 0.9408033 0.9415919 :EIG00116: 0.9425657 0.9441275 0.9464307 0.9487308 0.9562745 :EIG00121: 0.9573634 0.9704951 0.9787755 0.9804227 0.9876060 :EIG00126: 0.9973375 0.9980842 1.0031828 1.0154814 1.0240736 :EIG00131: 1.0615712 1.0707812 1.0829458 1.0844230 1.0887973 :EIG00136: 1.0959202 1.1121305 1.1207347 1.1397176 1.1682545 :EIG00141: 1.1741048 1.1856743 1.1871358 1.1900490 1.1984549 :EIG00146: 1.2023996 1.2134019 1.2178087 1.2202681 1.3605871 :EIG00151: 1.4330541 1.4346328 1.4929594 1.5251571 1.5647773 :EIG00156: 1.6579499 1.6631675 1.6923095 1.6977198 1.6988351 :EIG00161: 1.7074829 1.7125829 1.7272333 1.7559418 1.7776210 :EIG00166: 1.7824483 1.7872990 1.7910222 1.8018785 1.8269264 :EIG00171: 1.8410837 1.8625507 1.8735776 1.8865062 1.9159561 :EIG00176: 1.9336455 1.9500922 1.9566986 1.9665787 1.9916286 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.536843 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4744 0.0375 1.9805 1.9821 1.9830 0.2414 0.2738 0.4951 0.2881 0.1759 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4384 5.7789 -1.7148 0.0502 -0.5981 0.0056 -0.5887 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: 0.0852 0.3587 0.1667 0.3695 1.4242 0.6187 0.0319 0.3990 QXX QXY QYY QZZ UP TO R :VZZ001: -1.85426 1.95352 -1.26816 3.12241 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691888 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1682 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9430 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4495 0.2775 0.4553 0.3540 0.4337 0.1634 0.4656 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48356 -9.61496 1.69040 1.79317 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732594 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0050 0.0171 0.0041 1.3392 1.3299 1.3359 0.0051 0.0024 0.0015 0.0029 0.0052 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: 1.6910 -0.6235 0.0427 -0.8102 0.0065 -1.2709 0.0018 -1.5265 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: 0.0141 0.3964 3.9623 0.4078 0.0106 0.6066 0.0023 0.5772 QXX QXY QYY QZZ UP TO R :VZZ003: -0.54438 0.07951 -0.03083 0.57520 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729368 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3361 1.3360 1.3319 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8227 0.0061 -1.2966 0.0017 -1.5553 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: 0.0142 0.3927 3.9642 0.4098 0.0097 0.5920 0.0021 0.5593 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05594 -0.43495 -0.44275 0.38680 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.044037 :SUM : SUM OF EIGENVALUES = -75.090082670 :XSUM : SUM OF EIGENVALUES = -107.121301384 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24141222602 Phidc= 5.38961394078 Eimp-TrlogGimp= 2.21978756255 Tr(Sigma*G)/2-Phidc= -4.14820171476 = 8.73724272015 sum_i Sigma_oo(i)*n(i)/2= 4.40763585059 *n/2= 4.70903651685 :EORB -1.21954891706 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638465519 Ry :2S 001: 2S -38.327478238 Ry :2PP001: 2P* -31.795831938 Ry :2P 001: 2P -31.371762510 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 10.357500522 1.213874399 -10.286122983 0.000000000 :1S 002: 1S -2844.609221558 Ry :2S 002: 2S -451.594050604 Ry :2PP002: 2P* -425.808312161 Ry :2P 002: 2P -395.442980744 Ry :3S 002: 3S -95.598345412 Ry :3PP002: 3P* -84.732409570 Ry :3P 002: 3P -78.813893578 Ry :3DD002: 3D* -59.792190648 Ry :3D 002: 3D -58.526020242 Ry :4S 002: 4S -18.303454715 Ry :4PP002: 4P* -14.306608019 Ry :4P 002: 4P -13.048793545 Ry :4DD002: 4D* -6.500268357 Ry :4D 002: 4D -6.282130560 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.722442856 11.569163949 24.088241897 0.000000000 :1S 003: 1S -36.453366700 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.708769900 5.847537067 7.688254289 -16.022332146 :1S 004: 1S -36.456105368 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838162 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.606687 0.000000 8473.912952 8571.519639 :RTO002: 2 491.093100 0.000000 537553.498238 538044.591339 :RTO003: 3 14.975258 0.000000 304.060125 319.035383 :RTO004: 4 14.969186 0.000000 304.061505 319.030691 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3641117 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5368426 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902698 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7325941 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293684 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.03789 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3084900 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413933 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899683 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327172 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293994 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0040403 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003038 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001220 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000858 :DIS : CHARGE DISTANCE ( 0.0040403 for atom 1 spin 1) 0.0009275 :BIG check (qbig,qrms,qtot) 0.135D-02 0.128D-02 0.928D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.423968912030429E-008 20 :PLANE: INTERSTITIAL TOTAL 55.61342 DISTAN 0.665D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.433D-01 % :REDuction and DMIX in Broyd: 1.0973 0.2000 :INFO : Dynamic rescale 0.239D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 176 :INFO : Bounds 0.275D-01 0.200D+00 0.297D+01 0.275D-01 :DIRM : MEMORY 8/8 RESCALE 2.390 RED 1.011 PRED 0.068 NEXT 0.034 :INFO : DMIXM and Projections 0.275D-01 0.337D-01 :DIRP : |BROYD|= 0.314D-02 |PRATT|= 0.497D-03 ANGLE= 60.4 DEGREES :DIRB : |BROYD|= 0.626D-02 |PRATT|= 0.132D-02 ANGLE= 74.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.027 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3119725 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5408797 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6898749 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326263 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293130 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.76244536 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 2.490 -2.233 -1.101 0.000 partial forces :FOR003: 3.ATOM 29.351 -28.655 -6.351 0.000 partial forces :FOR004: 4.ATOM 27.681 -11.203 -18.691 17.069 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.101 0.000 -2.233 partial forces :FCA003: 3.ATOM -6.351 0.000 -28.655 partial forces :FCA004: 4.ATOM -11.203 -18.691 17.069 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.101022249 0.000000000 -2.233406663 partial forces :FGL003: 3.ATOM -6.351491941 0.000000000 -28.655188192 partial forces :FGL004: 4.ATOM -11.203321152 -18.691324099 17.069113782 partial forces ------- LaTiO3.scf0 -------- --------- :ITE199:199. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23797E+00 :EFG001: EFG = -3.37371 *10**21 V / m**2 V20 TOT/SRF= 2.54284 0.06107 V22 TOT/SRF= -0.17844 -0.01045 V22M TOT/SRF= 1.89429 0.02419 V21 TOT/SRF= -0.04931 0.00336 V21M TOT/SRF= -0.25592 -0.01175 -1.64655 1.89429 -0.04931 -3.37371 0.00000 0.00000 1.89429 -1.28967 -0.25592 0.00000 0.41498 0.00000 -0.04931 -0.25592 2.93621 0.00000 0.00000 2.95873 MAIN DIRECTIONS OF THE EFG 1.0000 0.9160 -0.0435 -0.9125 1.0000 -0.0796 -0.0292 0.1194 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.5 :ETA001: ASYMM. ETA = 0.75399 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25904E+00 :EFG002: EFG = -10.87304 *10**21 V / m**2 V20 TOT/SRF= 1.55660 0.00564 V22 TOT/SRF= -2.59845 -0.00724 V22M TOT/SRF= -9.62993 -0.03060 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49715 -9.62993 0.00000 -10.87304 0.00000 0.00000 -9.62993 1.69975 0.00000 0.00000 9.07564 0.00000 0.00000 0.00000 1.79740 0.00000 0.00000 1.79740 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7659 0.0000 0.7659 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.66938 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71723E+00 :EFG003: EFG = 1.41674 *10**21 V / m**2 V20 TOT/SRF= 1.22694 0.64326 V22 TOT/SRF= -0.15684 0.10618 V22M TOT/SRF= 0.15894 0.06225 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86521 0.15894 0.00000 -0.93166 0.00000 0.00000 0.15894 -0.55153 0.00000 0.00000 -0.48508 0.00000 0.00000 0.00000 1.41674 0.00000 0.00000 1.41674 MAIN DIRECTIONS OF THE EFG 1.0000 0.4181 0.0000 -0.4181 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.7 :ETA003: ASYMM. ETA = 0.31522 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71709E+00 :EFG004: EFG = -1.50123 *10**21 V / m**2 V20 TOT/SRF= 0.51321 0.15845 V22 TOT/SRF= 0.58851 0.29803 V22M TOT/SRF= -0.36466 0.05894 V21 TOT/SRF= 0.90644 0.55356 V21M TOT/SRF= 0.75750 -0.02872 0.29221 -0.36466 0.90644 1.41985 0.00000 0.00000 -0.36466 -0.88482 0.75750 0.00000 0.08139 0.00000 0.90644 0.75750 0.59261 0.00000 0.00000 -1.50123 MAIN DIRECTIONS OF THE EFG 0.7352 1.0000 0.4943 0.2124 -0.8177 1.0000 1.0000 -0.5615 -0.5758 :ANG004: ANGLE WITH OLD X-AXIS = 56.6 :ETA004: ASYMM. ETA = 0.89158 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 11.094025703 -4.330444145 10.213944381 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.356063071 -39.868769480 -30.760596682 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.298605460 -16.916421812 -26.101614332 32.931809226 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730467E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730467E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087918E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087918E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9137156E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9137156E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8148610E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8148610E-03 :DEN : DENSITY INTEGRAL = -29861.89850277 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92209 -0.92209 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31458 -0.31458 :VZERO:v0,v0c,v0x -1.81640 -0.92209 -0.89430 v5,v5c,v5x -1.81640 -0.92209 -0.89430 :VZERY:v0,v0c,v0x -1.23964 -0.31458 -0.92505 v5,v5c,v5x -1.23964 -0.31458 -0.92505 :VZERX:v0,v0c,v0x -1.85402 -0.95664 -0.89738 v5,v5c,v5x -1.85402 -0.95664 -0.89738 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5259 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= -1.7882 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 177 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6845 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 185 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3677 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 188 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 103 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6018 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 189 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6032 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 190 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4702920 -3.4699702 -3.4696739 -3.4693690 -1.7496517 :EIG00006: -1.7493225 -1.7448684 -1.7445589 -1.7348594 -1.7347233 :EIG00011: -1.7319374 -1.7301359 -1.7179349 -1.7153636 -1.7151898 :EIG00016: -1.7125790 -1.6525938 -1.6464410 -1.6449176 -1.6418689 :EIG00021: -0.7231157 -0.6788414 -0.6739044 -0.6598033 -0.6569536 :EIG00026: -0.6526715 -0.6376679 -0.6345794 -0.6217944 -0.6179107 :EIG00031: -0.6049271 -0.6032232 -0.4585597 -0.4569108 -0.4539290 :EIG00036: -0.4506171 -0.4391277 -0.4321147 -0.4300686 -0.4276446 :EIG00041: -0.4251489 -0.3978873 -0.3786370 -0.3765203 0.2629419 :EIG00046: 0.2637721 0.2750875 0.2882915 0.3222222 0.3242017 :EIG00051: 0.3266406 0.3513967 0.3531217 0.3568570 0.3613298 :EIG00056: 0.3640762 0.3748628 0.3795883 0.3855474 0.3904185 :EIG00061: 0.3952364 0.3982434 0.4060425 0.4257460 0.4462826 :EIG00066: 0.4506542 0.4537440 0.4667240 0.4717137 0.4742468 :EIG00071: 0.4911958 0.5031869 0.5075307 0.5101767 0.5156651 :EIG00076: 0.5200394 0.5319755 0.5422296 0.5469087 0.5504832 :EIG00081: 0.7718515 0.7752206 0.7808214 0.7974271 0.8554707 :EIG00086: 0.8654332 0.8793363 0.8838103 0.8909577 0.8922083 :EIG00091: 0.8952586 0.8959204 0.9012439 0.9026114 0.9047425 :EIG00096: 0.9106128 0.9124379 0.9151656 0.9175069 0.9203171 :EIG00101: 0.9205328 0.9225726 0.9237449 0.9255695 0.9260851 :EIG00106: 0.9294217 0.9317948 0.9319667 0.9336426 0.9349176 :EIG00111: 0.9354054 0.9366370 0.9379355 0.9408416 0.9416349 :EIG00116: 0.9426038 0.9441781 0.9464645 0.9486781 0.9561908 :EIG00121: 0.9573958 0.9704769 0.9786692 0.9803046 0.9874700 :EIG00126: 0.9972859 0.9981010 1.0031719 1.0153965 1.0241390 :EIG00131: 1.0616302 1.0708490 1.0830151 1.0842982 1.0888152 :EIG00136: 1.0959599 1.1121327 1.1207245 1.1397134 1.1683234 :EIG00141: 1.1741826 1.1855138 1.1871755 1.1898627 1.1984121 :EIG00146: 1.2023477 1.2134529 1.2178591 1.2203292 1.3606407 :EIG00151: 1.4331201 1.4346957 1.4930160 1.5252126 1.5648297 :EIG00156: 1.6580136 1.6632274 1.6923456 1.6977488 1.6988708 :EIG00161: 1.7075197 1.7126163 1.7272972 1.7559676 1.7776387 :EIG00166: 1.7825020 1.7873196 1.7910580 1.8018883 1.8269561 :EIG00171: 1.8410856 1.8625846 1.8736150 1.8865434 1.9159843 :EIG00176: 1.9336831 1.9501288 1.9567358 1.9666310 1.9916505 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.537699 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9455 1.4753 0.0375 1.9805 1.9820 1.9830 0.2416 0.2740 0.4954 0.2883 0.1760 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4387 5.7788 -1.7150 0.0502 -0.5981 0.0056 -0.5886 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: 0.0853 0.3587 0.1667 0.3695 1.4251 0.6187 0.0319 0.3991 QXX QXY QYY QZZ UP TO R :VZZ001: -1.86038 1.95229 -1.26729 3.12766 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691807 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2206 0.3682 0.1682 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6388 4.9430 -0.4497 0.0142 -0.6060 0.0048 -0.6013 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: 0.0457 0.4495 0.2775 0.4553 0.3540 0.4337 0.1634 0.4656 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48330 -9.61461 1.68971 1.79359 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732464 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0048 0.0171 0.0041 1.3392 1.3299 1.3358 0.0051 0.0024 0.0015 0.0029 0.0052 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: 1.6910 -0.6234 0.0427 -0.8102 0.0065 -1.2709 0.0018 -1.5266 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: 0.0141 0.3964 3.9621 0.4078 0.0106 0.6066 0.0023 0.5771 QXX QXY QYY QZZ UP TO R :VZZ003: -0.54596 0.07930 -0.03431 0.58027 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729285 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0039 0.0158 0.0039 1.3361 1.3360 1.3318 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8226 0.0061 -1.2966 0.0017 -1.5555 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: 0.0142 0.3927 3.9641 0.4098 0.0097 0.5919 0.0021 0.5593 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05732 -0.43465 -0.44599 0.38867 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.046342 :SUM : SUM OF EIGENVALUES = -75.092259300 :XSUM : SUM OF EIGENVALUES = -107.123916739 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24141222602 Phidc= 5.38961394078 Eimp-TrlogGimp= 2.21978756255 Tr(Sigma*G)/2-Phidc= -4.14820171476 = 8.73724272015 sum_i Sigma_oo(i)*n(i)/2= 4.40763585059 *n/2= 4.70903651685 :EORB -1.21954891706 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638802198 Ry :2S 001: 2S -38.327872481 Ry :2PP001: 2P* -31.796220807 Ry :2P 001: 2P -31.372151737 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.403344999 1.983280770 -11.229553622 0.000000000 :1S 002: 1S -2844.609069592 Ry :2S 002: 2S -451.593926457 Ry :2PP002: 2P* -425.808182487 Ry :2P 002: 2P -395.442853072 Ry :3S 002: 3S -95.598265290 Ry :3PP002: 3P* -84.732327371 Ry :3P 002: 3P -78.813813309 Ry :3DD002: 3D* -59.792104947 Ry :3D 002: 3D -58.525935270 Ry :4S 002: 4S -18.303398004 Ry :4PP002: 4P* -14.306550834 Ry :4P 002: 4P -13.048736270 Ry :4DD002: 4D* -6.500209893 Ry :4D 002: 4D -6.282072005 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.771636471 11.448060662 24.200463352 0.000000000 :1S 003: 1S -36.453258074 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.615149014 5.837919861 7.630830834 -15.944054857 :1S 004: 1S -36.456086183 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838165 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.609356 0.000000 8473.912168 8571.521525 :RTO002: 2 491.086554 0.000000 537553.490171 538044.576725 :RTO003: 3 14.975286 0.000000 304.060016 319.035302 :RTO004: 4 14.968880 0.000000 304.061448 319.030328 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3637651 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5376989 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901884 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7324637 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292847 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.03945 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3119725 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5408797 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6898749 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326263 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293130 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0028208 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002297 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002052 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000520 :DIS : CHARGE DISTANCE ( 0.0028208 for atom 1 spin 1) 0.0006719 :BIG check (qbig,qrms,qtot) 0.940D-03 0.898D-03 0.672D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.656428886923629E-008 20 :PLANE: INTERSTITIAL TOTAL 55.62174 DISTAN 0.586D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.391D-01 % :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.242D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 177 :INFO : Bounds 0.306D-01 0.200D+00 0.276D+01 0.306D-01 :DIRM : MEMORY 8/8 RESCALE 2.417 RED 0.899 PRED 0.034 NEXT 0.036 :INFO : DMIXM and Projections 0.306D-01 0.363D-01 :DIRP : |BROYD|= 0.257D-03 |PRATT|= 0.492D-03 ANGLE= 113.5 DEGREES :DIRB : |BROYD|= 0.521D-03 |PRATT|= 0.132D-02 ANGLE= 102.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.031 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3116619 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5409251 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6898825 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326343 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293213 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.76076092 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 2.557 -2.347 -1.016 0.000 partial forces :FOR003: 3.ATOM 29.168 -28.421 -6.560 0.000 partial forces :FOR004: 4.ATOM 27.431 -11.079 -18.471 16.988 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.016 0.000 -2.347 partial forces :FCA003: 3.ATOM -6.560 0.000 -28.421 partial forces :FCA004: 4.ATOM -11.079 -18.471 16.988 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.015609241 0.000000000 -2.347163375 partial forces :FGL003: 3.ATOM -6.560133330 0.000000000 -28.420708818 partial forces :FGL004: 4.ATOM -11.078501951 -18.470783498 16.987754369 partial forces ------- LaTiO3.scf0 -------- --------- :ITE200:200. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23797E+00 :EFG001: EFG = -3.37314 *10**21 V / m**2 V20 TOT/SRF= 2.54265 0.06107 V22 TOT/SRF= -0.17833 -0.01045 V22M TOT/SRF= 1.89385 0.02417 V21 TOT/SRF= -0.04969 0.00335 V21M TOT/SRF= -0.25570 -0.01174 -1.64633 1.89385 -0.04969 -3.37314 0.00000 0.00000 1.89385 -1.28967 -0.25570 0.00000 0.41462 0.00000 -0.04969 -0.25570 2.93600 0.00000 0.00000 2.95852 MAIN DIRECTIONS OF THE EFG 1.0000 0.9160 -0.0435 -0.9126 1.0000 -0.0796 -0.0291 0.1195 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.5 :ETA001: ASYMM. ETA = 0.75416 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25903E+00 :EFG002: EFG = -10.87332 *10**21 V / m**2 V20 TOT/SRF= 1.55655 0.00565 V22 TOT/SRF= -2.59848 -0.00725 V22M TOT/SRF= -9.63023 -0.03060 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49715 -9.63023 0.00000 -10.87332 0.00000 0.00000 -9.63023 1.69980 0.00000 0.00000 9.07597 0.00000 0.00000 0.00000 1.79735 0.00000 0.00000 1.79735 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7659 0.0000 0.7659 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.66940 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71722E+00 :EFG003: EFG = 1.41733 *10**21 V / m**2 V20 TOT/SRF= 1.22745 0.64326 V22 TOT/SRF= -0.15660 0.10618 V22M TOT/SRF= 0.15892 0.06225 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86527 0.15892 0.00000 -0.93178 0.00000 0.00000 0.15892 -0.55207 0.00000 0.00000 -0.48555 0.00000 0.00000 0.00000 1.41733 0.00000 0.00000 1.41733 MAIN DIRECTIONS OF THE EFG 1.0000 0.4185 0.0000 -0.4185 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.7 :ETA003: ASYMM. ETA = 0.31484 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71709E+00 :EFG004: EFG = -1.50136 *10**21 V / m**2 V20 TOT/SRF= 0.51325 0.15845 V22 TOT/SRF= 0.58875 0.29803 V22M TOT/SRF= -0.36460 0.05894 V21 TOT/SRF= 0.90670 0.55355 V21M TOT/SRF= 0.75743 -0.02872 0.29242 -0.36460 0.90670 1.42018 0.00000 0.00000 -0.36460 -0.88507 0.75743 0.00000 0.08119 0.00000 0.90670 0.75743 0.59265 0.00000 0.00000 -1.50136 MAIN DIRECTIONS OF THE EFG 0.7354 1.0000 0.4943 0.2123 -0.8177 1.0000 1.0000 -0.5618 -0.5757 :ANG004: ANGLE WITH OLD X-AXIS = 56.6 :ETA004: ASYMM. ETA = 0.89185 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 11.005152431 -4.252169586 10.150489340 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.364784840 -39.904861110 -30.728059030 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.333284606 -16.930213505 -26.131663000 32.948607750 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730456E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730456E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087918E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087918E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9136308E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9136308E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8147941E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8147941E-03 :DEN : DENSITY INTEGRAL = -29861.89949968 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92209 -0.92209 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31457 -0.31457 :VZERO:v0,v0c,v0x -1.81638 -0.92209 -0.89430 v5,v5c,v5x -1.81638 -0.92209 -0.89430 :VZERY:v0,v0c,v0x -1.23962 -0.31457 -0.92505 v5,v5c,v5x -1.23962 -0.31457 -0.92505 :VZERX:v0,v0c,v0x -1.85401 -0.95663 -0.89738 v5,v5c,v5x -1.85401 -0.95663 -0.89738 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5259 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= -1.7881 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 175 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6845 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 184 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3677 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 191 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6018 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 195 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6032 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 196 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4702655 -3.4699436 -3.4696473 -3.4693424 -1.7496274 :EIG00006: -1.7492981 -1.7448438 -1.7445342 -1.7348337 -1.7346987 :EIG00011: -1.7319111 -1.7301099 -1.7179128 -1.7153409 -1.7151679 :EIG00016: -1.7125565 -1.6525988 -1.6464452 -1.6449226 -1.6418739 :EIG00021: -0.7231195 -0.6788454 -0.6739086 -0.6598074 -0.6569586 :EIG00026: -0.6526757 -0.6376713 -0.6345831 -0.6217977 -0.6179152 :EIG00031: -0.6049299 -0.6032274 -0.4585654 -0.4569162 -0.4539345 :EIG00036: -0.4506227 -0.4391337 -0.4321203 -0.4300743 -0.4276501 :EIG00041: -0.4251543 -0.3978922 -0.3786421 -0.3765255 0.2629397 :EIG00046: 0.2637691 0.2750870 0.2882893 0.3222247 0.3242022 :EIG00051: 0.3266426 0.3513934 0.3531185 0.3568545 0.3613268 :EIG00056: 0.3640735 0.3748599 0.3795865 0.3855449 0.3904154 :EIG00061: 0.3952326 0.3982404 0.4060392 0.4257423 0.4462785 :EIG00066: 0.4506503 0.4537392 0.4667194 0.4717080 0.4742425 :EIG00071: 0.4911907 0.5031822 0.5075259 0.5101733 0.5156622 :EIG00076: 0.5200360 0.5319714 0.5422254 0.5469044 0.5504795 :EIG00081: 0.7718627 0.7752328 0.7808351 0.7974420 0.8554819 :EIG00086: 0.8654446 0.8793417 0.8838210 0.8909556 0.8922162 :EIG00091: 0.8952634 0.8959247 0.9012429 0.9026156 0.9047398 :EIG00096: 0.9106106 0.9124375 0.9151629 0.9175042 0.9203140 :EIG00101: 0.9205295 0.9225700 0.9237429 0.9255724 0.9260832 :EIG00106: 0.9294202 0.9317933 0.9319641 0.9336447 0.9349155 :EIG00111: 0.9354041 0.9366385 0.9379331 0.9408404 0.9416334 :EIG00116: 0.9426027 0.9441762 0.9464639 0.9486839 0.9561984 :EIG00121: 0.9573943 0.9704795 0.9786787 0.9803144 0.9874825 :EIG00126: 0.9972907 0.9981001 1.0031733 1.0154051 1.0241341 :EIG00131: 1.0616254 1.0708438 1.0830098 1.0843100 1.0888146 :EIG00136: 1.0959570 1.1121326 1.1207257 1.1397140 1.1683180 :EIG00141: 1.1741766 1.1855269 1.1871723 1.1898774 1.1984163 :EIG00146: 1.2023527 1.2134489 1.2178550 1.2203245 1.3606361 :EIG00151: 1.4331146 1.4346905 1.4930113 1.5252080 1.5648252 :EIG00156: 1.6580084 1.6632220 1.6923426 1.6977465 1.6988678 :EIG00161: 1.7075167 1.7126134 1.7272924 1.7559653 1.7776370 :EIG00166: 1.7824978 1.7873182 1.7910548 1.8018878 1.8269541 :EIG00171: 1.8410849 1.8625820 1.8736121 1.8865407 1.9159819 :EIG00176: 1.9336800 1.9501256 1.9567327 1.9666265 1.9916484 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.537716 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9456 1.4752 0.0375 1.9805 1.9821 1.9830 0.2416 0.2740 0.4954 0.2882 0.1760 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4387 5.7789 -1.7150 0.0502 -0.5981 0.0056 -0.5886 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: 0.0853 0.3588 0.1667 0.3695 1.4250 0.6187 0.0319 0.3991 QXX QXY QYY QZZ UP TO R :VZZ001: -1.86015 1.95233 -1.26725 3.12740 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691846 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2206 0.3682 0.1682 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6388 4.9431 -0.4497 0.0142 -0.6060 0.0048 -0.6013 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: 0.0457 0.4495 0.2775 0.4553 0.3540 0.4337 0.1634 0.4656 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48339 -9.61458 1.68979 1.79361 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732466 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0049 0.0171 0.0041 1.3392 1.3299 1.3358 0.0051 0.0024 0.0015 0.0029 0.0052 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: 1.6909 -0.6234 0.0427 -0.8102 0.0065 -1.2709 0.0018 -1.5266 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: 0.0141 0.3965 3.9621 0.4078 0.0106 0.6066 0.0023 0.5771 QXX QXY QYY QZZ UP TO R :VZZ003: -0.54581 0.07932 -0.03400 0.57980 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729304 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0039 0.0158 0.0039 1.3361 1.3360 1.3318 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8226 0.0061 -1.2966 0.0017 -1.5555 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: 0.0142 0.3927 3.9641 0.4098 0.0097 0.5919 0.0021 0.5594 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05719 -0.43468 -0.44572 0.38853 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.046142 :SUM : SUM OF EIGENVALUES = -75.092069935 :XSUM : SUM OF EIGENVALUES = -107.123715957 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24141222602 Phidc= 5.38961394078 Eimp-TrlogGimp= 2.21978756255 Tr(Sigma*G)/2-Phidc= -4.14820171476 = 8.73724272015 sum_i Sigma_oo(i)*n(i)/2= 4.40763585059 *n/2= 4.70903651685 :EORB -1.21954891706 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638770865 Ry :2S 001: 2S -38.327837830 Ry :2PP001: 2P* -31.796186455 Ry :2P 001: 2P -31.372117363 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.332846257 1.915710644 -11.169756354 0.000000000 :1S 002: 1S -2844.609079385 Ry :2S 002: 2S -451.593932922 Ry :2PP002: 2P* -425.808189597 Ry :2P 002: 2P -395.442859948 Ry :3S 002: 3S -95.598267026 Ry :3PP002: 3P* -84.732329324 Ry :3P 002: 3P -78.813815076 Ry :3DD002: 3D* -59.792107253 Ry :3D 002: 3D -58.525937502 Ry :4S 002: 4S -18.303398695 Ry :4PP002: 4P* -14.306551678 Ry :4P 002: 4P -13.048737253 Ry :4DD002: 4D* -6.500211260 Ry :4D 002: 4D -6.282073423 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.766051452 11.462040388 24.187665048 0.000000000 :1S 003: 1S -36.453269401 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.626528760 5.838844432 7.638089769 -15.953527950 :1S 004: 1S -36.456090610 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838164 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.609007 0.000000 8473.912224 8571.521231 :RTO002: 2 491.078468 0.000000 537553.490822 538044.569290 :RTO003: 3 14.975168 0.000000 304.060029 319.035197 :RTO004: 4 14.969013 0.000000 304.061456 319.030469 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3637844 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5377162 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902276 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7324657 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293042 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.03986 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3116619 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5409251 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6898825 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326343 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293213 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0028397 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002364 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001973 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000317 :DIS : CHARGE DISTANCE ( 0.0028397 for atom 1 spin 1) 0.0006674 :BIG check (qbig,qrms,qtot) 0.947D-03 0.903D-03 0.667D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.635094103560064E-008 20 :PLANE: INTERSTITIAL TOTAL 55.62107 DISTAN 0.584D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.391D-01 % :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.245D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 178 :INFO : Bounds 0.306D-01 0.200D+00 0.274D+01 0.306D-01 :DIRM : MEMORY 8/8 RESCALE 2.445 RED 0.999 PRED 0.036 NEXT 0.037 :INFO : DMIXM and Projections 0.306D-01 0.366D-01 :DIRP : |BROYD|= 0.343D-03 |PRATT|= 0.496D-03 ANGLE= 100.3 DEGREES :DIRB : |BROYD|= 0.750D-03 |PRATT|= 0.132D-02 ANGLE= 83.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.031 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3113547 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5409787 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6898832 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326413 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293291 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.76090636 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 2.549 -2.336 -1.019 0.000 partial forces :FOR003: 3.ATOM 29.185 -28.443 -6.540 0.000 partial forces :FOR004: 4.ATOM 27.457 -11.091 -18.494 16.995 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.019 0.000 -2.336 partial forces :FCA003: 3.ATOM -6.540 0.000 -28.443 partial forces :FCA004: 4.ATOM -11.091 -18.494 16.995 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.019267014 0.000000000 -2.336458942 partial forces :FGL003: 3.ATOM -6.540393982 0.000000000 -28.442820722 partial forces :FGL004: 4.ATOM -11.091369073 -18.493573231 16.995079800 partial forces ------- LaTiO3.scf0 -------- --------- :ITE201:201. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23798E+00 :EFG001: EFG = -3.37430 *10**21 V / m**2 V20 TOT/SRF= 2.54420 0.06111 V22 TOT/SRF= -0.17936 -0.01048 V22M TOT/SRF= 1.89406 0.02418 V21 TOT/SRF= -0.05025 0.00334 V21M TOT/SRF= -0.25511 -0.01172 -1.64825 1.89406 -0.05025 -3.37430 0.00000 0.00000 1.89406 -1.28953 -0.25511 0.00000 0.41406 0.00000 -0.05025 -0.25511 2.93779 0.00000 0.00000 2.96024 MAIN DIRECTIONS OF THE EFG 1.0000 0.9155 -0.0436 -0.9121 1.0000 -0.0794 -0.0289 0.1193 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.5 :ETA001: ASYMM. ETA = 0.75458 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25902E+00 :EFG002: EFG = -10.87322 *10**21 V / m**2 V20 TOT/SRF= 1.55628 0.00565 V22 TOT/SRF= -2.59848 -0.00724 V22M TOT/SRF= -9.63029 -0.03060 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49700 -9.63029 0.00000 -10.87322 0.00000 0.00000 -9.63029 1.69996 0.00000 0.00000 9.07618 0.00000 0.00000 0.00000 1.79704 0.00000 0.00000 1.79704 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7659 0.0000 0.7659 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.66946 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71721E+00 :EFG003: EFG = 1.41704 *10**21 V / m**2 V20 TOT/SRF= 1.22719 0.64324 V22 TOT/SRF= -0.15665 0.10619 V22M TOT/SRF= 0.15885 0.06224 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86517 0.15885 0.00000 -0.93162 0.00000 0.00000 0.15885 -0.55187 0.00000 0.00000 -0.48542 0.00000 0.00000 0.00000 1.41704 0.00000 0.00000 1.41704 MAIN DIRECTIONS OF THE EFG 1.0000 0.4183 0.0000 -0.4183 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.7 :ETA003: ASYMM. ETA = 0.31488 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71708E+00 :EFG004: EFG = -1.50133 *10**21 V / m**2 V20 TOT/SRF= 0.51310 0.15844 V22 TOT/SRF= 0.58847 0.29802 V22M TOT/SRF= -0.36474 0.05894 V21 TOT/SRF= 0.90655 0.55353 V21M TOT/SRF= 0.75756 -0.02872 0.29223 -0.36474 0.90655 1.41988 0.00000 0.00000 -0.36474 -0.88471 0.75756 0.00000 0.08145 0.00000 0.90655 0.75756 0.59248 0.00000 0.00000 -1.50133 MAIN DIRECTIONS OF THE EFG 0.7352 1.0000 0.4944 0.2124 -0.8178 1.0000 1.0000 -0.5616 -0.5759 :ANG004: ANGLE WITH OLD X-AXIS = 56.6 :ETA004: ASYMM. ETA = 0.89150 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.802707785 -4.147790112 9.974684590 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.368574489 -39.929557968 -30.702177391 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.348304849 -16.938141491 -26.143129145 32.956105869 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730414E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730414E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087833E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087833E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9136081E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9136081E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8148043E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8148043E-03 :DEN : DENSITY INTEGRAL = -29861.89524621 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92207 -0.92207 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31456 -0.31456 :VZERO:v0,v0c,v0x -1.81637 -0.92207 -0.89430 v5,v5c,v5x -1.81637 -0.92207 -0.89430 :VZERY:v0,v0c,v0x -1.23961 -0.31456 -0.92505 v5,v5c,v5x -1.23961 -0.31456 -0.92505 :VZERX:v0,v0c,v0x -1.85400 -0.95663 -0.89737 v5,v5c,v5x -1.85400 -0.95663 -0.89737 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5258 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 183 LOCAL ORBITAL :E1_0001: E( 1)= -1.7881 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 179 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 184 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3677 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 186 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 104 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6018 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 195 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6032 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 196 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4702376 -3.4699157 -3.4696194 -3.4693145 -1.7496085 :EIG00006: -1.7492792 -1.7448248 -1.7445151 -1.7348063 -1.7346740 :EIG00011: -1.7318820 -1.7300825 -1.7178821 -1.7153084 -1.7151386 :EIG00016: -1.7125251 -1.6526143 -1.6464596 -1.6449383 -1.6418895 :EIG00021: -0.7231230 -0.6788483 -0.6739129 -0.6598115 -0.6569640 :EIG00026: -0.6526796 -0.6376733 -0.6345850 -0.6217998 -0.6179193 :EIG00031: -0.6049300 -0.6032303 -0.4585780 -0.4569290 -0.4539479 :EIG00036: -0.4506362 -0.4391483 -0.4321337 -0.4300877 -0.4276636 :EIG00041: -0.4251668 -0.3979029 -0.3786534 -0.3765368 0.2629401 :EIG00046: 0.2637672 0.2750897 0.2882887 0.3222316 0.3242056 :EIG00051: 0.3266488 0.3513907 0.3531157 0.3568529 0.3613261 :EIG00056: 0.3640710 0.3748574 0.3795858 0.3855437 0.3904130 :EIG00061: 0.3952302 0.3982401 0.4060361 0.4257387 0.4462747 :EIG00066: 0.4506485 0.4537350 0.4667156 0.4717016 0.4742392 :EIG00071: 0.4911858 0.5031778 0.5075214 0.5101720 0.5156624 :EIG00076: 0.5200347 0.5319686 0.5422234 0.5469019 0.5504775 :EIG00081: 0.7718755 0.7752441 0.7808499 0.7974582 0.8554897 :EIG00086: 0.8654561 0.8793452 0.8838264 0.8909436 0.8922176 :EIG00091: 0.8952593 0.8959198 0.9012308 0.9026126 0.9047224 :EIG00096: 0.9105950 0.9124238 0.9151453 0.9174856 0.9202960 :EIG00101: 0.9205105 0.9225522 0.9237261 0.9255638 0.9260660 :EIG00106: 0.9294036 0.9317767 0.9319470 0.9336349 0.9348978 :EIG00111: 0.9353878 0.9366266 0.9379151 0.9408256 0.9416180 :EIG00116: 0.9425874 0.9441589 0.9464492 0.9486832 0.9562027 :EIG00121: 0.9573836 0.9704761 0.9786869 0.9803234 0.9874944 :EIG00126: 0.9972939 0.9980944 1.0031717 1.0154114 1.0241236 :EIG00131: 1.0616175 1.0708336 1.0829992 1.0843222 1.0888094 :EIG00136: 1.0959501 1.1121302 1.1207249 1.1397111 1.1683069 :EIG00141: 1.1741643 1.1855421 1.1871651 1.1898948 1.1984194 :EIG00146: 1.2023567 1.2134406 1.2178468 1.2203145 1.3606296 :EIG00151: 1.4331063 1.4346827 1.4930039 1.5252014 1.5648190 :EIG00156: 1.6580002 1.6632144 1.6923377 1.6977429 1.6988637 :EIG00161: 1.7075124 1.7126092 1.7272832 1.7559623 1.7776359 :EIG00166: 1.7824914 1.7873157 1.7910513 1.8018867 1.8269497 :EIG00171: 1.8410855 1.8625774 1.8736070 1.8865349 1.9159790 :EIG00176: 1.9336759 1.9501224 1.9567291 1.9666211 1.9916461 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.537497 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9455 1.4751 0.0375 1.9805 1.9820 1.9830 0.2416 0.2740 0.4954 0.2882 0.1760 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4386 5.7787 -1.7150 0.0502 -0.5981 0.0056 -0.5886 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: 0.0853 0.3588 0.1667 0.3695 1.4249 0.6187 0.0319 0.3991 QXX QXY QYY QZZ UP TO R :VZZ001: -1.85918 1.95222 -1.26725 3.12642 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691860 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2206 0.3682 0.1682 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9430 -0.4498 0.0142 -0.6060 0.0048 -0.6013 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: 0.0457 0.4495 0.2775 0.4553 0.3540 0.4337 0.1634 0.4656 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48322 -9.61469 1.68973 1.79349 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732491 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0049 0.0171 0.0041 1.3392 1.3299 1.3359 0.0051 0.0024 0.0015 0.0029 0.0052 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: 1.6910 -0.6234 0.0427 -0.8102 0.0065 -1.2709 0.0018 -1.5266 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: 0.0141 0.3964 3.9622 0.4078 0.0106 0.6066 0.0023 0.5771 QXX QXY QYY QZZ UP TO R :VZZ003: -0.54562 0.07934 -0.03363 0.57925 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729301 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0039 0.0158 0.0039 1.3361 1.3360 1.3318 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8226 0.0061 -1.2966 0.0017 -1.5555 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: 0.0142 0.3927 3.9641 0.4098 0.0097 0.5919 0.0021 0.5594 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05707 -0.43472 -0.44538 0.38830 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.045919 :SUM : SUM OF EIGENVALUES = -75.091977503 :XSUM : SUM OF EIGENVALUES = -107.123485693 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24141222602 Phidc= 5.38961394078 Eimp-TrlogGimp= 2.21978756255 Tr(Sigma*G)/2-Phidc= -4.14820171476 = 8.73724272015 sum_i Sigma_oo(i)*n(i)/2= 4.40763585059 *n/2= 4.70903651685 :EORB -1.21954891706 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638770628 Ry :2S 001: 2S -38.327810478 Ry :2PP001: 2P* -31.796161996 Ry :2P 001: 2P -31.372092721 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.164888906 1.819916147 -11.015563967 0.000000000 :1S 002: 1S -2844.609114980 Ry :2S 002: 2S -451.593967372 Ry :2PP002: 2P* -425.808224281 Ry :2P 002: 2P -395.442894544 Ry :3S 002: 3S -95.598298366 Ry :3PP002: 3P* -84.732360834 Ry :3P 002: 3P -78.813846372 Ry :3DD002: 3D* -59.792139080 Ry :3D 002: 3D -58.525969261 Ry :4S 002: 4S -18.303423347 Ry :4PP002: 4P* -14.306576035 Ry :4P 002: 4P -13.048761198 Ry :4DD002: 4D* -6.500234415 Ry :4D 002: 4D -6.282096446 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.763153447 11.466019454 24.182571830 0.000000000 :1S 003: 1S -36.453275633 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.625979955 5.838196479 7.636291829 -15.953985028 :1S 004: 1S -36.456084566 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838165 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.608766 0.000000 8473.912531 8571.521297 :RTO002: 2 491.088916 0.000000 537553.492131 538044.581047 :RTO003: 3 14.975378 0.000000 304.060030 319.035408 :RTO004: 4 14.969016 0.000000 304.061452 319.030469 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3638440 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5374974 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902414 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7324905 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293007 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.03917 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3113547 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5409787 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6898832 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326413 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293291 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0030779 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002666 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001737 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000502 :DIS : CHARGE DISTANCE ( 0.0030779 for atom 1 spin 1) 0.0007237 :BIG check (qbig,qrms,qtot) 0.103D-02 0.979D-03 0.724D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.765438842866505E-008 20 :PLANE: INTERSTITIAL TOTAL 55.62014 DISTAN 0.598D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.398D-01 % :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.244D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 179 :INFO : Bounds 0.300D-01 0.200D+00 0.832D+00 0.300D-01 :DIRM : MEMORY 8/8 RESCALE 2.436 RED 1.020 PRED 0.037 NEXT 0.120 :INFO : DMIXM and Projections 0.300D-01 0.120D+00 :DIRP : |BROYD|= 0.936D-02 |PRATT|= 0.497D-03 ANGLE= 105.4 DEGREES :DIRB : |BROYD|= 0.183D-01 |PRATT|= 0.132D-02 ANGLE= 88.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.030 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3019338 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5424350 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900411 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7329367 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7295519 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.76106753 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 2.550 -2.328 -1.041 0.000 partial forces :FOR003: 3.ATOM 29.201 -28.464 -6.520 0.000 partial forces :FOR004: 4.ATOM 27.473 -11.100 -18.507 17.002 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.041 0.000 -2.328 partial forces :FCA003: 3.ATOM -6.520 0.000 -28.464 partial forces :FCA004: 4.ATOM -11.100 -18.507 17.002 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.040879377 0.000000000 -2.327873965 partial forces :FGL003: 3.ATOM -6.519605561 0.000000000 -28.463538514 partial forces :FGL004: 4.ATOM -11.099945012 -18.506837316 17.002120841 partial forces ------- LaTiO3.scf0 -------- --------- :ITE202:202. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23816E+00 :EFG001: EFG = -3.38650 *10**21 V / m**2 V20 TOT/SRF= 2.57249 0.06184 V22 TOT/SRF= -0.20593 -0.01124 V22M TOT/SRF= 1.88831 0.02401 V21 TOT/SRF= -0.06834 0.00294 V21M TOT/SRF= -0.23478 -0.01119 -1.69116 1.88831 -0.06834 -3.38650 0.00000 0.00000 1.88831 -1.27930 -0.23478 0.00000 0.39543 0.00000 -0.06834 -0.23478 2.97046 0.00000 0.00000 2.99107 MAIN DIRECTIONS OF THE EFG 1.0000 0.9012 -0.0447 -0.8986 1.0000 -0.0748 -0.0224 0.1151 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.1 :ETA001: ASYMM. ETA = 0.76647 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25871E+00 :EFG002: EFG = -10.87361 *10**21 V / m**2 V20 TOT/SRF= 1.55097 0.00570 V22 TOT/SRF= -2.59839 -0.00720 V22M TOT/SRF= -9.63389 -0.03064 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49385 -9.63389 0.00000 -10.87361 0.00000 0.00000 -9.63389 1.70294 0.00000 0.00000 9.08270 0.00000 0.00000 0.00000 1.79091 0.00000 0.00000 1.79091 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7660 0.0000 0.7660 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.67059 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71701E+00 :EFG003: EFG = 1.41908 *10**21 V / m**2 V20 TOT/SRF= 1.22896 0.64293 V22 TOT/SRF= -0.15211 0.10639 V22M TOT/SRF= 0.15700 0.06216 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86165 0.15700 0.00000 -0.92814 0.00000 0.00000 0.15700 -0.55744 0.00000 0.00000 -0.49094 0.00000 0.00000 0.00000 1.41908 0.00000 0.00000 1.41908 MAIN DIRECTIONS OF THE EFG 1.0000 0.4235 0.0000 -0.4235 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.0 :ETA003: ASYMM. ETA = 0.30808 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71692E+00 :EFG004: EFG = -1.50095 *10**21 V / m**2 V20 TOT/SRF= 0.51072 0.15806 V22 TOT/SRF= 0.58613 0.29788 V22M TOT/SRF= -0.36580 0.05892 V21 TOT/SRF= 0.90627 0.55300 V21M TOT/SRF= 0.75850 -0.02872 0.29127 -0.36580 0.90627 1.41771 0.00000 0.00000 -0.36580 -0.88100 0.75850 0.00000 0.08324 0.00000 0.90627 0.75850 0.58973 0.00000 0.00000 -1.50095 MAIN DIRECTIONS OF THE EFG 0.7354 1.0000 0.4964 0.2129 -0.8204 1.0000 1.0000 -0.5607 -0.5780 :ANG004: ANGLE WITH OLD X-AXIS = 56.6 :ETA004: ASYMM. ETA = 0.88908 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 7.031686505 -2.289160242 6.648635987 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.533682295 -40.680653907 -29.978950015 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.965735790 -17.193199787 -26.648782800 33.272888710 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1729482E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1729482E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086603E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086603E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9120743E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9120743E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8144697E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8144697E-03 :DEN : DENSITY INTEGRAL = -29861.85543303 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92170 -0.92170 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31421 -0.31421 :VZERO:v0,v0c,v0x -1.81594 -0.92170 -0.89424 v5,v5c,v5x -1.81594 -0.92170 -0.89424 :VZERY:v0,v0c,v0x -1.23916 -0.31421 -0.92494 v5,v5c,v5x -1.23916 -0.31421 -0.92494 :VZERX:v0,v0c,v0x -1.85368 -0.95643 -0.89724 v5,v5c,v5x -1.85368 -0.95643 -0.89724 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5250 E(BOTTOM)= -3.820 E(TOP)= -3.230 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= -1.7874 E(BOTTOM)= -2.229 E(TOP)= -1.345 1 2 182 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6849 E(BOTTOM)= -2.237 E(TOP)= -1.133 4 5 186 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3680 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 194 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6019 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 191 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 196 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4694267 -3.4691046 -3.4688083 -3.4685031 -1.7489946 :EIG00006: -1.7486655 -1.7442072 -1.7438939 -1.7339996 -1.7339439 :EIG00011: -1.7310253 -1.7292748 -1.7170793 -1.7144493 -1.7143765 :EIG00016: -1.7117038 -1.6529215 -1.6467391 -1.6452481 -1.6421987 :EIG00021: -0.7232379 -0.6789439 -0.6740300 -0.6599249 -0.6570954 :EIG00026: -0.6527887 -0.6377591 -0.6346648 -0.6218789 -0.6180213 :EIG00031: -0.6049755 -0.6033103 -0.4588530 -0.4572020 -0.4542322 :EIG00036: -0.4509215 -0.4394579 -0.4324183 -0.4303736 -0.4279465 :EIG00041: -0.4254313 -0.3981357 -0.3788995 -0.3767846 0.2629172 :EIG00046: 0.2636929 0.2751188 0.2882614 0.3223804 0.3242726 :EIG00051: 0.3267800 0.3512999 0.3530234 0.3567861 0.3612759 :EIG00056: 0.3639965 0.3747909 0.3795473 0.3854849 0.3903365 :EIG00061: 0.3951487 0.3982038 0.4059362 0.4256584 0.4461782 :EIG00066: 0.4505917 0.4536198 0.4666030 0.4715526 0.4741277 :EIG00071: 0.4910574 0.5030536 0.5074003 0.5100997 0.5156211 :EIG00076: 0.5199609 0.5318697 0.5421436 0.5468133 0.5504025 :EIG00081: 0.7722280 0.7755760 0.7812851 0.7979324 0.8557605 :EIG00086: 0.8658107 0.8794818 0.8840431 0.8907345 0.8923449 :EIG00091: 0.8952591 0.8959078 0.9010374 0.9026462 0.9044286 :EIG00096: 0.9103329 0.9122107 0.9148468 0.9171703 0.9199858 :EIG00101: 0.9201816 0.9222503 0.9234471 0.9254681 0.9257893 :EIG00106: 0.9291355 0.9315043 0.9316584 0.9335337 0.9346041 :EIG00111: 0.9351305 0.9364730 0.9376154 0.9405887 0.9413704 :EIG00116: 0.9423502 0.9438765 0.9462264 0.9487662 0.9563786 :EIG00121: 0.9572230 0.9704759 0.9789187 0.9806408 0.9878452 :EIG00126: 0.9973951 0.9980222 1.0031722 1.0156196 1.0238929 :EIG00131: 1.0614308 1.0705991 1.0827602 1.0846635 1.0887084 :EIG00136: 1.0957962 1.1120961 1.1207299 1.1396824 1.1680577 :EIG00141: 1.1738867 1.1859461 1.1870308 1.1903970 1.1985097 :EIG00146: 1.2025064 1.2132530 1.2176610 1.2200911 1.3604661 :EIG00151: 1.4329017 1.4344908 1.4928220 1.5250344 1.5646617 :EIG00156: 1.6578047 1.6630206 1.6922280 1.6976508 1.6987606 :EIG00161: 1.7074083 1.7125051 1.7270664 1.7558852 1.7775978 :EIG00166: 1.7823232 1.7872508 1.7909576 1.8018553 1.8268423 :EIG00171: 1.8410918 1.8624744 1.8734932 1.8864092 1.9158986 :EIG00176: 1.9335654 1.9500250 1.9566255 1.9664676 1.9915816 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.534782 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9454 1.4726 0.0375 1.9804 1.9820 1.9829 0.2412 0.2735 0.4944 0.2878 0.1757 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4378 5.7786 -1.7142 0.0502 -0.5982 0.0056 -0.5888 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: 0.0852 0.3587 0.1668 0.3696 1.4224 0.6186 0.0319 0.3990 QXX QXY QYY QZZ UP TO R :VZZ001: -1.83532 1.95266 -1.27009 3.10540 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.692324 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2206 0.3684 0.1684 1.7425 1.7391 1.7390 0.0639 0.0805 0.0678 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6392 4.9431 -0.4501 0.0142 -0.6061 0.0048 -0.6014 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: 0.0457 0.4495 0.2775 0.4553 0.3542 0.4337 0.1636 0.4658 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48113 -9.61617 1.68827 1.79286 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732571 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0050 0.0171 0.0041 1.3391 1.3298 1.3361 0.0051 0.0024 0.0015 0.0029 0.0052 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: 1.6909 -0.6235 0.0427 -0.8105 0.0065 -1.2710 0.0018 -1.5263 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: 0.0141 0.3963 3.9623 0.4078 0.0106 0.6067 0.0023 0.5771 QXX QXY QYY QZZ UP TO R :VZZ003: -0.54080 0.07985 -0.02335 0.56415 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729345 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3361 1.3359 1.3319 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8230 0.0061 -1.2966 0.0017 -1.5550 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: 0.0142 0.3927 3.9642 0.4097 0.0097 0.5920 0.0021 0.5594 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05373 -0.43580 -0.43627 0.38254 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.039556 :SUM : SUM OF EIGENVALUES = -75.087065277 :XSUM : SUM OF EIGENVALUES = -107.115737769 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24141222602 Phidc= 5.38961394078 Eimp-TrlogGimp= 2.21978756255 Tr(Sigma*G)/2-Phidc= -4.14820171476 = 8.73724272015 sum_i Sigma_oo(i)*n(i)/2= 4.40763585059 *n/2= 4.70903651685 :EORB -1.21954891706 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638248032 Ry :2S 001: 2S -38.326864753 Ry :2PP001: 2P* -31.795260180 Ry :2P 001: 2P -31.371188091 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 8.047128120 0.157876868 -8.045579276 0.000000000 :1S 002: 1S -2844.609714757 Ry :2S 002: 2S -451.594517721 Ry :2PP002: 2P* -425.808784328 Ry :2P 002: 2P -395.443451024 Ry :3S 002: 3S -95.598759980 Ry :3PP002: 3P* -84.732826837 Ry :3P 002: 3P -78.814307781 Ry :3DD002: 3D* -59.792612762 Ry :3D 002: 3D -58.526441329 Ry :4S 002: 4S -18.303791870 Ry :4PP002: 4P* -14.306942598 Ry :4P 002: 4P -13.049124217 Ry :4DD002: 4D* -6.500591944 Ry :4D 002: 4D -6.282453001 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.659011815 11.659968482 23.973903436 0.000000000 :1S 003: 1S -36.453376380 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.739026915 5.831084943 7.683303186 -16.066002311 :1S 004: 1S -36.456067800 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838170 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.602624 0.000000 8473.917507 8571.520131 :RTO002: 2 491.091022 0.000000 537553.515180 538044.606202 :RTO003: 3 14.974953 0.000000 304.060119 319.035072 :RTO004: 4 14.968751 0.000000 304.061495 319.030246 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3654092 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5347819 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6907059 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7325713 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293452 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.03241 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3019338 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5424350 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900411 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7329367 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7295519 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0067055 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008986 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002846 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002754 :DIS : CHARGE DISTANCE ( 0.0067055 for atom 1 spin 1) 0.0016879 :BIG check (qbig,qrms,qtot) 0.224D-02 0.214D-02 0.169D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.978686049662967E-008 20 :PLANE: INTERSTITIAL TOTAL 55.59511 DISTAN 0.950D-02 % :CHARG: CLM CHARGE TOTAL 1.27514 DISTAN 0.570D-01 % :REDuction and DMIX in Broyd: 1.0955 0.2000 :INFO : Dynamic rescale 0.243D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 180 :INFO : Bounds 0.206D-01 0.200D+00 0.961D+00 0.206D-01 :DIRM : MEMORY 8/8 RESCALE 2.428 RED 1.453 PRED 0.120 NEXT 0.104 :INFO : DMIXM and Projections 0.206D-01 0.104D+00 :DIRP : |BROYD|= 0.114D-02 |PRATT|= 0.541D-03 ANGLE= 137.0 DEGREES :DIRB : |BROYD|= 0.241D-02 |PRATT|= 0.132D-02 ANGLE= 121.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.021 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3006689 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5426047 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900843 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7329842 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7295798 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.76570854 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 2.548 -2.131 -1.397 0.000 partial forces :FOR003: 3.ATOM 29.635 -29.021 -6.005 0.000 partial forces :FOR004: 4.ATOM 28.015 -11.362 -18.965 17.207 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.397 0.000 -2.131 partial forces :FCA003: 3.ATOM -6.005 0.000 -29.021 partial forces :FCA004: 4.ATOM -11.362 -18.965 17.207 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 -1.396943289 0.000000000 -2.131283374 partial forces :FGL003: 3.ATOM -6.005046579 0.000000000 -29.020685425 partial forces :FGL004: 4.ATOM -11.362114844 -18.965479614 17.206886399 partial forces ------- LaTiO3.scf0 -------- --------- :ITE203:203. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23816E+00 :EFG001: EFG = -3.38323 *10**21 V / m**2 V20 TOT/SRF= 2.57181 0.06184 V22 TOT/SRF= -0.20701 -0.01129 V22M TOT/SRF= 1.88540 0.02393 V21 TOT/SRF= -0.07061 0.00289 V21M TOT/SRF= -0.23253 -0.01112 -1.69184 1.88540 -0.07061 -3.38323 0.00000 0.00000 1.88540 -1.27783 -0.23253 0.00000 0.39308 0.00000 -0.07061 -0.23253 2.96968 0.00000 0.00000 2.99015 MAIN DIRECTIONS OF THE EFG 1.0000 0.9004 -0.0450 -0.8979 1.0000 -0.0744 -0.0218 0.1149 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.0 :ETA001: ASYMM. ETA = 0.76763 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25868E+00 :EFG002: EFG = -10.87466 *10**21 V / m**2 V20 TOT/SRF= 1.55083 0.00571 V22 TOT/SRF= -2.59842 -0.00721 V22M TOT/SRF= -9.63506 -0.03064 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49379 -9.63506 0.00000 -10.87466 0.00000 0.00000 -9.63506 1.70304 0.00000 0.00000 9.08391 0.00000 0.00000 0.00000 1.79075 0.00000 0.00000 1.79075 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7660 0.0000 0.7660 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.67066 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71699E+00 :EFG003: EFG = 1.42208 *10**21 V / m**2 V20 TOT/SRF= 1.23155 0.64295 V22 TOT/SRF= -0.15044 0.10640 V22M TOT/SRF= 0.15687 0.06216 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86148 0.15687 0.00000 -0.92839 0.00000 0.00000 0.15687 -0.56060 0.00000 0.00000 -0.49369 0.00000 0.00000 0.00000 1.42208 0.00000 0.00000 1.42208 MAIN DIRECTIONS OF THE EFG 1.0000 0.4265 0.0000 -0.4265 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.1 :ETA003: ASYMM. ETA = 0.30568 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71690E+00 :EFG004: EFG = -1.50135 *10**21 V / m**2 V20 TOT/SRF= 0.51094 0.15807 V22 TOT/SRF= 0.58732 0.29786 V22M TOT/SRF= -0.36532 0.05893 V21 TOT/SRF= 0.90748 0.55296 V21M TOT/SRF= 0.75802 -0.02870 0.29232 -0.36532 0.90748 1.41928 0.00000 0.00000 -0.36532 -0.88231 0.75802 0.00000 0.08207 0.00000 0.90748 0.75802 0.58999 0.00000 0.00000 -1.50135 MAIN DIRECTIONS OF THE EFG 0.7364 1.0000 0.4959 0.2125 -0.8206 1.0000 1.0000 -0.5620 -0.5776 :ANG004: ANGLE WITH OLD X-AXIS = 56.6 :ETA004: ASYMM. ETA = 0.89068 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 6.921272772 -2.150606676 6.578670665 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.577592758 -40.818916222 -29.864845013 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 46.118849358 -17.247614290 -26.782993875 33.348752697 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1729449E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1729449E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086697E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086697E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9116717E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9116717E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8142175E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8142175E-03 :DEN : DENSITY INTEGRAL = -29861.86686041 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92166 -0.92166 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31417 -0.31417 :VZERO:v0,v0c,v0x -1.81588 -0.92166 -0.89423 v5,v5c,v5x -1.81588 -0.92166 -0.89423 :VZERY:v0,v0c,v0x -1.23910 -0.31417 -0.92493 v5,v5c,v5x -1.23910 -0.31417 -0.92493 :VZERX:v0,v0c,v0x -1.85362 -0.95639 -0.89723 v5,v5c,v5x -1.85362 -0.95639 -0.89723 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5249 E(BOTTOM)= -3.820 E(TOP)= -3.230 2 3 180 LOCAL ORBITAL :E1_0001: E( 1)= -1.7873 E(BOTTOM)= -2.229 E(TOP)= -1.345 1 2 174 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.197 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6849 E(BOTTOM)= -2.237 E(TOP)= -1.133 4 5 186 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3680 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 193 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 103 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6020 E(BOTTOM)= -1.531 E(TOP)= 0.327 1 2 201 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 196 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4693235 -3.4690015 -3.4687051 -3.4683999 -1.7489002 :EIG00006: -1.7485710 -1.7441119 -1.7437982 -1.7338962 -1.7338482 :EIG00011: -1.7309177 -1.7291709 -1.7169980 -1.7143619 -1.7142982 :EIG00016: -1.7116205 -1.6529298 -1.6467445 -1.6452562 -1.6422066 :EIG00021: -0.7232567 -0.6789607 -0.6740459 -0.6599405 -0.6571108 :EIG00026: -0.6528045 -0.6377775 -0.6346821 -0.6218948 -0.6180351 :EIG00031: -0.6049921 -0.6033241 -0.4588687 -0.4572156 -0.4542457 :EIG00036: -0.4509346 -0.4394725 -0.4324320 -0.4303878 -0.4279591 :EIG00041: -0.4254441 -0.3981494 -0.3789136 -0.3767989 0.2629049 :EIG00046: 0.2636777 0.2751108 0.2882525 0.3223857 0.3242720 :EIG00051: 0.3267834 0.3512844 0.3530077 0.3567722 0.3612608 :EIG00056: 0.3639847 0.3747813 0.3795372 0.3854712 0.3903234 :EIG00061: 0.3951333 0.3981902 0.4059204 0.4256495 0.4461652 :EIG00066: 0.4505787 0.4536029 0.4665850 0.4715366 0.4741081 :EIG00071: 0.4910403 0.5030354 0.5073834 0.5100815 0.5156035 :EIG00076: 0.5199420 0.5318511 0.5421252 0.5467949 0.5503856 :EIG00081: 0.7722697 0.7756215 0.7813399 0.7979923 0.8558055 :EIG00086: 0.8658588 0.8795067 0.8840863 0.8907381 0.8923813 :EIG00091: 0.8952864 0.8959350 0.9010473 0.9026745 0.9044362 :EIG00096: 0.9103405 0.9122240 0.9148542 0.9171786 0.9199913 :EIG00101: 0.9201878 0.9222581 0.9234565 0.9254905 0.9258011 :EIG00106: 0.9291473 0.9315153 0.9316657 0.9335585 0.9346147 :EIG00111: 0.9351437 0.9364943 0.9376248 0.9406005 0.9413811 :EIG00116: 0.9423635 0.9438875 0.9462409 0.9487976 0.9564122 :EIG00121: 0.9572317 0.9704955 0.9789505 0.9806881 0.9878920 :EIG00126: 0.9974116 0.9980300 1.0031815 1.0156526 1.0238794 :EIG00131: 1.0614156 1.0705830 1.0827445 1.0847057 1.0887082 :EIG00136: 1.0957874 1.1120989 1.1207368 1.1396905 1.1680422 :EIG00141: 1.1738691 1.1859889 1.1870280 1.1904564 1.1985227 :EIG00146: 1.2025302 1.2132412 1.2176488 1.2200770 1.3604495 :EIG00151: 1.4328828 1.4344725 1.4928058 1.5250177 1.5646460 :EIG00156: 1.6577881 1.6630009 1.6922191 1.6976419 1.6987505 :EIG00161: 1.7073985 1.7124956 1.7270499 1.7558768 1.7775900 :EIG00166: 1.7823068 1.7872442 1.7909462 1.8018518 1.8268342 :EIG00171: 1.8410892 1.8624669 1.8734850 1.8864021 1.9158892 :EIG00176: 1.9335537 1.9500117 1.9566127 1.9664494 1.9915736 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.534535 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9454 1.4723 0.0375 1.9805 1.9820 1.9829 0.2412 0.2734 0.4943 0.2877 0.1756 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4377 5.7787 -1.7141 0.0502 -0.5982 0.0056 -0.5888 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: 0.0852 0.3588 0.1668 0.3694 1.4221 0.6187 0.0319 0.3989 QXX QXY QYY QZZ UP TO R :VZZ001: -1.83354 1.95321 -1.27064 3.10419 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.692298 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2206 0.3684 0.1684 1.7425 1.7391 1.7390 0.0639 0.0805 0.0678 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6392 4.9431 -0.4501 0.0142 -0.6061 0.0048 -0.6014 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: 0.0457 0.4495 0.2775 0.4553 0.3542 0.4336 0.1636 0.4659 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48187 -9.61581 1.68840 1.79347 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732617 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0050 0.0171 0.0041 1.3391 1.3298 1.3361 0.0051 0.0024 0.0015 0.0029 0.0052 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: 1.6910 -0.6235 0.0427 -0.8106 0.0065 -1.2710 0.0018 -1.5263 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: 0.0141 0.3964 3.9623 0.4078 0.0106 0.6067 0.0023 0.5772 QXX QXY QYY QZZ UP TO R :VZZ003: -0.54023 0.07989 -0.02216 0.56238 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729406 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3362 1.3359 1.3320 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6254 0.0398 -0.8230 0.0061 -1.2966 0.0017 -1.5550 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: 0.0142 0.3927 3.9642 0.4097 0.0097 0.5920 0.0021 0.5594 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05330 -0.43588 -0.43531 0.38200 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.038776 :SUM : SUM OF EIGENVALUES = -75.086215242 :XSUM : SUM OF EIGENVALUES = -107.114965171 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24141222602 Phidc= 5.38961394078 Eimp-TrlogGimp= 2.21978756255 Tr(Sigma*G)/2-Phidc= -4.14820171476 = 8.73724272015 sum_i Sigma_oo(i)*n(i)/2= 4.40763585059 *n/2= 4.70903651685 :EORB -1.21954891706 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638089750 Ry :2S 001: 2S -38.326718416 Ry :2PP001: 2P* -31.795112246 Ry :2P 001: 2P -31.371040247 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 7.963508776 0.050501744 -7.963348642 0.000000000 :1S 002: 1S -2844.609707752 Ry :2S 002: 2S -451.594498009 Ry :2PP002: 2P* -425.808767023 Ry :2P 002: 2P -395.443432847 Ry :3S 002: 3S -95.598725019 Ry :3PP002: 3P* -84.732792530 Ry :3P 002: 3P -78.814273034 Ry :3DD002: 3D* -59.792579438 Ry :3D 002: 3D -58.526407801 Ry :4S 002: 4S -18.303764283 Ry :4PP002: 4P* -14.306916222 Ry :4P 002: 4P -13.049099197 Ry :4DD002: 4D* -6.500570067 Ry :4D 002: 4D -6.282431575 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.637805665 11.716463516 23.922733400 0.000000000 :1S 003: 1S -36.453397190 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.792223937 5.835314571 7.719092162 -16.109388583 :1S 004: 1S -36.456105249 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838166 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.601364 0.000000 8473.917449 8571.518813 :RTO002: 2 491.085189 0.000000 537553.515729 538044.600919 :RTO003: 3 14.975152 0.000000 304.060165 319.035317 :RTO004: 4 14.968865 0.000000 304.061544 319.030408 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3654860 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5345348 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6906798 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326174 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294058 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.03206 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3006689 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5426047 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900843 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7329842 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7295798 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0070857 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008632 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002922 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002462 :DIS : CHARGE DISTANCE ( 0.0070857 for atom 1 spin 1) 0.0017467 :BIG check (qbig,qrms,qtot) 0.236D-02 0.226D-02 0.175D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 7.602349703074892E-008 20 :PLANE: INTERSTITIAL TOTAL 55.59246 DISTAN 0.992D-02 % :CHARG: CLM CHARGE TOTAL 1.27514 DISTAN 0.595D-01 % :REDuction and DMIX in Broyd: 1.0953 0.2000 :INFO : Dynamic rescale 0.242D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 181 :INFO : Bounds 0.198D-01 0.200D+00 0.100D+01 0.198D-01 :DIRM : MEMORY 8/8 RESCALE 2.417 RED 1.045 PRED 0.104 NEXT 0.100 :INFO : DMIXM and Projections 0.198D-01 0.997D-01 :DIRP : |BROYD|= 0.209D-03 |PRATT|= 0.538D-03 ANGLE= 97.0 DEGREES :DIRB : |BROYD|= 0.757D-03 |PRATT|= 0.132D-02 ANGLE= 85.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.020 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3005743 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5425979 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900857 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7330185 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7295772 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.76627838 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 2.516 -2.100 -1.385 0.000 partial forces :FOR003: 3.ATOM 29.703 -29.102 -5.942 0.000 partial forces :FOR004: 4.ATOM 28.122 -11.412 -19.064 17.239 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.385 0.000 -2.100 partial forces :FCA003: 3.ATOM -5.942 0.000 -29.102 partial forces :FCA004: 4.ATOM -11.412 -19.064 17.239 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.384677977 0.000000000 -2.100104932 partial forces :FGL003: 3.ATOM -5.942111613 0.000000000 -29.102452706 partial forces :FGL004: 4.ATOM -11.412299719 -19.063901713 17.239364114 partial forces ------- LaTiO3.scf0 -------- --------- :ITE204:204. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23814E+00 :EFG001: EFG = -3.38320 *10**21 V / m**2 V20 TOT/SRF= 2.57207 0.06185 V22 TOT/SRF= -0.20706 -0.01128 V22M TOT/SRF= 1.88523 0.02390 V21 TOT/SRF= -0.07106 0.00288 V21M TOT/SRF= -0.23210 -0.01111 -1.69205 1.88523 -0.07106 -3.38320 0.00000 0.00000 1.88523 -1.27792 -0.23210 0.00000 0.39278 0.00000 -0.07106 -0.23210 2.96997 0.00000 0.00000 2.99042 MAIN DIRECTIONS OF THE EFG 1.0000 0.9003 -0.0451 -0.8979 1.0000 -0.0743 -0.0216 0.1149 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.0 :ETA001: ASYMM. ETA = 0.76781 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25869E+00 :EFG002: EFG = -10.87537 *10**21 V / m**2 V20 TOT/SRF= 1.55107 0.00572 V22 TOT/SRF= -2.59849 -0.00721 V22M TOT/SRF= -9.63564 -0.03064 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49400 -9.63564 0.00000 -10.87537 0.00000 0.00000 -9.63564 1.70298 0.00000 0.00000 9.08435 0.00000 0.00000 0.00000 1.79102 0.00000 0.00000 1.79102 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7660 0.0000 0.7660 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.67063 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71700E+00 :EFG003: EFG = 1.42415 *10**21 V / m**2 V20 TOT/SRF= 1.23335 0.64300 V22 TOT/SRF= -0.14946 0.10640 V22M TOT/SRF= 0.15692 0.06217 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86154 0.15692 0.00000 -0.92878 0.00000 0.00000 0.15692 -0.56261 0.00000 0.00000 -0.49537 0.00000 0.00000 0.00000 1.42415 0.00000 0.00000 1.42415 MAIN DIRECTIONS OF THE EFG 1.0000 0.4285 0.0000 -0.4285 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.2 :ETA003: ASYMM. ETA = 0.30433 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71690E+00 :EFG004: EFG = -1.50153 *10**21 V / m**2 V20 TOT/SRF= 0.51135 0.15808 V22 TOT/SRF= 0.58845 0.29787 V22M TOT/SRF= -0.36477 0.05895 V21 TOT/SRF= 0.90827 0.55298 V21M TOT/SRF= 0.75750 -0.02869 0.29322 -0.36477 0.90827 1.42055 0.00000 0.00000 -0.36477 -0.88368 0.75750 0.00000 0.08099 0.00000 0.90827 0.75750 0.59046 0.00000 0.00000 -1.50153 MAIN DIRECTIONS OF THE EFG 0.7371 1.0000 0.4953 0.2121 -0.8203 1.0000 1.0000 -0.5631 -0.5771 :ANG004: ANGLE WITH OLD X-AXIS = 56.6 :ETA004: ASYMM. ETA = 0.89213 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 7.376189171 -2.444703850 6.959280838 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.587899282 -40.833163431 -29.862825016 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 46.170506650 -17.254648679 -26.832302815 33.376942774 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1729537E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1729537E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086830E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086830E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9115134E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9115134E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8140905E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8140905E-03 :DEN : DENSITY INTEGRAL = -29861.87624070 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92165 -0.92165 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31417 -0.31417 :VZERO:v0,v0c,v0x -1.81587 -0.92165 -0.89422 v5,v5c,v5x -1.81587 -0.92165 -0.89422 :VZERY:v0,v0c,v0x -1.23911 -0.31417 -0.92493 v5,v5c,v5x -1.23911 -0.31417 -0.92493 :VZERX:v0,v0c,v0x -1.85362 -0.95639 -0.89723 v5,v5c,v5x -1.85362 -0.95639 -0.89723 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5249 E(BOTTOM)= -3.820 E(TOP)= -3.230 2 3 178 LOCAL ORBITAL :E1_0001: E( 1)= -1.7873 E(BOTTOM)= -2.229 E(TOP)= -1.345 1 2 182 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.197 E(TOP)= -200.000 0 -1 112 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6849 E(BOTTOM)= -2.237 E(TOP)= -1.133 4 5 186 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3680 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 194 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 98 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6019 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 190 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 196 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4693356 -3.4690136 -3.4687172 -3.4684120 -1.7489153 :EIG00006: -1.7485862 -1.7441272 -1.7438133 -1.7339055 -1.7338574 :EIG00011: -1.7309271 -1.7291805 -1.7170084 -1.7143718 -1.7143088 :EIG00016: -1.7116309 -1.6529166 -1.6467318 -1.6452429 -1.6421932 :EIG00021: -0.7232664 -0.6789622 -0.6740430 -0.6599384 -0.6570991 :EIG00026: -0.6528024 -0.6377893 -0.6346879 -0.6219014 -0.6180237 :EIG00031: -0.6050040 -0.6033150 -0.4588629 -0.4572069 -0.4542361 :EIG00036: -0.4509245 -0.4394636 -0.4324228 -0.4303793 -0.4279482 :EIG00041: -0.4254336 -0.3981440 -0.3789082 -0.3767938 0.2628985 :EIG00046: 0.2636689 0.2750982 0.2882599 0.3223711 0.3242713 :EIG00051: 0.3267711 0.3512796 0.3530012 0.3567628 0.3612525 :EIG00056: 0.3639835 0.3747862 0.3795325 0.3854626 0.3903223 :EIG00061: 0.3951364 0.3981865 0.4059143 0.4256650 0.4461748 :EIG00066: 0.4505899 0.4536097 0.4665871 0.4715547 0.4741042 :EIG00071: 0.4910480 0.5030373 0.5073892 0.5100702 0.5155894 :EIG00076: 0.5199290 0.5318464 0.5421216 0.5467953 0.5503821 :EIG00081: 0.7722632 0.7756147 0.7813318 0.7979851 0.8558045 :EIG00086: 0.8658587 0.8795107 0.8840862 0.8907549 0.8923871 :EIG00091: 0.8952977 0.8959475 0.9010657 0.9026845 0.9044604 :EIG00096: 0.9103623 0.9122435 0.9148794 0.9172053 0.9200158 :EIG00101: 0.9202142 0.9222834 0.9234804 0.9255073 0.9258263 :EIG00106: 0.9291718 0.9315407 0.9316894 0.9335766 0.9346413 :EIG00111: 0.9351681 0.9365147 0.9376505 0.9406232 0.9414037 :EIG00116: 0.9423870 0.9439137 0.9462643 0.9488066 0.9564188 :EIG00121: 0.9572455 0.9705081 0.9789488 0.9806821 0.9878862 :EIG00126: 0.9974125 0.9980338 1.0031807 1.0156518 1.0238860 :EIG00131: 1.0614203 1.0705886 1.0827515 1.0846996 1.0887085 :EIG00136: 1.0957882 1.1120992 1.1207369 1.1396952 1.1680479 :EIG00141: 1.1738754 1.1859791 1.1870262 1.1904444 1.1985204 :EIG00146: 1.2025283 1.2132435 1.2176503 1.2200806 1.3604499 :EIG00151: 1.4328856 1.4344747 1.4928076 1.5250196 1.5646477 :EIG00156: 1.6577937 1.6629985 1.6922226 1.6976421 1.6987525 :EIG00161: 1.7074023 1.7124964 1.7270529 1.7558766 1.7775880 :EIG00166: 1.7823067 1.7872427 1.7909481 1.8018497 1.8268329 :EIG00171: 1.8410873 1.8624720 1.8734907 1.8864075 1.9158885 :EIG00176: 1.9335536 1.9500112 1.9566119 1.9664479 1.9915717 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.534609 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4723 0.0375 1.9805 1.9820 1.9830 0.2412 0.2734 0.4943 0.2877 0.1757 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4378 5.7787 -1.7142 0.0502 -0.5982 0.0056 -0.5888 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: 0.0852 0.3588 0.1668 0.3695 1.4221 0.6187 0.0319 0.3989 QXX QXY QYY QZZ UP TO R :VZZ001: -1.83298 1.95319 -1.27121 3.10419 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.692268 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3684 0.1684 1.7425 1.7391 1.7390 0.0639 0.0805 0.0678 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6392 4.9431 -0.4501 0.0142 -0.6061 0.0048 -0.6014 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: 0.0457 0.4494 0.2775 0.4553 0.3542 0.4336 0.1636 0.4658 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48249 -9.61576 1.68779 1.79470 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732526 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0049 0.0171 0.0041 1.3391 1.3297 1.3361 0.0051 0.0024 0.0015 0.0029 0.0052 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: 1.6909 -0.6235 0.0427 -0.8105 0.0065 -1.2710 0.0018 -1.5263 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: 0.0141 0.3964 3.9622 0.4078 0.0106 0.6067 0.0023 0.5772 QXX QXY QYY QZZ UP TO R :VZZ003: -0.54025 0.07985 -0.02208 0.56234 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729438 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0041 0.0158 0.0039 1.3362 1.3359 1.3320 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6254 0.0398 -0.8230 0.0061 -1.2966 0.0017 -1.5550 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: 0.0142 0.3926 3.9643 0.4097 0.0097 0.5920 0.0021 0.5594 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05346 -0.43589 -0.43556 0.38210 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.038852 :SUM : SUM OF EIGENVALUES = -75.086413542 :XSUM : SUM OF EIGENVALUES = -107.115408447 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24141222602 Phidc= 5.38961394078 Eimp-TrlogGimp= 2.21978756255 Tr(Sigma*G)/2-Phidc= -4.14820171476 = 8.73724272015 sum_i Sigma_oo(i)*n(i)/2= 4.40763585059 *n/2= 4.70903651685 :EORB -1.21954891706 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638102612 Ry :2S 001: 2S -38.326735449 Ry :2PP001: 2P* -31.795128971 Ry :2P 001: 2P -31.371056982 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 8.299181974 0.324597872 -8.292831703 0.000000000 :1S 002: 1S -2844.609643648 Ry :2S 002: 2S -451.594430422 Ry :2PP002: 2P* -425.808699908 Ry :2P 002: 2P -395.443365552 Ry :3S 002: 3S -95.598658528 Ry :3PP002: 3P* -84.732725913 Ry :3P 002: 3P -78.814206733 Ry :3DD002: 3D* -59.792512444 Ry :3D 002: 3D -58.526340883 Ry :4S 002: 4S -18.303716946 Ry :4PP002: 4P* -14.306870167 Ry :4P 002: 4P -13.049054771 Ry :4DD002: 4D* -6.500528932 Ry :4D 002: 4D -6.282390943 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.632040999 11.731528108 23.908928375 0.000000000 :1S 003: 1S -36.453349893 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.814936684 5.834165524 7.736318768 -16.128041635 :1S 004: 1S -36.456145775 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838162 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.601613 0.000000 8473.917447 8571.519060 :RTO002: 2 491.092943 0.000000 537553.512842 538044.605784 :RTO003: 3 14.974780 0.000000 304.060157 319.034937 :RTO004: 4 14.968810 0.000000 304.061579 319.030389 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3654896 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5346086 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6906498 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7325256 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294379 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.03213 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3005743 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5425979 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900857 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7330185 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7295772 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0070158 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007906 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004071 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002149 :DIS : CHARGE DISTANCE ( 0.0070158 for atom 1 spin 1) 0.0017287 :BIG check (qbig,qrms,qtot) 0.234D-02 0.224D-02 0.173D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 7.588130983480089E-008 20 :PLANE: INTERSTITIAL TOTAL 55.59239 DISTAN 0.991D-02 % :CHARG: CLM CHARGE TOTAL 1.27514 DISTAN 0.590D-01 % :REDuction and DMIX in Broyd: 1.0953 0.2000 :INFO : Dynamic rescale 0.240D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 182 :INFO : Bounds 0.199D-01 0.200D+00 0.101D+01 0.199D-01 :DIRM : MEMORY 8/8 RESCALE 2.403 RED 0.992 PRED 0.100 NEXT 0.099 :INFO : DMIXM and Projections 0.199D-01 0.986D-01 :DIRP : |BROYD|= 0.190D-03 |PRATT|= 0.539D-03 ANGLE= 120.5 DEGREES :DIRB : |BROYD|= 0.523D-03 |PRATT|= 0.132D-02 ANGLE= 116.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.020 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3005074 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5426247 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900858 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7330119 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7295754 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.76620566 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 2.505 -2.120 -1.334 0.000 partial forces :FOR003: 3.ATOM 29.704 -29.102 -5.954 0.000 partial forces :FOR004: 4.ATOM 28.153 -11.420 -19.096 17.249 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.334 0.000 -2.120 partial forces :FCA003: 3.ATOM -5.954 0.000 -29.102 partial forces :FCA004: 4.ATOM -11.420 -19.096 17.249 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.333550865 0.000000000 -2.120105978 partial forces :FGL003: 3.ATOM -5.953896641 0.000000000 -29.101635323 partial forces :FGL004: 4.ATOM -11.420483155 -19.095984047 17.248901139 partial forces ------- LaTiO3.scf0 -------- --------- :ITE205:205. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23815E+00 :EFG001: EFG = -3.38393 *10**21 V / m**2 V20 TOT/SRF= 2.57167 0.06184 V22 TOT/SRF= -0.20592 -0.01125 V22M TOT/SRF= 1.88627 0.02394 V21 TOT/SRF= -0.07006 0.00290 V21M TOT/SRF= -0.23340 -0.01114 -1.69068 1.88627 -0.07006 -3.38393 0.00000 0.00000 1.88627 -1.27883 -0.23340 0.00000 0.39386 0.00000 -0.07006 -0.23340 2.96951 0.00000 0.00000 2.99007 MAIN DIRECTIONS OF THE EFG 1.0000 0.9010 -0.0450 -0.8985 1.0000 -0.0746 -0.0220 0.1151 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.1 :ETA001: ASYMM. ETA = 0.76722 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25868E+00 :EFG002: EFG = -10.87510 *10**21 V / m**2 V20 TOT/SRF= 1.55117 0.00572 V22 TOT/SRF= -2.59828 -0.00721 V22M TOT/SRF= -9.63535 -0.03064 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49384 -9.63535 0.00000 -10.87510 0.00000 0.00000 -9.63535 1.70271 0.00000 0.00000 9.08396 0.00000 0.00000 0.00000 1.79113 0.00000 0.00000 1.79113 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7661 0.0000 0.7661 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.67060 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71700E+00 :EFG003: EFG = 1.42289 *10**21 V / m**2 V20 TOT/SRF= 1.23226 0.64295 V22 TOT/SRF= -0.14984 0.10640 V22M TOT/SRF= 0.15697 0.06217 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86128 0.15697 0.00000 -0.92844 0.00000 0.00000 0.15697 -0.56160 0.00000 0.00000 -0.49444 0.00000 0.00000 0.00000 1.42289 0.00000 0.00000 1.42289 MAIN DIRECTIONS OF THE EFG 1.0000 0.4279 0.0000 -0.4279 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.2 :ETA003: ASYMM. ETA = 0.30502 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71689E+00 :EFG004: EFG = -1.50112 *10**21 V / m**2 V20 TOT/SRF= 0.51112 0.15808 V22 TOT/SRF= 0.58798 0.29786 V22M TOT/SRF= -0.36486 0.05894 V21 TOT/SRF= 0.90746 0.55296 V21M TOT/SRF= 0.75762 -0.02869 0.29288 -0.36486 0.90746 1.41955 0.00000 0.00000 -0.36486 -0.88307 0.75762 0.00000 0.08157 0.00000 0.90746 0.75762 0.59019 0.00000 0.00000 -1.50112 MAIN DIRECTIONS OF THE EFG 0.7367 1.0000 0.4953 0.2123 -0.8201 1.0000 1.0000 -0.5626 -0.5772 :ANG004: ANGLE WITH OLD X-AXIS = 56.6 :ETA004: ASYMM. ETA = 0.89132 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 7.308668498 -2.460452359 6.882064328 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.579260629 -40.804494494 -29.887369153 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 46.121166113 -17.238623897 -26.786372974 33.353890817 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1729500E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1729500E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086827E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5086827E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9116702E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9116702E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8141715E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8141715E-03 :DEN : DENSITY INTEGRAL = -29861.87604451 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92165 -0.92165 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31417 -0.31417 :VZERO:v0,v0c,v0x -1.81587 -0.92165 -0.89422 v5,v5c,v5x -1.81587 -0.92165 -0.89422 :VZERY:v0,v0c,v0x -1.23910 -0.31417 -0.92493 v5,v5c,v5x -1.23910 -0.31417 -0.92493 :VZERX:v0,v0c,v0x -1.85361 -0.95638 -0.89723 v5,v5c,v5x -1.85361 -0.95638 -0.89723 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5249 E(BOTTOM)= -3.820 E(TOP)= -3.230 2 3 178 LOCAL ORBITAL :E1_0001: E( 1)= -1.7872 E(BOTTOM)= -2.229 E(TOP)= -1.345 1 2 177 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.197 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6849 E(BOTTOM)= -2.237 E(TOP)= -1.133 4 5 186 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3680 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 194 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6019 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 192 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 195 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4693062 -3.4689841 -3.4686877 -3.4683825 -1.7488871 :EIG00006: -1.7485579 -1.7440984 -1.7437847 -1.7338819 -1.7338313 :EIG00011: -1.7309052 -1.7291562 -1.7169783 -1.7143450 -1.7142765 :EIG00016: -1.7116008 -1.6529260 -1.6467400 -1.6452524 -1.6422027 :EIG00021: -0.7232685 -0.6789626 -0.6740437 -0.6599395 -0.6570995 :EIG00026: -0.6528035 -0.6377909 -0.6346886 -0.6219019 -0.6180230 :EIG00031: -0.6050043 -0.6033140 -0.4588699 -0.4572145 -0.4542438 :EIG00036: -0.4509326 -0.4394718 -0.4324299 -0.4303864 -0.4279556 :EIG00041: -0.4254406 -0.3981505 -0.3789144 -0.3768000 0.2629012 :EIG00046: 0.2636689 0.2751016 0.2882671 0.3223756 0.3242801 :EIG00051: 0.3267769 0.3512795 0.3530010 0.3567629 0.3612516 :EIG00056: 0.3639836 0.3747866 0.3795342 0.3854625 0.3903221 :EIG00061: 0.3951389 0.3981870 0.4059135 0.4256662 0.4461748 :EIG00066: 0.4505945 0.4536093 0.4665856 0.4715542 0.4741029 :EIG00071: 0.4910465 0.5030358 0.5073879 0.5100694 0.5155897 :EIG00076: 0.5199279 0.5318448 0.5421210 0.5467965 0.5503823 :EIG00081: 0.7722790 0.7756315 0.7813453 0.7979998 0.8558184 :EIG00086: 0.8658673 0.8795164 0.8840981 0.8907476 0.8923922 :EIG00091: 0.8952991 0.8959469 0.9010588 0.9026835 0.9044493 :EIG00096: 0.9103526 0.9122370 0.9148678 0.9171929 0.9200043 :EIG00101: 0.9202020 0.9222720 0.9234701 0.9255057 0.9258157 :EIG00106: 0.9291616 0.9315295 0.9316785 0.9335706 0.9346295 :EIG00111: 0.9351578 0.9365095 0.9376388 0.9406139 0.9413946 :EIG00116: 0.9423777 0.9439022 0.9462557 0.9488097 0.9564216 :EIG00121: 0.9572411 0.9705088 0.9789564 0.9806936 0.9879022 :EIG00126: 0.9974163 0.9980354 1.0031851 1.0156648 1.0238814 :EIG00131: 1.0614168 1.0705829 1.0827460 1.0847182 1.0887113 :EIG00136: 1.0957869 1.1120999 1.1207404 1.1396947 1.1680421 :EIG00141: 1.1738688 1.1859897 1.1870255 1.1904572 1.1985262 :EIG00146: 1.2025402 1.2132399 1.2176463 1.2200754 1.3604482 :EIG00151: 1.4328821 1.4344724 1.4928043 1.5250171 1.5646452 :EIG00156: 1.6577905 1.6629950 1.6922220 1.6976425 1.6987521 :EIG00161: 1.7074015 1.7124955 1.7270501 1.7558761 1.7775898 :EIG00166: 1.7823065 1.7872451 1.7909470 1.8018529 1.8268345 :EIG00171: 1.8410878 1.8624707 1.8734891 1.8864063 1.9158895 :EIG00176: 1.9335544 1.9500102 1.9566125 1.9664464 1.9915719 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.534551 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4722 0.0375 1.9805 1.9820 1.9830 0.2412 0.2734 0.4943 0.2877 0.1756 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4377 5.7787 -1.7141 0.0502 -0.5982 0.0056 -0.5888 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: 0.0852 0.3588 0.1668 0.3695 1.4221 0.6187 0.0319 0.3989 QXX QXY QYY QZZ UP TO R :VZZ001: -1.83336 1.95264 -1.27080 3.10416 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.692398 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2206 0.3684 0.1684 1.7425 1.7391 1.7390 0.0639 0.0805 0.0678 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6392 4.9432 -0.4501 0.0142 -0.6061 0.0048 -0.6014 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: 0.0457 0.4494 0.2775 0.4553 0.3542 0.4336 0.1636 0.4658 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48231 -9.61575 1.68769 1.79462 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732558 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0049 0.0171 0.0041 1.3391 1.3297 1.3361 0.0051 0.0024 0.0015 0.0029 0.0052 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: 1.6910 -0.6235 0.0427 -0.8106 0.0065 -1.2710 0.0018 -1.5263 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: 0.0141 0.3964 3.9622 0.4078 0.0106 0.6067 0.0023 0.5772 QXX QXY QYY QZZ UP TO R :VZZ003: -0.54004 0.07987 -0.02176 0.56180 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729443 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0041 0.0158 0.0039 1.3362 1.3359 1.3320 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6254 0.0398 -0.8230 0.0061 -1.2966 0.0017 -1.5550 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: 0.0142 0.3926 3.9643 0.4097 0.0097 0.5920 0.0021 0.5594 QXX QXY QYY QZZ UP TO R :VZZ004: 0.05332 -0.43593 -0.43534 0.38201 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.038608 :SUM : SUM OF EIGENVALUES = -75.085860165 :XSUM : SUM OF EIGENVALUES = -107.114512988 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24141222602 Phidc= 5.38961394078 Eimp-TrlogGimp= 2.21978756255 Tr(Sigma*G)/2-Phidc= -4.14820171476 = 8.73724272015 sum_i Sigma_oo(i)*n(i)/2= 4.40763585059 *n/2= 4.70903651685 :EORB -1.21954891706 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638043161 Ry :2S 001: 2S -38.326687926 Ry :2PP001: 2P* -31.795079927 Ry :2P 001: 2P -31.371008045 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 8.234880477 0.328593682 -8.228321983 0.000000000 :1S 002: 1S -2844.609655187 Ry :2S 002: 2S -451.594445349 Ry :2PP002: 2P* -425.808714208 Ry :2P 002: 2P -395.443380080 Ry :3S 002: 3S -95.598677497 Ry :3PP002: 3P* -84.732744702 Ry :3P 002: 3P -78.814225654 Ry :3DD002: 3D* -59.792530966 Ry :3D 002: 3D -58.526359462 Ry :4S 002: 4S -18.303734601 Ry :4PP002: 4P* -14.306887508 Ry :4P 002: 4P -13.049071769 Ry :4DD002: 4D* -6.500545139 Ry :4D 002: 4D -6.282407041 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.634792832 11.712460778 23.921338837 0.000000000 :1S 003: 1S -36.453346250 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.796033746 5.830140176 7.721210931 -16.114690561 :1S 004: 1S -36.456140208 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838163 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.601376 0.000000 8473.917272 8571.518648 :RTO002: 2 491.093171 0.000000 537553.512654 538044.605824 :RTO003: 3 14.975108 0.000000 304.060150 319.035258 :RTO004: 4 14.968830 0.000000 304.061569 319.030399 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3655039 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5345507 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6907797 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7325581 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294428 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.03260 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3005074 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5426247 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900858 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7330119 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7295754 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0070918 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008505 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003764 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002110 :DIS : CHARGE DISTANCE ( 0.0070918 for atom 1 spin 1) 0.0017481 :BIG check (qbig,qrms,qtot) 0.236D-02 0.226D-02 0.175D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 7.472146543370669E-008 20 :PLANE: INTERSTITIAL TOTAL 55.59217 DISTAN 0.983D-02 % :CHARG: CLM CHARGE TOTAL 1.27514 DISTAN 0.596D-01 % :REDuction and DMIX in Broyd: 1.0953 0.2000 :INFO : Dynamic rescale 0.239D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 183 :INFO : Bounds 0.198D-01 0.200D+00 0.233D+00 0.198D-01 :DIRM : MEMORY 8/8 RESCALE 2.392 RED 1.007 PRED 0.099 NEXT 0.428 :INFO : DMIXM and Projections 0.198D-01 0.428D+00 :DIRP : |BROYD|= 0.113D-01 |PRATT|= 0.528D-03 ANGLE= 21.3 DEGREES :DIRB : |BROYD|= 0.213D-01 |PRATT|= 0.132D-02 ANGLE= 29.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.020 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3139820 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5402386 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6898859 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7328323 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292738 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.76640997 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 2.521 -2.132 -1.346 0.000 partial forces :FOR003: 3.ATOM 29.697 -29.092 -5.966 0.000 partial forces :FOR004: 4.ATOM 28.122 -11.408 -19.065 17.239 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.346 0.000 -2.132 partial forces :FCA003: 3.ATOM -5.966 0.000 -29.092 partial forces :FCA004: 4.ATOM -11.408 -19.065 17.239 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.346257655 0.000000000 -2.131858677 partial forces :FGL003: 3.ATOM -5.966030316 0.000000000 -29.092033716 partial forces :FGL004: 4.ATOM -11.408483721 -19.065162043 17.239200256 partial forces ------- LaTiO3.scf0 -------- --------- :ITE206:206. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23780E+00 :EFG001: EFG = -3.38545 *10**21 V / m**2 V20 TOT/SRF= 2.58462 0.06199 V22 TOT/SRF= -0.23557 -0.01171 V22M TOT/SRF= 1.87746 0.02371 V21 TOT/SRF= -0.07830 0.00275 V21M TOT/SRF= -0.21158 -0.01076 -1.72780 1.87746 -0.07830 -3.38545 0.00000 0.00000 1.87746 -1.25666 -0.21158 0.00000 0.38294 0.00000 -0.07830 -0.21158 2.98446 0.00000 0.00000 3.00251 MAIN DIRECTIONS OF THE EFG 1.0000 0.8855 -0.0440 -0.8836 1.0000 -0.0691 -0.0171 0.1080 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 41.6 :ETA001: ASYMM. ETA = 0.77377 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25917E+00 :EFG002: EFG = -10.87271 *10**21 V / m**2 V20 TOT/SRF= 1.55288 0.00563 V22 TOT/SRF= -2.60061 -0.00714 V22M TOT/SRF= -9.63123 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49717 -9.63123 0.00000 -10.87271 0.00000 0.00000 -9.63123 1.70406 0.00000 0.00000 9.07960 0.00000 0.00000 0.00000 1.79311 0.00000 0.00000 1.79311 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7658 0.0000 0.7658 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67016 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71718E+00 :EFG003: EFG = 1.43181 *10**21 V / m**2 V20 TOT/SRF= 1.23998 0.64418 V22 TOT/SRF= -0.14728 0.10648 V22M TOT/SRF= 0.15603 0.06217 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86319 0.15603 0.00000 -0.93047 0.00000 0.00000 0.15603 -0.56862 0.00000 0.00000 -0.50134 0.00000 0.00000 0.00000 1.43181 0.00000 0.00000 1.43181 MAIN DIRECTIONS OF THE EFG 1.0000 0.4312 0.0000 -0.4312 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.3 :ETA003: ASYMM. ETA = 0.29971 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71716E+00 :EFG004: EFG = -1.50535 *10**21 V / m**2 V20 TOT/SRF= 0.51531 0.15805 V22 TOT/SRF= 0.59159 0.29821 V22M TOT/SRF= -0.36392 0.05898 V21 TOT/SRF= 0.91665 0.55378 V21M TOT/SRF= 0.75608 -0.02868 0.29408 -0.36392 0.91665 1.43114 0.00000 0.00000 -0.36392 -0.88911 0.75608 0.00000 0.07421 0.00000 0.91665 0.75608 0.59503 0.00000 0.00000 -1.50535 MAIN DIRECTIONS OF THE EFG 0.7390 1.0000 0.4959 0.2100 -0.8223 1.0000 1.0000 -0.5663 -0.5764 :ANG004: ANGLE WITH OLD X-AXIS = 56.5 :ETA004: ASYMM. ETA = 0.90141 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 12.681620122 -5.589511020 11.383358708 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.372479730 -39.985986422 -30.635071470 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.814119190 -17.032421576 -26.585267743 33.197193728 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1731010E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1731010E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087397E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087397E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9110775E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9110775E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8146432E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8146432E-03 :DEN : DENSITY INTEGRAL = -29861.88336435 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92206 -0.92206 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31466 -0.31466 :VZERO:v0,v0c,v0x -1.81644 -0.92206 -0.89438 v5,v5c,v5x -1.81644 -0.92206 -0.89438 :VZERY:v0,v0c,v0x -1.23978 -0.31466 -0.92512 v5,v5c,v5x -1.23978 -0.31466 -0.92512 :VZERX:v0,v0c,v0x -1.85429 -0.95691 -0.89737 v5,v5c,v5x -1.85429 -0.95691 -0.89737 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5266 E(BOTTOM)= -3.821 E(TOP)= -3.232 2 3 180 LOCAL ORBITAL :E1_0001: E( 1)= -1.7888 E(BOTTOM)= -2.231 E(TOP)= -1.347 1 2 178 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.195 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6844 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 186 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3675 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 191 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6018 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 194 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6032 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 195 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4709726 -3.4706508 -3.4703548 -3.4700499 -1.7504377 :EIG00006: -1.7501132 -1.7456723 -1.7453578 -1.7353848 -1.7353469 :EIG00011: -1.7323911 -1.7306824 -1.7184975 -1.7158397 -1.7158135 :EIG00016: -1.7131380 -1.6524397 -1.6463116 -1.6447614 -1.6417125 :EIG00021: -0.7230799 -0.6788199 -0.6738766 -0.6597668 -0.6569125 :EIG00026: -0.6526311 -0.6376420 -0.6345540 -0.6217829 -0.6178878 :EIG00031: -0.6049152 -0.6032018 -0.4584359 -0.4567784 -0.4537958 :EIG00036: -0.4504745 -0.4389852 -0.4319950 -0.4299479 -0.4275209 :EIG00041: -0.4250232 -0.3977698 -0.3785331 -0.3764148 0.2629002 :EIG00046: 0.2637736 0.2750199 0.2881669 0.3221531 0.3240325 :EIG00051: 0.3265417 0.3513966 0.3531177 0.3568432 0.3613697 :EIG00056: 0.3640747 0.3748754 0.3795497 0.3855476 0.3904296 :EIG00061: 0.3952070 0.3982708 0.4060441 0.4257656 0.4463146 :EIG00066: 0.4506115 0.4537835 0.4667806 0.4717676 0.4742788 :EIG00071: 0.4912582 0.5032336 0.5075817 0.5101933 0.5156669 :EIG00076: 0.5200597 0.5320166 0.5422678 0.5469087 0.5504953 :EIG00081: 0.7714988 0.7747932 0.7805293 0.7971022 0.8550950 :EIG00086: 0.8652644 0.8792082 0.8834463 0.8910661 0.8920204 :EIG00091: 0.8951355 0.8958674 0.9013369 0.9026073 0.9049145 :EIG00096: 0.9107588 0.9124981 0.9153426 0.9176965 0.9204932 :EIG00101: 0.9207182 0.9227424 0.9238881 0.9255018 0.9262524 :EIG00106: 0.9295630 0.9319491 0.9321325 0.9337222 0.9350861 :EIG00111: 0.9355563 0.9366766 0.9381104 0.9409680 0.9417628 :EIG00116: 0.9427401 0.9443519 0.9465827 0.9485889 0.9561057 :EIG00121: 0.9574824 0.9704439 0.9784357 0.9800785 0.9870697 :EIG00126: 0.9971372 0.9981131 1.0030680 1.0150559 1.0242178 :EIG00131: 1.0617001 1.0709423 1.0831060 1.0838520 1.0887096 :EIG00136: 1.0959540 1.1121089 1.1206467 1.1397153 1.1684212 :EIG00141: 1.1742950 1.1852433 1.1871975 1.1896058 1.1982131 :EIG00146: 1.2021257 1.2135095 1.2179254 1.2204121 1.3606751 :EIG00151: 1.4331899 1.4347402 1.4930756 1.5252620 1.5648881 :EIG00156: 1.6580750 1.6632953 1.6923648 1.6977275 1.6988832 :EIG00161: 1.7075419 1.7126354 1.7273215 1.7559744 1.7776057 :EIG00166: 1.7824807 1.7872466 1.7910961 1.8018005 1.8268852 :EIG00171: 1.8411074 1.8626137 1.8736475 1.8865498 1.9159663 :EIG00176: 1.9336638 1.9501545 1.9567265 1.9666569 1.9916571 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.539911 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9457 1.4773 0.0375 1.9806 1.9821 1.9830 0.2421 0.2743 0.4960 0.2885 0.1764 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4394 5.7790 -1.7157 0.0503 -0.5981 0.0056 -0.5886 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: 0.0853 0.3582 0.1667 0.3696 1.4270 0.6186 0.0319 0.3990 QXX QXY QYY QZZ UP TO R :VZZ001: -1.83562 1.96449 -1.28145 3.11706 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691575 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2206 0.3681 0.1680 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0756 0.0804 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6387 4.9430 -0.4496 0.0142 -0.6059 0.0048 -0.6013 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: 0.0457 0.4495 0.2776 0.4553 0.3539 0.4337 0.1633 0.4655 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48132 -9.61344 1.68644 1.79488 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732055 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0045 0.0171 0.0041 1.3391 1.3298 1.3356 0.0051 0.0024 0.0015 0.0029 0.0052 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: 1.6909 -0.6234 0.0427 -0.8100 0.0065 -1.2711 0.0018 -1.5271 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: 0.0141 0.3961 3.9618 0.4078 0.0106 0.6064 0.0023 0.5770 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55120 0.07877 -0.04157 0.59277 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729255 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0039 0.0158 0.0039 1.3360 1.3360 1.3318 0.0030 0.0026 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8224 0.0061 -1.2967 0.0017 -1.5558 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: 0.0142 0.3926 3.9640 0.4098 0.0097 0.5919 0.0021 0.5593 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06146 -0.43378 -0.45095 0.38949 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.051600 :SUM : SUM OF EIGENVALUES = -75.105042369 :XSUM : SUM OF EIGENVALUES = -107.143030909 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24141222602 Phidc= 5.38961394078 Eimp-TrlogGimp= 2.21978756255 Tr(Sigma*G)/2-Phidc= -4.14820171476 = 8.73724272015 sum_i Sigma_oo(i)*n(i)/2= 4.40763585059 *n/2= 4.70903651685 :EORB -1.21954891706 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.640269405 Ry :2S 001: 2S -38.328983614 Ry :2PP001: 2P* -31.797375131 Ry :2P 001: 2P -31.373303172 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 12.697697683 3.270979397 -12.269157275 0.000000000 :1S 002: 1S -2844.608802271 Ry :2S 002: 2S -451.593642118 Ry :2PP002: 2P* -425.807900789 Ry :2P 002: 2P -395.442570372 Ry :3S 002: 3S -95.597969911 Ry :3PP002: 3P* -84.732032397 Ry :3P 002: 3P -78.813518371 Ry :3DD002: 3D* -59.791810268 Ry :3D 002: 3D -58.525640522 Ry :4S 002: 4S -18.303138845 Ry :4PP002: 4P* -14.306295521 Ry :4P 002: 4P -13.048485488 Ry :4DD002: 4D* -6.499968961 Ry :4D 002: 4D -6.281832548 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.774478599 11.597572819 24.132322909 0.000000000 :1S 003: 1S -36.453059438 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.797073444 5.878108814 7.786651203 -16.066918493 :1S 004: 1S -36.456177177 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838152 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.614913 0.000000 8473.916723 8571.531636 :RTO002: 2 491.078727 0.000000 537553.484963 538044.563690 :RTO003: 3 14.974443 0.000000 304.059871 319.034314 :RTO004: 4 14.969432 0.000000 304.061555 319.030987 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3639189 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5399112 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899570 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7320545 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292549 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.04565 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3139820 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5402386 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6898859 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7328323 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292738 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016668 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003361 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0009907 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001503 :DIS : CHARGE DISTANCE ( 0.0016668 for atom 1 spin 1) 0.0006588 :BIG check (qbig,qrms,qtot) 0.556D-03 0.626D-03 0.659D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.014645726139403E-008 20 :PLANE: INTERSTITIAL TOTAL 55.62403 DISTAN 0.362D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.252D-01 % :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.240D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 184 :INFO : Bounds 0.395D-01 0.200D+00 0.105D+00 0.395D-01 :DIRM : MEMORY 8/8 RESCALE 2.400 RED 0.415 PRED 0.428 NEXT 0.949 :INFO : DMIXM and Projections 0.395D-01 0.949D+00 :DIRP : |BROYD|= 0.254D-02 |PRATT|= 0.391D-03 ANGLE= 67.2 DEGREES :DIRB : |BROYD|= 0.688D-02 |PRATT|= 0.110D-02 ANGLE= 64.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3132693 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5402633 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899363 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7328844 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292994 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.75640578 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 2.482 -2.319 -0.886 0.000 partial forces :FOR003: 3.ATOM 29.124 -28.388 -6.503 0.000 partial forces :FOR004: 4.ATOM 27.771 -11.154 -18.799 17.130 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.886 0.000 -2.319 partial forces :FCA003: 3.ATOM -6.503 0.000 -28.388 partial forces :FCA004: 4.ATOM -11.154 -18.799 17.130 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 -0.885798567 0.000000000 -2.318531623 partial forces :FGL003: 3.ATOM -6.502748561 0.000000000 -28.388413603 partial forces :FGL004: 4.ATOM -11.154312762 -18.798616540 17.130275235 partial forces ------- LaTiO3.scf0 -------- --------- :ITE207:207. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23777E+00 :EFG001: EFG = -3.39338 *10**21 V / m**2 V20 TOT/SRF= 2.60307 0.06241 V22 TOT/SRF= -0.25735 -0.01224 V22M TOT/SRF= 1.87232 0.02357 V21 TOT/SRF= -0.08988 0.00250 V21M TOT/SRF= -0.19522 -0.01037 -1.76023 1.87232 -0.08988 -3.39338 0.00000 0.00000 1.87232 -1.24553 -0.19522 0.00000 0.37090 0.00000 -0.08988 -0.19522 3.00577 0.00000 0.00000 3.02247 MAIN DIRECTIONS OF THE EFG 1.0000 0.8742 -0.0443 -0.8729 1.0000 -0.0652 -0.0126 0.1039 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 41.2 :ETA001: ASYMM. ETA = 0.78140 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25917E+00 :EFG002: EFG = -10.87256 *10**21 V / m**2 V20 TOT/SRF= 1.55113 0.00562 V22 TOT/SRF= -2.60051 -0.00710 V22M TOT/SRF= -9.63214 -0.03062 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49606 -9.63214 0.00000 -10.87256 0.00000 0.00000 -9.63214 1.70497 0.00000 0.00000 9.08147 0.00000 0.00000 0.00000 1.79110 0.00000 0.00000 1.79110 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7658 0.0000 0.7658 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.4 :ETA002: ASYMM. ETA = 0.67053 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71712E+00 :EFG003: EFG = 1.43669 *10**21 V / m**2 V20 TOT/SRF= 1.24421 0.64441 V22 TOT/SRF= -0.14313 0.10661 V22M TOT/SRF= 0.15457 0.06212 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86148 0.15457 0.00000 -0.92901 0.00000 0.00000 0.15457 -0.57522 0.00000 0.00000 -0.50768 0.00000 0.00000 0.00000 1.43669 0.00000 0.00000 1.43669 MAIN DIRECTIONS OF THE EFG 1.0000 0.4369 0.0000 -0.4369 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.6 :ETA003: ASYMM. ETA = 0.29326 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71717E+00 :EFG004: EFG = -1.50659 *10**21 V / m**2 V20 TOT/SRF= 0.51541 0.15787 V22 TOT/SRF= 0.59209 0.29826 V22M TOT/SRF= -0.36398 0.05898 V21 TOT/SRF= 0.91995 0.55378 V21M TOT/SRF= 0.75575 -0.02869 0.29452 -0.36398 0.91995 1.43431 0.00000 0.00000 -0.36398 -0.88966 0.75575 0.00000 0.07228 0.00000 0.91995 0.75575 0.59514 0.00000 0.00000 -1.50659 MAIN DIRECTIONS OF THE EFG 0.7403 1.0000 0.4968 0.2093 -0.8245 1.0000 1.0000 -0.5678 -0.5770 :ANG004: ANGLE WITH OLD X-AXIS = 56.5 :ETA004: ASYMM. ETA = 0.90405 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 11.971936261 -5.279731846 10.744844786 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.390558734 -40.171461732 -30.421408118 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 46.074592406 -17.117786292 -26.811129686 33.331858376 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1731145E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1731145E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087126E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087126E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9100450E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9100450E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8144897E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8144897E-03 :DEN : DENSITY INTEGRAL = -29861.87524558 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92199 -0.92199 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31462 -0.31462 :VZERO:v0,v0c,v0x -1.81639 -0.92199 -0.89440 v5,v5c,v5x -1.81639 -0.92199 -0.89440 :VZERY:v0,v0c,v0x -1.23974 -0.31462 -0.92513 v5,v5c,v5x -1.23974 -0.31462 -0.92513 :VZERX:v0,v0c,v0x -1.85432 -0.95698 -0.89735 v5,v5c,v5x -1.85432 -0.95698 -0.89735 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5266 E(BOTTOM)= -3.821 E(TOP)= -3.232 2 3 184 LOCAL ORBITAL :E1_0001: E( 1)= -1.7889 E(BOTTOM)= -2.231 E(TOP)= -1.347 1 2 177 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.195 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6844 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 189 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3675 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 192 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 103 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6018 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 193 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6032 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 193 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4710353 -3.4707135 -3.4704176 -3.4701127 -1.7505729 :EIG00006: -1.7502496 -1.7458125 -1.7454957 -1.7354141 -1.7354036 :EIG00011: -1.7323824 -1.7307107 -1.7185148 -1.7158907 -1.7157882 :EIG00016: -1.7131511 -1.6524255 -1.6463004 -1.6447469 -1.6416977 :EIG00021: -0.7230760 -0.6788348 -0.6738968 -0.6597809 -0.6569451 :EIG00026: -0.6526441 -0.6376371 -0.6345601 -0.6217908 -0.6179246 :EIG00031: -0.6049118 -0.6032340 -0.4584271 -0.4567682 -0.4537880 :EIG00036: -0.4504633 -0.4389748 -0.4319928 -0.4299442 -0.4275195 :EIG00041: -0.4250191 -0.3977588 -0.3785290 -0.3764100 0.2628804 :EIG00046: 0.2637695 0.2750100 0.2880979 0.3221625 0.3239740 :EIG00051: 0.3265357 0.3513833 0.3531046 0.3568352 0.3613795 :EIG00056: 0.3640598 0.3748580 0.3795310 0.3855479 0.3904154 :EIG00061: 0.3951702 0.3982708 0.4060313 0.4257287 0.4462882 :EIG00066: 0.4505560 0.4537588 0.4667704 0.4717242 0.4742699 :EIG00071: 0.4912391 0.5032188 0.5075622 0.5101937 0.5156687 :EIG00076: 0.5200643 0.5320115 0.5422603 0.5468809 0.5504797 :EIG00081: 0.7714570 0.7747246 0.7805185 0.7970867 0.8550265 :EIG00086: 0.8652822 0.8791996 0.8833800 0.8910768 0.8919955 :EIG00091: 0.8951082 0.8958653 0.9013466 0.9026210 0.9049325 :EIG00096: 0.9107737 0.9124955 0.9153616 0.9177177 0.9205101 :EIG00101: 0.9207353 0.9227589 0.9239001 0.9254779 0.9262723 :EIG00106: 0.9295757 0.9319673 0.9321507 0.9337421 0.9351045 :EIG00111: 0.9355737 0.9366765 0.9381297 0.9409806 0.9417739 :EIG00116: 0.9427565 0.9443726 0.9465946 0.9485884 0.9561238 :EIG00121: 0.9574905 0.9704391 0.9784196 0.9800600 0.9870127 :EIG00126: 0.9971201 0.9981104 1.0030431 1.0149894 1.0242125 :EIG00131: 1.0616941 1.0709405 1.0831013 1.0837770 1.0886737 :EIG00136: 1.0959377 1.1121049 1.1206356 1.1397186 1.1684229 :EIG00141: 1.1742971 1.1852433 1.1871889 1.1896184 1.1981748 :EIG00146: 1.2020836 1.2135093 1.2179286 1.2204140 1.3606633 :EIG00151: 1.4331812 1.4347254 1.4930687 1.5252526 1.5648849 :EIG00156: 1.6580621 1.6632954 1.6923515 1.6977089 1.6988705 :EIG00161: 1.7075293 1.7126283 1.7272985 1.7559630 1.7775864 :EIG00166: 1.7824506 1.7872153 1.7910922 1.8017695 1.8268503 :EIG00171: 1.8411224 1.8626045 1.8736369 1.8865288 1.9159530 :EIG00176: 1.9336449 1.9501490 1.9567114 1.9666448 1.9916547 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.545433 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9457 1.4828 0.0375 1.9806 1.9821 1.9831 0.2446 0.2734 0.4917 0.2885 0.1846 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4394 5.7790 -1.7157 0.0503 -0.5981 0.0056 -0.5887 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: 0.0853 0.3551 0.1667 0.3700 1.4325 0.6204 0.0319 0.3992 QXX QXY QYY QZZ UP TO R :VZZ001: -1.60834 1.95889 -1.33164 2.93997 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691281 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3681 0.1678 1.7425 1.7391 1.7390 0.0639 0.0804 0.0677 0.0757 0.0804 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6387 4.9429 -0.4496 0.0142 -0.6060 0.0048 -0.6013 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: 0.0457 0.4499 0.2776 0.4551 0.3538 0.4338 0.1630 0.4649 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48867 -9.61418 1.69456 1.79411 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732411 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0048 0.0171 0.0041 1.3394 1.3297 1.3356 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6909 -0.6234 0.0427 -0.8100 0.0065 -1.2711 0.0018 -1.5272 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: 0.0141 0.3954 3.9621 0.4087 0.0106 0.6075 0.0023 0.5788 QXX QXY QYY QZZ UP TO R :VZZ003: -0.57540 0.08747 -0.02515 0.60056 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729297 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0039 0.0158 0.0039 1.3359 1.3361 1.3318 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8224 0.0061 -1.2967 0.0017 -1.5558 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: 0.0142 0.3919 3.9641 0.4094 0.0097 0.5924 0.0021 0.5608 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06730 -0.43160 -0.45760 0.39030 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.077264 :SUM : SUM OF EIGENVALUES = -75.085378868 :XSUM : SUM OF EIGENVALUES = -107.175010444 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24234993924 Phidc= 5.38038110013 Eimp-TrlogGimp= 2.32434061343 Tr(Sigma*G)/2-Phidc= -4.13803116089 = 8.74069295769 sum_i Sigma_oo(i)*n(i)/2= 4.42404279727 *n/2= 4.70282591916 :EORB -1.21655882911 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.640514684 Ry :2S 001: 2S -38.329120209 Ry :2PP001: 2P* -31.797524329 Ry :2P 001: 2P -31.373451528 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 12.099048954 3.043385820 -11.710029391 0.000000000 :1S 002: 1S -2844.608826245 Ry :2S 002: 2S -451.593650850 Ry :2PP002: 2P* -425.807912540 Ry :2P 002: 2P -395.442581028 Ry :3S 002: 3S -95.597954090 Ry :3PP002: 3P* -84.732017751 Ry :3P 002: 3P -78.813502617 Ry :3DD002: 3D* -59.791797612 Ry :3D 002: 3D -58.525627453 Ry :4S 002: 4S -18.303109279 Ry :4PP002: 4P* -14.306266374 Ry :4P 002: 4P -13.048456536 Ry :4DD002: 4D* -6.499941117 Ry :4D 002: 4D -6.281804804 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.750234627 11.686274642 24.062544287 0.000000000 :1S 003: 1S -36.453132287 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.879439863 5.895239547 7.847408745 -16.127540922 :1S 004: 1S -36.456182891 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838150 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.615448 0.000000 8473.918123 8571.533572 :RTO002: 2 491.084863 0.000000 537553.489231 538044.574093 :RTO003: 3 14.974343 0.000000 304.059914 319.034257 :RTO004: 4 14.969267 0.000000 304.061588 319.030854 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3668014 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5454333 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6896620 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7324111 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292971 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.07120 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3132693 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5402633 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899363 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7328844 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292994 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0052615 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005338 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006083 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002052 :DIS : CHARGE DISTANCE ( 0.0052615 for atom 1 spin 1) 0.0013628 :BIG check (qbig,qrms,qtot) 0.175D-02 0.169D-02 0.136D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.103953175683979E-008 20 :PLANE: INTERSTITIAL TOTAL 55.62173 DISTAN 0.633D-02 % :CHARG: CLM CHARGE TOTAL 1.27514 DISTAN 0.455D-01 % :REDuction and DMIX in Broyd: 1.0965 0.2000 :INFO : Dynamic rescale 0.241D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 185 :INFO : Bounds 0.220D-01 0.200D+00 0.600D+00 0.220D-01 :DIRM : MEMORY 8/8 RESCALE 2.412 RED 1.796 PRED 0.949 NEXT 0.167 :INFO : DMIXM and Projections 0.220D-01 0.167D+00 :DIRP : |BROYD|= 0.821D-02 |PRATT|= 0.382D-03 ANGLE= 31.5 DEGREES :DIRB : |BROYD|= 0.233D-01 |PRATT|= 0.110D-02 ANGLE= 32.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.022 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3088419 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5414063 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899462 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326601 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293885 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73039981 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 2.436 -2.236 -0.965 0.000 partial forces :FOR003: 3.ATOM 29.186 -28.485 -6.359 0.000 partial forces :FOR004: 4.ATOM 27.956 -11.223 -18.964 17.204 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.965 0.000 -2.236 partial forces :FCA003: 3.ATOM -6.359 0.000 -28.485 partial forces :FCA004: 4.ATOM -11.223 -18.964 17.204 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 -0.965184605 0.000000000 -2.236346026 partial forces :FGL003: 3.ATOM -6.358863831 0.000000000 -28.485187090 partial forces :FGL004: 4.ATOM -11.222546745 -18.963720941 17.204317454 partial forces ------- LaTiO3.scf0 -------- --------- :ITE208:208. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23803E+00 :EFG001: EFG = -3.37870 *10**21 V / m**2 V20 TOT/SRF= 2.54828 0.06123 V22 TOT/SRF= -0.17941 -0.01054 V22M TOT/SRF= 1.89612 0.02423 V21 TOT/SRF= -0.05115 0.00331 V21M TOT/SRF= -0.25575 -0.01171 -1.65067 1.89612 -0.05115 -3.37870 0.00000 0.00000 1.89612 -1.29184 -0.25575 0.00000 0.41361 0.00000 -0.05115 -0.25575 2.94250 0.00000 0.00000 2.96509 MAIN DIRECTIONS OF THE EFG 1.0000 0.9156 -0.0438 -0.9121 1.0000 -0.0796 -0.0288 0.1196 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.5 :ETA001: ASYMM. ETA = 0.75517 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25894E+00 :EFG002: EFG = -10.87350 *10**21 V / m**2 V20 TOT/SRF= 1.55571 0.00566 V22 TOT/SRF= -2.59747 -0.00724 V22M TOT/SRF= -9.63120 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49566 -9.63120 0.00000 -10.87350 0.00000 0.00000 -9.63120 1.69928 0.00000 0.00000 9.07712 0.00000 0.00000 0.00000 1.79638 0.00000 0.00000 1.79638 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7660 0.0000 0.7660 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66959 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71716E+00 :EFG003: EFG = 1.41632 *10**21 V / m**2 V20 TOT/SRF= 1.22657 0.64307 V22 TOT/SRF= -0.15573 0.10622 V22M TOT/SRF= 0.15850 0.06222 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86389 0.15850 0.00000 -0.93036 0.00000 0.00000 0.15850 -0.55243 0.00000 0.00000 -0.48596 0.00000 0.00000 0.00000 1.41632 0.00000 0.00000 1.41632 MAIN DIRECTIONS OF THE EFG 1.0000 0.4194 0.0000 -0.4194 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.8 :ETA003: ASYMM. ETA = 0.31378 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71704E+00 :EFG004: EFG = -1.50068 *10**21 V / m**2 V20 TOT/SRF= 0.51225 0.15839 V22 TOT/SRF= 0.58786 0.29798 V22M TOT/SRF= -0.36492 0.05893 V21 TOT/SRF= 0.90556 0.55340 V21M TOT/SRF= 0.75767 -0.02874 0.29212 -0.36492 0.90556 1.41833 0.00000 0.00000 -0.36492 -0.88361 0.75767 0.00000 0.08235 0.00000 0.90556 0.75767 0.59149 0.00000 0.00000 -1.50068 MAIN DIRECTIONS OF THE EFG 0.7352 1.0000 0.4946 0.2126 -0.8180 1.0000 1.0000 -0.5613 -0.5762 :ANG004: ANGLE WITH OLD X-AXIS = 56.6 :ETA004: ASYMM. ETA = 0.89024 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 9.389605789 -3.369541009 8.764182236 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.391913499 -40.121336566 -30.489724470 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.457400385 -16.992578455 -26.223109444 33.014785449 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730250E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730250E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087730E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087730E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9135298E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9135298E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8146849E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8146849E-03 :DEN : DENSITY INTEGRAL = -29861.89494315 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92198 -0.92198 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31447 -0.31447 :VZERO:v0,v0c,v0x -1.81625 -0.92198 -0.89427 v5,v5c,v5x -1.81625 -0.92198 -0.89427 :VZERY:v0,v0c,v0x -1.23948 -0.31447 -0.92501 v5,v5c,v5x -1.23948 -0.31447 -0.92501 :VZERX:v0,v0c,v0x -1.85389 -0.95656 -0.89734 v5,v5c,v5x -1.85389 -0.95656 -0.89734 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5256 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 183 LOCAL ORBITAL :E1_0001: E( 1)= -1.7878 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 178 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 188 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 195 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 101 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6019 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 190 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 197 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4699446 -3.4696227 -3.4693263 -3.4690213 -1.7493649 :EIG00006: -1.7490351 -1.7445781 -1.7442681 -1.7345362 -1.7344108 :EIG00011: -1.7316073 -1.7298095 -1.7175924 -1.7150183 -1.7148490 :EIG00016: -1.7122308 -1.6526887 -1.6465240 -1.6450133 -1.6419643 :EIG00021: -0.7231527 -0.6788807 -0.6739518 -0.6598486 -0.6570143 :EIG00026: -0.6527167 -0.6376964 -0.6346124 -0.6218241 -0.6179628 :EIG00031: -0.6049441 -0.6032682 -0.4586459 -0.4569971 -0.4540190 :EIG00036: -0.4507077 -0.4392243 -0.4322048 -0.4301585 -0.4277357 :EIG00041: -0.4252352 -0.3979617 -0.3787146 -0.3765984 0.2629337 :EIG00046: 0.2637486 0.2751029 0.2882811 0.3222740 0.3242303 :EIG00051: 0.3266886 0.3513659 0.3530916 0.3568375 0.3613090 :EIG00056: 0.3640494 0.3748339 0.3795776 0.3855320 0.3903872 :EIG00061: 0.3952043 0.3982240 0.4060088 0.4257012 0.4462358 :EIG00066: 0.4506203 0.4536904 0.4666742 0.4716390 0.4742045 :EIG00071: 0.4911363 0.5031346 0.5074754 0.5101507 0.5156500 :EIG00076: 0.5200143 0.5319343 0.5421916 0.5468694 0.5504492 :EIG00081: 0.7720132 0.7753819 0.7809965 0.7976184 0.8556047 :EIG00086: 0.8655769 0.8794053 0.8839322 0.8908967 0.8922838 :EIG00091: 0.8952892 0.8959413 0.9011915 0.9026351 0.9046518 :EIG00096: 0.9105338 0.9123850 0.9150735 0.9174097 0.9202209 :EIG00101: 0.9204308 0.9224806 0.9236626 0.9255673 0.9260015 :EIG00106: 0.9293428 0.9317147 0.9318792 0.9336201 0.9348293 :EIG00111: 0.9353293 0.9366054 0.9378444 0.9407731 0.9415627 :EIG00116: 0.9425352 0.9440922 0.9464019 0.9487333 0.9562739 :EIG00121: 0.9573482 0.9704927 0.9787823 0.9804305 0.9876353 :EIG00126: 0.9973468 0.9980848 1.0031910 1.0155089 1.0240665 :EIG00131: 1.0615670 1.0707725 1.0829374 1.0844654 1.0888081 :EIG00136: 1.0959214 1.1121324 1.1207472 1.1397125 1.1682455 :EIG00141: 1.1740949 1.1856840 1.1871335 1.1900536 1.1984709 :EIG00146: 1.2024253 1.2133988 1.2178037 1.2202610 1.3605879 :EIG00151: 1.4330500 1.4346323 1.4929551 1.5251565 1.5647772 :EIG00156: 1.6579467 1.6631644 1.6923083 1.6977242 1.6988380 :EIG00161: 1.7074835 1.7125843 1.7272303 1.7559404 1.7776266 :EIG00166: 1.7824541 1.7873085 1.7910241 1.8018886 1.8269335 :EIG00171: 1.8410903 1.8625496 1.8735759 1.8865028 1.9159654 :EIG00176: 1.9336547 1.9500963 1.9567079 1.9665819 1.9916329 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541949 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4796 0.0375 1.9805 1.9820 1.9830 0.2438 0.2730 0.4908 0.2880 0.1840 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4384 5.7788 -1.7147 0.0502 -0.5981 0.0056 -0.5887 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: 0.0852 0.3551 0.1667 0.3701 1.4294 0.6205 0.0319 0.3991 QXX QXY QYY QZZ UP TO R :VZZ001: -1.64045 1.94130 -1.31191 2.95236 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691678 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1680 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9430 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4498 0.2775 0.4551 0.3540 0.4338 0.1633 0.4650 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49152 -9.61602 1.69845 1.79307 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732958 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0053 0.0171 0.0041 1.3395 1.3298 1.3360 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6235 0.0427 -0.8103 0.0065 -1.2709 0.0018 -1.5265 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: 0.0141 0.3954 3.9626 0.4086 0.0106 0.6077 0.0023 0.5791 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56702 0.08824 -0.01316 0.58018 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729409 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3361 1.3361 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8227 0.0061 -1.2966 0.0017 -1.5553 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: 0.0142 0.3919 3.9642 0.4094 0.0097 0.5926 0.0021 0.5609 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06094 -0.43303 -0.44925 0.38831 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.068696 :SUM : SUM OF EIGENVALUES = -75.066549351 :XSUM : SUM OF EIGENVALUES = -107.146698134 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24234993924 Phidc= 5.38038110013 Eimp-TrlogGimp= 2.32434061343 Tr(Sigma*G)/2-Phidc= -4.13803116089 = 8.74069295769 sum_i Sigma_oo(i)*n(i)/2= 4.42404279727 *n/2= 4.70282591916 :EORB -1.21655882911 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638360941 Ry :2S 001: 2S -38.327401209 Ry :2PP001: 2P* -31.795751447 Ry :2P 001: 2P -31.371682268 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 10.007807500 1.107184683 -9.946373863 0.000000000 :1S 002: 1S -2844.609267862 Ry :2S 002: 2S -451.594108072 Ry :2PP002: 2P* -425.808367579 Ry :2P 002: 2P -395.443036908 Ry :3S 002: 3S -95.598415055 Ry :3PP002: 3P* -84.732478697 Ry :3P 002: 3P -78.813963011 Ry :3DD002: 3D* -59.792259047 Ry :3D 002: 3D -58.526088794 Ry :4S 002: 4S -18.303514459 Ry :4PP002: 4P* -14.306666416 Ry :4P 002: 4P -13.048850402 Ry :4DD002: 4D* -6.500321757 Ry :4D 002: 4D -6.282183449 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.725880362 11.507298636 24.121665764 0.000000000 :1S 003: 1S -36.453390028 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.645698014 5.834842280 7.638964392 -15.976948802 :1S 004: 1S -36.456073467 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838167 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.606440 0.000000 8473.912508 8571.518948 :RTO002: 2 491.084716 0.000000 537553.498537 538044.583253 :RTO003: 3 14.975494 0.000000 304.060119 319.035613 :RTO004: 4 14.968886 0.000000 304.061458 319.030344 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3668559 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5419494 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900593 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7329576 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294088 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06199 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3088419 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5414063 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899462 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326601 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293885 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004720 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002136 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004192 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000453 :DIS : CHARGE DISTANCE ( 0.0004720 for atom 1 spin 1) 0.0002391 :BIG check (qbig,qrms,qtot) 0.157D-03 0.212D-03 0.239D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.006916638626237E-009 20 :PLANE: INTERSTITIAL TOTAL 55.61422 DISTAN 0.161D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.822D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.237D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 186 :INFO : Bounds 0.440D-01 0.200D+00 0.150D+00 0.440D-01 :DIRM : MEMORY 8/8 RESCALE 2.374 RED 0.191 PRED 0.167 NEXT 0.666 :INFO : DMIXM and Projections 0.440D-01 0.666D+00 :DIRP : |BROYD|= 0.110D-02 |PRATT|= 0.191D-03 ANGLE= 29.8 DEGREES :DIRB : |BROYD|= 0.280D-02 |PRATT|= 0.418D-03 ANGLE= 31.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3083341 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5415147 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899383 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326820 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293907 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73734904 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 2.553 -2.262 -1.182 0.000 partial forces :FOR003: 3.ATOM 29.314 -28.614 -6.368 0.000 partial forces :FOR004: 4.ATOM 27.571 -11.158 -18.584 17.038 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.182 0.000 -2.262 partial forces :FCA003: 3.ATOM -6.368 0.000 -28.614 partial forces :FCA004: 4.ATOM -11.158 -18.584 17.038 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.182191627 0.000000000 -2.262356326 partial forces :FGL003: 3.ATOM -6.368058706 0.000000000 -28.614037930 partial forces :FGL004: 4.ATOM -11.157736175 -18.584145052 17.037836647 partial forces ------- LaTiO3.scf0 -------- --------- :ITE209:209. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23806E+00 :EFG001: EFG = -3.38342 *10**21 V / m**2 V20 TOT/SRF= 2.54649 0.06120 V22 TOT/SRF= -0.17147 -0.01033 V22M TOT/SRF= 1.90222 0.02439 V21 TOT/SRF= -0.04615 0.00342 V21M TOT/SRF= -0.26323 -0.01189 -1.64168 1.90222 -0.04615 -3.38342 0.00000 0.00000 1.90222 -1.29875 -0.26323 0.00000 0.41960 0.00000 -0.04615 -0.26323 2.94043 0.00000 0.00000 2.96381 MAIN DIRECTIONS OF THE EFG 1.0000 0.9201 -0.0436 -0.9164 1.0000 -0.0812 -0.0308 0.1213 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.6 :ETA001: ASYMM. ETA = 0.75197 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25890E+00 :EFG002: EFG = -10.87358 *10**21 V / m**2 V20 TOT/SRF= 1.55620 0.00567 V22 TOT/SRF= -2.59705 -0.00724 V22M TOT/SRF= -9.63110 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49552 -9.63110 0.00000 -10.87358 0.00000 0.00000 -9.63110 1.69858 0.00000 0.00000 9.07664 0.00000 0.00000 0.00000 1.79694 0.00000 0.00000 1.79694 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7661 0.0000 0.7661 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66949 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71719E+00 :EFG003: EFG = 1.41338 *10**21 V / m**2 V20 TOT/SRF= 1.22402 0.64291 V22 TOT/SRF= -0.15704 0.10620 V22M TOT/SRF= 0.15902 0.06223 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86373 0.15902 0.00000 -0.93018 0.00000 0.00000 0.15902 -0.54965 0.00000 0.00000 -0.48320 0.00000 0.00000 0.00000 1.41338 0.00000 0.00000 1.41338 MAIN DIRECTIONS OF THE EFG 1.0000 0.4179 0.0000 -0.4179 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.7 :ETA003: ASYMM. ETA = 0.31625 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71701E+00 :EFG004: EFG = -1.49944 *10**21 V / m**2 V20 TOT/SRF= 0.51195 0.15843 V22 TOT/SRF= 0.58740 0.29798 V22M TOT/SRF= -0.36474 0.05892 V21 TOT/SRF= 0.90320 0.55335 V21M TOT/SRF= 0.75768 -0.02876 0.29183 -0.36474 0.90320 1.41588 0.00000 0.00000 -0.36474 -0.88297 0.75768 0.00000 0.08356 0.00000 0.90320 0.75768 0.59115 0.00000 0.00000 -1.49944 MAIN DIRECTIONS OF THE EFG 0.7344 1.0000 0.4940 0.2131 -0.8167 1.0000 1.0000 -0.5604 -0.5758 :ANG004: ANGLE WITH OLD X-AXIS = 56.6 :ETA004: ASYMM. ETA = 0.88854 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 9.588942095 -3.600091980 8.887471420 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.369570948 -40.044287340 -30.554029667 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.361067809 -16.949772911 -26.140831480 32.969510165 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730222E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730222E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087790E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087790E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9140656E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9140656E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8147825E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8147825E-03 :DEN : DENSITY INTEGRAL = -29861.89881203 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92196 -0.92196 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31447 -0.31447 :VZERO:v0,v0c,v0x -1.81623 -0.92196 -0.89426 v5,v5c,v5x -1.81623 -0.92196 -0.89426 :VZERY:v0,v0c,v0x -1.23947 -0.31447 -0.92499 v5,v5c,v5x -1.23947 -0.31447 -0.92499 :VZERX:v0,v0c,v0x -1.85385 -0.95651 -0.89733 v5,v5c,v5x -1.85385 -0.95651 -0.89733 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5255 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 182 LOCAL ORBITAL :E1_0001: E( 1)= -1.7878 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 178 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 112 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6847 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 182 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 194 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6018 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 191 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 192 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4698531 -3.4695312 -3.4692348 -3.4689298 -1.7492802 :EIG00006: -1.7489497 -1.7444909 -1.7441817 -1.7344711 -1.7343274 :EIG00011: -1.7315542 -1.7297414 -1.7174889 -1.7149356 -1.7147315 :EIG00016: -1.7121280 -1.6527214 -1.6465523 -1.6450464 -1.6419974 :EIG00021: -0.7231739 -0.6788802 -0.6739470 -0.6598470 -0.6569944 :EIG00026: -0.6527145 -0.6377167 -0.6346191 -0.6218318 -0.6179378 :EIG00031: -0.6049580 -0.6032449 -0.4586759 -0.4570246 -0.4540464 :EIG00036: -0.4507362 -0.4392572 -0.4322301 -0.4301852 -0.4277594 :EIG00041: -0.4252568 -0.3979873 -0.3787393 -0.3766238 0.2629399 :EIG00046: 0.2637363 0.2751025 0.2883305 0.3222702 0.3242727 :EIG00051: 0.3266965 0.3513610 0.3530842 0.3568263 0.3612945 :EIG00056: 0.3640508 0.3748449 0.3795817 0.3855214 0.3903876 :EIG00061: 0.3952256 0.3982235 0.4059997 0.4257320 0.4462537 :EIG00066: 0.4506639 0.4537031 0.4666748 0.4716681 0.4741985 :EIG00071: 0.4911449 0.5031351 0.5074825 0.5101352 0.5156354 :EIG00076: 0.5199952 0.5319255 0.5421888 0.5468821 0.5504503 :EIG00081: 0.7720642 0.7754384 0.7810269 0.7976562 0.8556555 :EIG00086: 0.8655993 0.8794264 0.8839761 0.8908777 0.8923013 :EIG00091: 0.8952995 0.8959425 0.9011741 0.9026283 0.9046219 :EIG00096: 0.9105077 0.9123705 0.9150435 0.9173775 0.9201898 :EIG00101: 0.9203989 0.9224514 0.9236368 0.9255737 0.9259735 :EIG00106: 0.9293171 0.9316866 0.9318500 0.9336012 0.9347998 :EIG00111: 0.9353025 0.9365966 0.9378139 0.9407499 0.9415403 :EIG00116: 0.9425118 0.9440632 0.9463823 0.9487460 0.9562830 :EIG00121: 0.9573342 0.9705030 0.9788039 0.9804558 0.9876893 :EIG00126: 0.9973610 0.9980836 1.0032015 1.0155611 1.0240503 :EIG00131: 1.0615552 1.0707530 1.0829190 1.0845351 1.0888149 :EIG00136: 1.0959139 1.1121299 1.1207557 1.1397079 1.1682221 :EIG00141: 1.1740692 1.1857073 1.1871191 1.1900746 1.1984925 :EIG00146: 1.2024681 1.2133815 1.2177833 1.2202387 1.3605785 :EIG00151: 1.4330353 1.4346229 1.4929408 1.5251472 1.5647661 :EIG00156: 1.6579389 1.6631416 1.6923062 1.6977242 1.6988372 :EIG00161: 1.7074834 1.7125778 1.7272195 1.7559363 1.7776324 :EIG00166: 1.7824523 1.7873168 1.7910211 1.8018990 1.8269374 :EIG00171: 1.8410852 1.8625487 1.8735751 1.8865034 1.9159665 :EIG00176: 1.9336555 1.9500906 1.9567076 1.9665716 1.9916263 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541711 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4793 0.0375 1.9805 1.9821 1.9830 0.2438 0.2729 0.4907 0.2879 0.1839 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4383 5.7788 -1.7146 0.0502 -0.5981 0.0056 -0.5887 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: 0.0852 0.3551 0.1667 0.3700 1.4291 0.6206 0.0319 0.3992 QXX QXY QYY QZZ UP TO R :VZZ001: -1.64283 1.93822 -1.31008 2.95292 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691813 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2206 0.3682 0.1681 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6390 4.9431 -0.4499 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4499 0.2775 0.4551 0.3540 0.4338 0.1633 0.4650 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49205 -9.61624 1.69731 1.79474 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732844 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0052 0.0171 0.0041 1.3395 1.3297 1.3360 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6234 0.0427 -0.8103 0.0065 -1.2709 0.0018 -1.5264 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: 0.0141 0.3955 3.9625 0.4086 0.0106 0.6077 0.0023 0.5791 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56604 0.08824 -0.01168 0.57771 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729448 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0041 0.0158 0.0039 1.3361 1.3361 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8228 0.0061 -1.2966 0.0017 -1.5553 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: 0.0142 0.3919 3.9643 0.4094 0.0097 0.5926 0.0021 0.5609 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06056 -0.43326 -0.44878 0.38822 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.067909 :SUM : SUM OF EIGENVALUES = -75.064800201 :XSUM : SUM OF EIGENVALUES = -107.143741079 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24234993924 Phidc= 5.38038110013 Eimp-TrlogGimp= 2.32434061343 Tr(Sigma*G)/2-Phidc= -4.13803116089 = 8.74069295769 sum_i Sigma_oo(i)*n(i)/2= 4.42404279727 *n/2= 4.70282591916 :EORB -1.21655882911 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638223498 Ry :2S 001: 2S -38.327270110 Ry :2PP001: 2P* -31.795619146 Ry :2P 001: 2P -31.371550062 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 10.150608169 1.283318945 -10.069157794 0.000000000 :1S 002: 1S -2844.609269755 Ry :2S 002: 2S -451.594117773 Ry :2PP002: 2P* -425.808375643 Ry :2P 002: 2P -395.443045557 Ry :3S 002: 3S -95.598438613 Ry :3PP002: 3P* -84.732501581 Ry :3P 002: 3P -78.813986557 Ry :3DD002: 3D* -59.792280768 Ry :3D 002: 3D -58.526110756 Ry :4S 002: 4S -18.303548629 Ry :4PP002: 4P* -14.306700603 Ry :4P 002: 4P -13.048884785 Ry :4DD002: 4D* -6.500356182 Ry :4D 002: 4D -6.282217925 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.725564479 11.458416840 24.144574550 0.000000000 :1S 003: 1S -36.453297899 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.602377618 5.818632204 7.605031659 -15.948525505 :1S 004: 1S -36.456084595 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838167 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.605835 0.000000 8473.912358 8571.518193 :RTO002: 2 491.091954 0.000000 537553.495691 538044.587645 :RTO003: 3 14.975265 0.000000 304.060064 319.035329 :RTO004: 4 14.968907 0.000000 304.061444 319.030351 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3670675 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5417112 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901943 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7328441 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294476 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06165 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3083341 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5415147 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899383 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326820 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293907 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002946 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002357 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002149 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000535 :DIS : CHARGE DISTANCE ( 0.0002946 for atom 1 spin 1) 0.0001704 :BIG check (qbig,qrms,qtot) 0.982D-04 0.139D-03 0.170D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.054619511185727E-009 20 :PLANE: INTERSTITIAL TOTAL 55.61306 DISTAN 0.117D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.539D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.232D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 187 :INFO : Bounds 0.657D-01 0.200D+00 0.153D+00 0.657D-01 :DIRM : MEMORY 8/8 RESCALE 2.321 RED 0.670 PRED 0.666 NEXT 0.654 :INFO : DMIXM and Projections 0.657D-01 0.654D+00 :DIRP : |BROYD|= 0.170D-02 |PRATT|= 0.202D-03 ANGLE= 28.5 DEGREES :DIRB : |BROYD|= 0.413D-02 |PRATT|= 0.416D-03 ANGLE= 34.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3073575 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5416798 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899527 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327205 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294038 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73798150 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 2.601 -2.317 -1.182 0.000 partial forces :FOR003: 3.ATOM 29.296 -28.586 -6.409 0.000 partial forces :FOR004: 4.ATOM 27.517 -11.131 -18.536 17.021 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.182 0.000 -2.317 partial forces :FCA003: 3.ATOM -6.409 0.000 -28.586 partial forces :FCA004: 4.ATOM -11.131 -18.536 17.021 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.181686374 0.000000000 -2.316773035 partial forces :FGL003: 3.ATOM -6.409455117 0.000000000 -28.585870500 partial forces :FGL004: 4.ATOM -11.131140707 -18.535799821 17.020984660 partial forces ------- LaTiO3.scf0 -------- --------- :ITE210:210. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23811E+00 :EFG001: EFG = -3.39342 *10**21 V / m**2 V20 TOT/SRF= 2.54722 0.06124 V22 TOT/SRF= -0.16162 -0.01007 V22M TOT/SRF= 1.91213 0.02464 V21 TOT/SRF= -0.03951 0.00357 V21M TOT/SRF= -0.27327 -0.01214 -1.63226 1.91213 -0.03951 -3.39342 0.00000 0.00000 1.91213 -1.30901 -0.27327 0.00000 0.42769 0.00000 -0.03951 -0.27327 2.94127 0.00000 0.00000 2.96573 MAIN DIRECTIONS OF THE EFG 1.0000 0.9259 -0.0432 -0.9217 1.0000 -0.0833 -0.0335 0.1233 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.8 :ETA001: ASYMM. ETA = 0.74793 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25885E+00 :EFG002: EFG = -10.87378 *10**21 V / m**2 V20 TOT/SRF= 1.55677 0.00569 V22 TOT/SRF= -2.59642 -0.00724 V22M TOT/SRF= -9.63113 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49522 -9.63113 0.00000 -10.87378 0.00000 0.00000 -9.63113 1.69761 0.00000 0.00000 9.07617 0.00000 0.00000 0.00000 1.79761 0.00000 0.00000 1.79761 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7661 0.0000 0.7661 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66937 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71722E+00 :EFG003: EFG = 1.40857 *10**21 V / m**2 V20 TOT/SRF= 1.21985 0.64267 V22 TOT/SRF= -0.15890 0.10617 V22M TOT/SRF= 0.15970 0.06224 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86318 0.15970 0.00000 -0.92956 0.00000 0.00000 0.15970 -0.54538 0.00000 0.00000 -0.47900 0.00000 0.00000 0.00000 1.40857 0.00000 0.00000 1.40857 MAIN DIRECTIONS OF THE EFG 1.0000 0.4157 0.0000 -0.4157 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.6 :ETA003: ASYMM. ETA = 0.31987 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71697E+00 :EFG004: EFG = -1.49747 *10**21 V / m**2 V20 TOT/SRF= 0.51150 0.15845 V22 TOT/SRF= 0.58654 0.29799 V22M TOT/SRF= -0.36451 0.05890 V21 TOT/SRF= 0.89949 0.55327 V21M TOT/SRF= 0.75771 -0.02880 0.29123 -0.36451 0.89949 1.41200 0.00000 0.00000 -0.36451 -0.88185 0.75771 0.00000 0.08547 0.00000 0.89949 0.75771 0.59063 0.00000 0.00000 -1.49747 MAIN DIRECTIONS OF THE EFG 0.7330 1.0000 0.4931 0.2138 -0.8146 1.0000 1.0000 -0.5588 -0.5753 :ANG004: ANGLE WITH OLD X-AXIS = 56.7 :ETA004: ASYMM. ETA = 0.88584 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 9.882944078 -3.823009503 9.113571309 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.333352682 -39.932370296 -30.640695076 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.260664864 -16.897204646 -26.065059076 32.918459175 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730190E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730190E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087767E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087767E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9148624E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9148624E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8149395E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8149395E-03 :DEN : DENSITY INTEGRAL = -29861.90399824 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92193 -0.92193 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31449 -0.31449 :VZERO:v0,v0c,v0x -1.81618 -0.92193 -0.89425 v5,v5c,v5x -1.81618 -0.92193 -0.89425 :VZERY:v0,v0c,v0x -1.23945 -0.31449 -0.92497 v5,v5c,v5x -1.23945 -0.31449 -0.92497 :VZERX:v0,v0c,v0x -1.85378 -0.95646 -0.89732 v5,v5c,v5x -1.85378 -0.95646 -0.89732 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5253 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 179 LOCAL ORBITAL :E1_0001: E( 1)= -1.7876 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 177 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 112 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6847 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 186 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3679 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 191 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 101 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6018 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 189 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 192 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4697404 -3.4694185 -3.4691220 -3.4688170 -1.7491905 :EIG00006: -1.7488590 -1.7443981 -1.7440899 -1.7343949 -1.7342260 :EIG00011: -1.7314938 -1.7296613 -1.7173431 -1.7148183 -1.7145673 :EIG00016: -1.7119830 -1.6527648 -1.6465899 -1.6450903 -1.6420413 :EIG00021: -0.7232065 -0.6788824 -0.6739429 -0.6598470 -0.6569685 :EIG00026: -0.6527132 -0.6377479 -0.6346309 -0.6218461 -0.6179049 :EIG00031: -0.6049806 -0.6032141 -0.4587181 -0.4570624 -0.4540841 :EIG00036: -0.4507750 -0.4393032 -0.4322659 -0.4302229 -0.4277927 :EIG00041: -0.4252864 -0.3980221 -0.3787740 -0.3766593 0.2629442 :EIG00046: 0.2637146 0.2750983 0.2883958 0.3222602 0.3243274 :EIG00051: 0.3267042 0.3513498 0.3530691 0.3568057 0.3612719 :EIG00056: 0.3640494 0.3748579 0.3795836 0.3855036 0.3903845 :EIG00061: 0.3952529 0.3982217 0.4059823 0.4257724 0.4462763 :EIG00066: 0.4507228 0.4537185 0.4666733 0.4717062 0.4741877 :EIG00071: 0.4911546 0.5031330 0.5074899 0.5101104 0.5156121 :EIG00076: 0.5199654 0.5319105 0.5421830 0.5468978 0.5504487 :EIG00081: 0.7721282 0.7755049 0.7810577 0.7976977 0.8557146 :EIG00086: 0.8656280 0.8794530 0.8840274 0.8908530 0.8923189 :EIG00091: 0.8953102 0.8959430 0.9011517 0.9026162 0.9045843 :EIG00096: 0.9104743 0.9123518 0.9150064 0.9173380 0.9201505 :EIG00101: 0.9203590 0.9224154 0.9236046 0.9255822 0.9259396 :EIG00106: 0.9292846 0.9316518 0.9318134 0.9335762 0.9347634 :EIG00111: 0.9352693 0.9365865 0.9377762 0.9407208 0.9415125 :EIG00116: 0.9424834 0.9440279 0.9463590 0.9487649 0.9562946 :EIG00121: 0.9573163 0.9705177 0.9788255 0.9804819 0.9877553 :EIG00126: 0.9973747 0.9980820 1.0032107 1.0156268 1.0240249 :EIG00131: 1.0615354 1.0707239 1.0828910 1.0846248 1.0888188 :EIG00136: 1.0958997 1.1121230 1.1207651 1.1396977 1.1681869 :EIG00141: 1.1740313 1.1857306 1.1870951 1.1900940 1.1985165 :EIG00146: 1.2025249 1.2133555 1.2177529 1.2202056 1.3605608 :EIG00151: 1.4330100 1.4346051 1.4929169 1.5251307 1.5647474 :EIG00156: 1.6579240 1.6631049 1.6922979 1.6977189 1.6988321 :EIG00161: 1.7074792 1.7125638 1.7271979 1.7559250 1.7776361 :EIG00166: 1.7824437 1.7873223 1.7910142 1.8019068 1.8269357 :EIG00171: 1.8410766 1.8625440 1.8735710 1.8864994 1.9159642 :EIG00176: 1.9336517 1.9500786 1.9567029 1.9665513 1.9916120 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541197 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9454 1.4789 0.0375 1.9805 1.9820 1.9829 0.2437 0.2729 0.4906 0.2879 0.1839 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4382 5.7787 -1.7145 0.0502 -0.5981 0.0056 -0.5887 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: 0.0852 0.3549 0.1668 0.3701 1.4287 0.6206 0.0319 0.3992 QXX QXY QYY QZZ UP TO R :VZZ001: -1.64527 1.93350 -1.30734 2.95261 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691819 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3683 0.1681 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6390 4.9430 -0.4499 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4498 0.2775 0.4551 0.3541 0.4338 0.1633 0.4650 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49271 -9.61667 1.69552 1.79719 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732680 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0050 0.0171 0.0041 1.3394 1.3296 1.3360 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6909 -0.6234 0.0427 -0.8104 0.0065 -1.2709 0.0018 -1.5263 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: 0.0141 0.3955 3.9623 0.4086 0.0106 0.6077 0.0023 0.5791 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56473 0.08820 -0.00968 0.57441 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729494 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0041 0.0158 0.0039 1.3361 1.3361 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8228 0.0061 -1.2966 0.0017 -1.5552 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: 0.0142 0.3919 3.9643 0.4094 0.0097 0.5927 0.0021 0.5610 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06014 -0.43361 -0.44822 0.38808 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.066918 :SUM : SUM OF EIGENVALUES = -75.063015967 :XSUM : SUM OF EIGENVALUES = -107.140631273 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24234993924 Phidc= 5.38038110013 Eimp-TrlogGimp= 2.32434061343 Tr(Sigma*G)/2-Phidc= -4.13803116089 = 8.74069295769 sum_i Sigma_oo(i)*n(i)/2= 4.42404279727 *n/2= 4.70282591916 :EORB -1.21655882911 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638105639 Ry :2S 001: 2S -38.327123594 Ry :2PP001: 2P* -31.795475198 Ry :2P 001: 2P -31.371405973 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 10.397586905 1.446595079 -10.296464253 0.000000000 :1S 002: 1S -2844.609254444 Ry :2S 002: 2S -451.594115418 Ry :2PP002: 2P* -425.808370601 Ry :2P 002: 2P -395.443041475 Ry :3S 002: 3S -95.598458650 Ry :3PP002: 3P* -84.732520528 Ry :3P 002: 3P -78.814006575 Ry :3DD002: 3D* -59.792297862 Ry :3D 002: 3D -58.526128239 Ry :4S 002: 4S -18.303586544 Ry :4PP002: 4P* -14.306738690 Ry :4P 002: 4P -13.048923347 Ry :4DD002: 4D* -6.500395295 Ry :4D 002: 4D -6.282257181 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.722734581 11.386359428 24.175511628 0.000000000 :1S 003: 1S -36.453162677 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.541819456 5.795225648 7.560856569 -15.907478630 :1S 004: 1S -36.456093984 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838166 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.605179 0.000000 8473.912588 8571.517767 :RTO002: 2 491.084478 0.000000 537553.490813 538044.575291 :RTO003: 3 14.974971 0.000000 304.059975 319.034946 :RTO004: 4 14.968930 0.000000 304.061414 319.030344 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3674698 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5411974 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902005 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326796 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294939 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05973 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3073575 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5416798 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899527 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327205 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294038 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005993 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002073 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000952 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000717 :DIS : CHARGE DISTANCE ( 0.0005993 for atom 1 spin 1) 0.0002091 :BIG check (qbig,qrms,qtot) 0.200D-03 0.205D-03 0.209D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.153033460328107E-010 20 :PLANE: INTERSTITIAL TOTAL 55.61056 DISTAN 0.386D-03 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.503D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.238D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 188 :INFO : Bounds 0.794D-01 0.200D+00 0.195D+00 0.794D-01 :DIRM : MEMORY 8/8 RESCALE 2.380 RED 0.827 PRED 0.654 NEXT 0.513 :INFO : DMIXM and Projections 0.794D-01 0.513D+00 :DIRP : |BROYD|= 0.505D-03 |PRATT|= 0.830D-04 ANGLE= 58.8 DEGREES :DIRB : |BROYD|= 0.188D-02 |PRATT|= 0.419D-03 ANGLE= 39.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3078355 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5415595 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899653 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327117 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294023 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73875116 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 2.655 -2.376 -1.183 0.000 partial forces :FOR003: 3.ATOM 29.269 -28.546 -6.465 0.000 partial forces :FOR004: 4.ATOM 27.478 -11.102 -18.504 17.011 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.183 0.000 -2.376 partial forces :FCA003: 3.ATOM -6.465 0.000 -28.546 partial forces :FCA004: 4.ATOM -11.102 -18.504 17.011 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.182892944 0.000000000 -2.376414424 partial forces :FGL003: 3.ATOM -6.465183448 0.000000000 -28.546010868 partial forces :FGL004: 4.ATOM -11.101978998 -18.504202507 17.010980545 partial forces ------- LaTiO3.scf0 -------- --------- :ITE211:211. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23809E+00 :EFG001: EFG = -3.39930 *10**21 V / m**2 V20 TOT/SRF= 2.55292 0.06136 V22 TOT/SRF= -0.16433 -0.01011 V22M TOT/SRF= 1.91455 0.02471 V21 TOT/SRF= -0.03991 0.00357 V21M TOT/SRF= -0.27229 -0.01214 -1.63826 1.91455 -0.03991 -3.39930 0.00000 0.00000 1.91455 -1.30961 -0.27229 0.00000 0.42716 0.00000 -0.03991 -0.27229 2.94786 0.00000 0.00000 2.97214 MAIN DIRECTIONS OF THE EFG 1.0000 0.9246 -0.0431 -0.9205 1.0000 -0.0828 -0.0332 0.1227 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.8 :ETA001: ASYMM. ETA = 0.74868 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25887E+00 :EFG002: EFG = -10.87383 *10**21 V / m**2 V20 TOT/SRF= 1.55690 0.00569 V22 TOT/SRF= -2.59630 -0.00722 V22M TOT/SRF= -9.63115 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49517 -9.63115 0.00000 -10.87383 0.00000 0.00000 -9.63115 1.69742 0.00000 0.00000 9.07608 0.00000 0.00000 0.00000 1.79775 0.00000 0.00000 1.79775 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7661 0.0000 0.7661 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66934 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71723E+00 :EFG003: EFG = 1.40747 *10**21 V / m**2 V20 TOT/SRF= 1.21890 0.64271 V22 TOT/SRF= -0.15897 0.10620 V22M TOT/SRF= 0.15963 0.06223 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86271 0.15963 0.00000 -0.92902 0.00000 0.00000 0.15963 -0.54476 0.00000 0.00000 -0.47845 0.00000 0.00000 0.00000 1.40747 0.00000 0.00000 1.40747 MAIN DIRECTIONS OF THE EFG 1.0000 0.4154 0.0000 -0.4154 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.6 :ETA003: ASYMM. ETA = 0.32013 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71697E+00 :EFG004: EFG = -1.49721 *10**21 V / m**2 V20 TOT/SRF= 0.51168 0.15841 V22 TOT/SRF= 0.58637 0.29804 V22M TOT/SRF= -0.36448 0.05890 V21 TOT/SRF= 0.89912 0.55330 V21M TOT/SRF= 0.75763 -0.02882 0.29095 -0.36448 0.89912 1.41168 0.00000 0.00000 -0.36448 -0.88178 0.75763 0.00000 0.08554 0.00000 0.89912 0.75763 0.59083 0.00000 0.00000 -1.49721 MAIN DIRECTIONS OF THE EFG 0.7327 1.0000 0.4930 0.2139 -0.8142 1.0000 1.0000 -0.5585 -0.5751 :ANG004: ANGLE WITH OLD X-AXIS = 56.7 :ETA004: ASYMM. ETA = 0.88574 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.223903318 -3.798849792 9.491940756 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.314264264 -39.867136518 -30.694243992 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.286667312 -16.894076771 -26.108896178 32.921086657 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730290E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730290E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087665E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087665E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9150064E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9150064E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8150259E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8150259E-03 :DEN : DENSITY INTEGRAL = -29861.90117873 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92193 -0.92193 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31452 -0.31452 :VZERO:v0,v0c,v0x -1.81619 -0.92193 -0.89426 v5,v5c,v5x -1.81619 -0.92193 -0.89426 :VZERY:v0,v0c,v0x -1.23949 -0.31452 -0.92497 v5,v5c,v5x -1.23949 -0.31452 -0.92497 :VZERX:v0,v0c,v0x -1.85381 -0.95649 -0.89732 v5,v5c,v5x -1.85381 -0.95649 -0.89732 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5255 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 182 LOCAL ORBITAL :E1_0001: E( 1)= -1.7878 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 181 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6847 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 188 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3679 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 195 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 101 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6018 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 191 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 191 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4698592 -3.4695373 -3.4692409 -3.4689359 -1.7493234 :EIG00006: -1.7489923 -1.7445328 -1.7442246 -1.7345056 -1.7343357 :EIG00011: -1.7316038 -1.7297735 -1.7174259 -1.7149001 -1.7146526 :EIG00016: -1.7120669 -1.6527402 -1.6465686 -1.6450654 -1.6420163 :EIG00021: -0.7231988 -0.6788772 -0.6739369 -0.6598398 -0.6569612 :EIG00026: -0.6527055 -0.6377416 -0.6346253 -0.6218425 -0.6179010 :EIG00031: -0.6049771 -0.6032107 -0.4586977 -0.4570405 -0.4540622 :EIG00036: -0.4507518 -0.4392801 -0.4322461 -0.4302028 -0.4277726 :EIG00041: -0.4252657 -0.3980022 -0.3787560 -0.3766410 0.2629406 :EIG00046: 0.2637143 0.2750909 0.2883868 0.3222417 0.3243097 :EIG00051: 0.3266861 0.3513514 0.3530702 0.3568043 0.3612767 :EIG00056: 0.3640501 0.3748598 0.3795806 0.3855060 0.3903861 :EIG00061: 0.3952550 0.3982258 0.4059845 0.4257734 0.4462808 :EIG00066: 0.4507221 0.4537248 0.4666818 0.4717134 0.4741959 :EIG00071: 0.4911634 0.5031409 0.5074976 0.5101149 0.5156148 :EIG00076: 0.5199707 0.5319176 0.5421898 0.5469030 0.5504521 :EIG00081: 0.7720738 0.7754392 0.7809915 0.7976279 0.8556549 :EIG00086: 0.8655868 0.8794295 0.8839747 0.8908685 0.8922836 :EIG00091: 0.8952933 0.8959300 0.9011638 0.9026017 0.9046083 :EIG00096: 0.9104943 0.9123616 0.9150320 0.9173655 0.9201757 :EIG00101: 0.9203863 0.9224404 0.9236257 0.9255772 0.9259617 :EIG00106: 0.9293037 0.9316736 0.9318372 0.9335783 0.9347877 :EIG00111: 0.9352891 0.9365908 0.9378014 0.9407379 0.9415306 :EIG00116: 0.9425016 0.9440524 0.9463750 0.9487492 0.9562712 :EIG00121: 0.9573263 0.9705106 0.9787813 0.9804297 0.9876946 :EIG00126: 0.9973528 0.9980792 1.0031933 1.0155822 1.0240376 :EIG00131: 1.0615454 1.0707397 1.0829063 1.0845660 1.0888093 :EIG00136: 1.0959029 1.1121167 1.1207547 1.1396903 1.1682021 :EIG00141: 1.1740499 1.1856719 1.1870982 1.1900272 1.1984954 :EIG00146: 1.2024912 1.2133662 1.2177638 1.2202195 1.3605666 :EIG00151: 1.4330202 1.4346128 1.4929258 1.5251390 1.5647561 :EIG00156: 1.6579335 1.6631142 1.6922972 1.6977160 1.6988333 :EIG00161: 1.7074809 1.7125643 1.7272032 1.7559224 1.7776311 :EIG00166: 1.7824448 1.7873146 1.7910187 1.8018947 1.8269283 :EIG00171: 1.8410751 1.8625466 1.8735748 1.8864995 1.9159633 :EIG00176: 1.9336512 1.9500818 1.9567037 1.9665554 1.9916092 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541603 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4793 0.0375 1.9805 1.9820 1.9830 0.2438 0.2729 0.4907 0.2879 0.1839 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4383 5.7787 -1.7146 0.0502 -0.5981 0.0056 -0.5887 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: 0.0852 0.3549 0.1667 0.3701 1.4291 0.6205 0.0319 0.3992 QXX QXY QYY QZZ UP TO R :VZZ001: -1.64469 1.93317 -1.30717 2.95186 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691862 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2206 0.3683 0.1681 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6390 4.9431 -0.4499 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4498 0.2775 0.4551 0.3541 0.4338 0.1633 0.4650 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49246 -9.61647 1.69516 1.79730 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732653 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0050 0.0171 0.0041 1.3394 1.3296 1.3359 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6910 -0.6233 0.0427 -0.8103 0.0065 -1.2709 0.0018 -1.5263 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: 0.0141 0.3955 3.9623 0.4086 0.0106 0.6077 0.0023 0.5790 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56544 0.08809 -0.01089 0.57633 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729469 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0041 0.0158 0.0039 1.3361 1.3361 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8228 0.0061 -1.2966 0.0017 -1.5553 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: 0.0142 0.3919 3.9643 0.4094 0.0097 0.5927 0.0021 0.5610 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06076 -0.43355 -0.44925 0.38849 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.067828 :SUM : SUM OF EIGENVALUES = -75.065152842 :XSUM : SUM OF EIGENVALUES = -107.143757279 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24234993924 Phidc= 5.38038110013 Eimp-TrlogGimp= 2.32434061343 Tr(Sigma*G)/2-Phidc= -4.13803116089 = 8.74069295769 sum_i Sigma_oo(i)*n(i)/2= 4.42404279727 *n/2= 4.70282591916 :EORB -1.21655882911 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638351925 Ry :2S 001: 2S -38.327313730 Ry :2PP001: 2P* -31.795672104 Ry :2P 001: 2P -31.371602436 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 10.746163962 1.441507196 -10.649042065 0.000000000 :1S 002: 1S -2844.609194571 Ry :2S 002: 2S -451.594061471 Ry :2PP002: 2P* -425.808315469 Ry :2P 002: 2P -395.442986774 Ry :3S 002: 3S -95.598414629 Ry :3PP002: 3P* -84.732476029 Ry :3P 002: 3P -78.813962552 Ry :3DD002: 3D* -59.792252552 Ry :3D 002: 3D -58.526083101 Ry :4S 002: 4S -18.303551351 Ry :4PP002: 4P* -14.306703755 Ry :4P 002: 4P -13.048888821 Ry :4DD002: 4D* -6.500361555 Ry :4D 002: 4D -6.282223573 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.727566636 11.368462194 24.189272119 0.000000000 :1S 003: 1S -36.453143847 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.537138207 5.796338002 7.567247947 -15.898575948 :1S 004: 1S -36.456080644 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838165 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.606317 0.000000 8473.913254 8571.519571 :RTO002: 2 491.090305 0.000000 537553.488266 538044.578571 :RTO003: 3 14.975039 0.000000 304.059942 319.034981 :RTO004: 4 14.969027 0.000000 304.061391 319.030418 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3675321 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5416026 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902433 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326528 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294685 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06128 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3078355 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5415595 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899653 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327117 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294023 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000887 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002095 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001439 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000651 :DIS : CHARGE DISTANCE ( 0.0002095 for atom 2 spin 1) 0.0001145 :BIG check (qbig,qrms,qtot) 0.698D-04 0.900D-04 0.114D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.982030391305335E-010 20 :PLANE: INTERSTITIAL TOTAL 55.61119 DISTAN 0.621D-03 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.273D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.233D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 189 :INFO : Bounds 0.129D+00 0.200D+00 0.186D+00 0.129D+00 :DIRM : MEMORY 8/8 RESCALE 2.332 RED 0.617 PRED 0.513 NEXT 0.538 :INFO : DMIXM and Projections 0.129D+00 0.538D+00 :DIRP : |BROYD|= 0.628D-03 |PRATT|= 0.212D-03 ANGLE= 26.3 DEGREES :DIRB : |BROYD|= 0.120D-02 |PRATT|= 0.419D-03 ANGLE= 52.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.129 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3072795 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5416023 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900128 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327089 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294281 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73800697 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 2.626 -2.357 -1.157 0.000 partial forces :FOR003: 3.ATOM 29.232 -28.499 -6.505 0.000 partial forces :FOR004: 4.ATOM 27.509 -11.098 -18.542 17.023 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.157 0.000 -2.357 partial forces :FCA003: 3.ATOM -6.505 0.000 -28.499 partial forces :FCA004: 4.ATOM -11.098 -18.542 17.023 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.157101309 0.000000000 -2.357342596 partial forces :FGL003: 3.ATOM -6.504971873 0.000000000 -28.498674324 partial forces :FGL004: 4.ATOM -11.097738769 -18.541648231 17.022510709 partial forces ------- LaTiO3.scf0 -------- --------- :ITE212:212. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23808E+00 :EFG001: EFG = -3.40256 *10**21 V / m**2 V20 TOT/SRF= 2.55656 0.06144 V22 TOT/SRF= -0.16531 -0.01013 V22M TOT/SRF= 1.91568 0.02475 V21 TOT/SRF= -0.04069 0.00356 V21M TOT/SRF= -0.27169 -0.01213 -1.64134 1.91568 -0.04069 -3.40256 0.00000 0.00000 1.91568 -1.31073 -0.27169 0.00000 0.42629 0.00000 -0.04069 -0.27169 2.95207 0.00000 0.00000 2.97627 MAIN DIRECTIONS OF THE EFG 1.0000 0.9241 -0.0431 -0.9201 1.0000 -0.0826 -0.0329 0.1225 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.8 :ETA001: ASYMM. ETA = 0.74943 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25887E+00 :EFG002: EFG = -10.87456 *10**21 V / m**2 V20 TOT/SRF= 1.55709 0.00570 V22 TOT/SRF= -2.59601 -0.00722 V22M TOT/SRF= -9.63186 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49500 -9.63186 0.00000 -10.87456 0.00000 0.00000 -9.63186 1.69702 0.00000 0.00000 9.07658 0.00000 0.00000 0.00000 1.79798 0.00000 0.00000 1.79798 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7662 0.0000 0.7662 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66932 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71721E+00 :EFG003: EFG = 1.40701 *10**21 V / m**2 V20 TOT/SRF= 1.21850 0.64272 V22 TOT/SRF= -0.15868 0.10621 V22M TOT/SRF= 0.15956 0.06223 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86219 0.15956 0.00000 -0.92854 0.00000 0.00000 0.15956 -0.54482 0.00000 0.00000 -0.47847 0.00000 0.00000 0.00000 1.40701 0.00000 0.00000 1.40701 MAIN DIRECTIONS OF THE EFG 1.0000 0.4158 0.0000 -0.4158 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.6 :ETA003: ASYMM. ETA = 0.31988 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71696E+00 :EFG004: EFG = -1.49705 *10**21 V / m**2 V20 TOT/SRF= 0.51180 0.15839 V22 TOT/SRF= 0.58654 0.29806 V22M TOT/SRF= -0.36437 0.05890 V21 TOT/SRF= 0.89891 0.55330 V21M TOT/SRF= 0.75744 -0.02883 0.29105 -0.36437 0.89891 1.41156 0.00000 0.00000 -0.36437 -0.88202 0.75744 0.00000 0.08548 0.00000 0.89891 0.75744 0.59097 0.00000 0.00000 -1.49705 MAIN DIRECTIONS OF THE EFG 0.7327 1.0000 0.4928 0.2138 -0.8140 1.0000 1.0000 -0.5586 -0.5749 :ANG004: ANGLE WITH OLD X-AXIS = 56.7 :ETA004: ASYMM. ETA = 0.88580 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.236741947 -3.445444611 9.639491539 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.338540508 -39.916942357 -30.669306698 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.398831372 -16.935538502 -26.224828988 32.962095960 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730308E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730308E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087563E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087563E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9150386E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9150386E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8149723E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8149723E-03 :DEN : DENSITY INTEGRAL = -29861.90146351 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92190 -0.92190 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31452 -0.31452 :VZERO:v0,v0c,v0x -1.81616 -0.92190 -0.89426 v5,v5c,v5x -1.81616 -0.92190 -0.89426 :VZERY:v0,v0c,v0x -1.23948 -0.31452 -0.92496 v5,v5c,v5x -1.23948 -0.31452 -0.92496 :VZERX:v0,v0c,v0x -1.85379 -0.95648 -0.89731 v5,v5c,v5x -1.85379 -0.95648 -0.89731 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5255 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= -1.7878 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 175 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6847 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 184 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 194 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 98 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6018 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 194 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 189 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4698700 -3.4695482 -3.4692517 -3.4689467 -1.7493505 :EIG00006: -1.7490194 -1.7445602 -1.7442520 -1.7345162 -1.7343463 :EIG00011: -1.7316136 -1.7297842 -1.7174209 -1.7148951 -1.7146482 :EIG00016: -1.7120616 -1.6527351 -1.6465635 -1.6450600 -1.6420109 :EIG00021: -0.7232032 -0.6788876 -0.6739486 -0.6598497 -0.6569775 :EIG00026: -0.6527156 -0.6377457 -0.6346334 -0.6218502 -0.6179192 :EIG00031: -0.6049825 -0.6032280 -0.4586979 -0.4570394 -0.4540617 :EIG00036: -0.4507502 -0.4392790 -0.4322472 -0.4302035 -0.4277737 :EIG00041: -0.4252664 -0.3980011 -0.3787566 -0.3766415 0.2629299 :EIG00046: 0.2637050 0.2750846 0.2883680 0.3222348 0.3242953 :EIG00051: 0.3266777 0.3513415 0.3530606 0.3567959 0.3612707 :EIG00056: 0.3640401 0.3748482 0.3795715 0.3855008 0.3903753 :EIG00061: 0.3952416 0.3982177 0.4059757 0.4257542 0.4462653 :EIG00066: 0.4507025 0.4537095 0.4666702 0.4716919 0.4741875 :EIG00071: 0.4911489 0.5031291 0.5074839 0.5101087 0.5156092 :EIG00076: 0.5199657 0.5319087 0.5421799 0.5468905 0.5504408 :EIG00081: 0.7720660 0.7754260 0.7809794 0.7976172 0.8556420 :EIG00086: 0.8655869 0.8794260 0.8839672 0.8908729 0.8922789 :EIG00091: 0.8952943 0.8959325 0.9011696 0.9026015 0.9046181 :EIG00096: 0.9105022 0.9123683 0.9150429 0.9173777 0.9201852 :EIG00101: 0.9203972 0.9224512 0.9236354 0.9255825 0.9259730 :EIG00106: 0.9293131 0.9316844 0.9318475 0.9335853 0.9347995 :EIG00111: 0.9352997 0.9365988 0.9378130 0.9407464 0.9415393 :EIG00116: 0.9425119 0.9440644 0.9463848 0.9487550 0.9562732 :EIG00121: 0.9573294 0.9705113 0.9787723 0.9804195 0.9876859 :EIG00126: 0.9973472 0.9980775 1.0031854 1.0155745 1.0240320 :EIG00131: 1.0615366 1.0707354 1.0829009 1.0845583 1.0888024 :EIG00136: 1.0958977 1.1121114 1.1207512 1.1396845 1.1681977 :EIG00141: 1.1740464 1.1856632 1.1870930 1.1900179 1.1984900 :EIG00146: 1.2024840 1.2133633 1.2177609 1.2202166 1.3605562 :EIG00151: 1.4330099 1.4346015 1.4929172 1.5251296 1.5647476 :EIG00156: 1.6579227 1.6631052 1.6922844 1.6977051 1.6988228 :EIG00161: 1.7074699 1.7125542 1.7271914 1.7559111 1.7776198 :EIG00166: 1.7824326 1.7873034 1.7910100 1.8018825 1.8269163 :EIG00171: 1.8410701 1.8625375 1.8735660 1.8864888 1.9159546 :EIG00176: 1.9336407 1.9500726 1.9566937 1.9665437 1.9915991 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541641 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4793 0.0375 1.9805 1.9820 1.9830 0.2438 0.2729 0.4907 0.2880 0.1839 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4383 5.7787 -1.7146 0.0502 -0.5981 0.0056 -0.5887 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: 0.0852 0.3549 0.1667 0.3701 1.4291 0.6205 0.0319 0.3992 QXX QXY QYY QZZ UP TO R :VZZ001: -1.64419 1.93263 -1.30631 2.95050 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691751 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3683 0.1681 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6390 4.9430 -0.4499 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4498 0.2775 0.4551 0.3541 0.4338 0.1633 0.4650 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49249 -9.61645 1.69537 1.79712 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732698 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0050 0.0171 0.0041 1.3394 1.3297 1.3360 0.0051 0.0024 0.0015 0.0030 0.0051 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: 1.6909 -0.6234 0.0427 -0.8103 0.0065 -1.2709 0.0018 -1.5263 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: 0.0141 0.3955 3.9623 0.4086 0.0106 0.6077 0.0023 0.5790 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56553 0.08805 -0.01096 0.57649 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729432 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0041 0.0158 0.0039 1.3361 1.3361 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8228 0.0061 -1.2966 0.0017 -1.5553 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: 0.0142 0.3919 3.9642 0.4094 0.0097 0.5927 0.0021 0.5610 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06082 -0.43361 -0.44924 0.38842 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.067935 :SUM : SUM OF EIGENVALUES = -75.066429270 :XSUM : SUM OF EIGENVALUES = -107.145957370 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24234993924 Phidc= 5.38038110013 Eimp-TrlogGimp= 2.32434061343 Tr(Sigma*G)/2-Phidc= -4.13803116089 = 8.74069295769 sum_i Sigma_oo(i)*n(i)/2= 4.42404279727 *n/2= 4.70282591916 :EORB -1.21655882911 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638431097 Ry :2S 001: 2S -38.327348158 Ry :2PP001: 2P* -31.795711636 Ry :2P 001: 2P -31.371641633 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 10.843054871 1.144121567 -10.782524045 0.000000000 :1S 002: 1S -2844.609178557 Ry :2S 002: 2S -451.594042600 Ry :2PP002: 2P* -425.808297213 Ry :2P 002: 2P -395.442968303 Ry :3S 002: 3S -95.598391531 Ry :3PP002: 3P* -84.732453117 Ry :3P 002: 3P -78.813939506 Ry :3DD002: 3D* -59.792229949 Ry :3D 002: 3D -58.526060438 Ry :4S 002: 4S -18.303529868 Ry :4PP002: 4P* -14.306682652 Ry :4P 002: 4P -13.048868128 Ry :4DD002: 4D* -6.500341981 Ry :4D 002: 4D -6.282204154 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.717940688 11.386567143 24.170114673 0.000000000 :1S 003: 1S -36.453187831 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.557738006 5.800903026 7.588415299 -15.910849042 :1S 004: 1S -36.456074649 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838163 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.606364 0.000000 8473.913805 8571.520169 :RTO002: 2 491.079368 0.000000 537553.488300 538044.567669 :RTO003: 3 14.975045 0.000000 304.059962 319.035006 :RTO004: 4 14.968751 0.000000 304.061386 319.030137 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3676109 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5416412 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901322 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326984 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294322 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06096 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3072795 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5416023 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900128 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327089 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294281 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002235 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001399 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000678 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000857 :DIS : CHARGE DISTANCE ( 0.0002235 for atom 1 spin 1) 0.0001205 :BIG check (qbig,qrms,qtot) 0.745D-04 0.942D-04 0.121D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 9.587723038813110E-011 20 :PLANE: INTERSTITIAL TOTAL 55.60948 DISTAN 0.352D-03 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.217D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.234D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 190 :INFO : Bounds 0.173D+00 0.200D+00 0.203D+00 0.173D+00 :DIRM : MEMORY 8/8 RESCALE 2.335 RED 0.743 PRED 0.538 NEXT 0.492 :INFO : DMIXM and Projections 0.173D+00 0.492D+00 :DIRP : |BROYD|= 0.699D-03 |PRATT|= 0.162D-03 ANGLE= 45.8 DEGREES :DIRB : |BROYD|= 0.174D-02 |PRATT|= 0.419D-03 ANGLE= 61.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.173 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3065210 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5417329 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900308 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327220 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294421 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73786228 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 2.570 -2.301 -1.143 0.000 partial forces :FOR003: 3.ATOM 29.261 -28.530 -6.499 0.000 partial forces :FOR004: 4.ATOM 27.605 -11.135 -18.636 17.051 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.143 0.000 -2.301 partial forces :FCA003: 3.ATOM -6.499 0.000 -28.530 partial forces :FCA004: 4.ATOM -11.135 -18.636 17.051 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.143032506 0.000000000 -2.301323044 partial forces :FGL003: 3.ATOM -6.499192025 0.000000000 -28.530375214 partial forces :FGL004: 4.ATOM -11.134635476 -18.636413689 17.051246918 partial forces ------- LaTiO3.scf0 -------- --------- :ITE213:213. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23809E+00 :EFG001: EFG = -3.39921 *10**21 V / m**2 V20 TOT/SRF= 2.55342 0.06137 V22 TOT/SRF= -0.16262 -0.01007 V22M TOT/SRF= 1.91433 0.02471 V21 TOT/SRF= -0.04064 0.00357 V21M TOT/SRF= -0.27256 -0.01215 -1.63683 1.91433 -0.04064 -3.39921 0.00000 0.00000 1.91433 -1.31160 -0.27256 0.00000 0.42641 0.00000 -0.04064 -0.27256 2.94843 0.00000 0.00000 2.97280 MAIN DIRECTIONS OF THE EFG 1.0000 0.9254 -0.0433 -0.9213 1.0000 -0.0829 -0.0332 0.1230 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.8 :ETA001: ASYMM. ETA = 0.74911 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25884E+00 :EFG002: EFG = -10.87572 *10**21 V / m**2 V20 TOT/SRF= 1.55767 0.00570 V22 TOT/SRF= -2.59582 -0.00723 V22M TOT/SRF= -9.63277 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49514 -9.63277 0.00000 -10.87572 0.00000 0.00000 -9.63277 1.69650 0.00000 0.00000 9.07708 0.00000 0.00000 0.00000 1.79864 0.00000 0.00000 1.79864 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7662 0.0000 0.7662 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66924 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71720E+00 :EFG003: EFG = 1.40806 *10**21 V / m**2 V20 TOT/SRF= 1.21941 0.64269 V22 TOT/SRF= -0.15804 0.10620 V22M TOT/SRF= 0.15965 0.06224 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86206 0.15965 0.00000 -0.92867 0.00000 0.00000 0.15965 -0.54599 0.00000 0.00000 -0.47939 0.00000 0.00000 0.00000 1.40806 0.00000 0.00000 1.40806 MAIN DIRECTIONS OF THE EFG 1.0000 0.4172 0.0000 -0.4172 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.6 :ETA003: ASYMM. ETA = 0.31908 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71694E+00 :EFG004: EFG = -1.49709 *10**21 V / m**2 V20 TOT/SRF= 0.51200 0.15842 V22 TOT/SRF= 0.58743 0.29804 V22M TOT/SRF= -0.36401 0.05891 V21 TOT/SRF= 0.89920 0.55327 V21M TOT/SRF= 0.75702 -0.02882 0.29183 -0.36401 0.89920 1.41218 0.00000 0.00000 -0.36401 -0.88304 0.75702 0.00000 0.08491 0.00000 0.89920 0.75702 0.59120 0.00000 0.00000 -1.49709 MAIN DIRECTIONS OF THE EFG 0.7332 1.0000 0.4922 0.2135 -0.8136 1.0000 1.0000 -0.5595 -0.5745 :ANG004: ANGLE WITH OLD X-AXIS = 56.7 :ETA004: ASYMM. ETA = 0.88657 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.292413736 -3.395783168 9.716091662 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.387506398 -40.006541969 -30.632946327 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.468968657 -16.970999879 -26.285417469 32.992258218 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730283E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730283E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087695E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087695E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9149401E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9149401E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8147954E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8147954E-03 :DEN : DENSITY INTEGRAL = -29861.90732069 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92188 -0.92188 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31450 -0.31450 :VZERO:v0,v0c,v0x -1.81613 -0.92188 -0.89425 v5,v5c,v5x -1.81613 -0.92188 -0.89425 :VZERY:v0,v0c,v0x -1.23945 -0.31450 -0.92495 v5,v5c,v5x -1.23945 -0.31450 -0.92495 :VZERX:v0,v0c,v0x -1.85375 -0.95644 -0.89730 v5,v5c,v5x -1.85375 -0.95644 -0.89730 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5254 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 175 LOCAL ORBITAL :E1_0001: E( 1)= -1.7877 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 174 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6847 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 182 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3679 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 191 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6018 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 192 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 193 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4697740 -3.4694522 -3.4691557 -3.4688507 -1.7492520 :EIG00006: -1.7489207 -1.7444602 -1.7441520 -1.7344285 -1.7342567 :EIG00011: -1.7315283 -1.7296950 -1.7173460 -1.7148239 -1.7145694 :EIG00016: -1.7119858 -1.6527488 -1.6465741 -1.6450738 -1.6420246 :EIG00021: -0.7232209 -0.6789026 -0.6739623 -0.6598640 -0.6569905 :EIG00026: -0.6527304 -0.6377636 -0.6346498 -0.6218651 -0.6179305 :EIG00031: -0.6049991 -0.6032399 -0.4587148 -0.4570551 -0.4540772 :EIG00036: -0.4507659 -0.4392955 -0.4322622 -0.4302189 -0.4277881 :EIG00041: -0.4252812 -0.3980174 -0.3787722 -0.3766573 0.2629207 :EIG00046: 0.2636924 0.2750787 0.2883682 0.3222355 0.3243010 :EIG00051: 0.3266795 0.3513290 0.3530478 0.3567843 0.3612549 :EIG00056: 0.3640304 0.3748398 0.3795641 0.3854884 0.3903639 :EIG00061: 0.3952315 0.3982039 0.4059626 0.4257473 0.4462542 :EIG00066: 0.4506951 0.4536950 0.4666532 0.4716789 0.4741700 :EIG00071: 0.4911331 0.5031127 0.5074685 0.5100913 0.5155921 :EIG00076: 0.5199472 0.5318907 0.5421620 0.5468755 0.5504253 :EIG00081: 0.7721075 0.7754752 0.7810260 0.7976690 0.8556887 :EIG00086: 0.8656216 0.8794462 0.8840111 0.8908683 0.8923092 :EIG00091: 0.8953150 0.8959503 0.9011692 0.9026168 0.9046118 :EIG00096: 0.9104974 0.9123717 0.9150365 0.9173710 0.9201776 :EIG00101: 0.9203896 0.9224451 0.9236316 0.9255978 0.9259698 :EIG00106: 0.9293111 0.9316810 0.9318414 0.9335934 0.9347950 :EIG00111: 0.9352979 0.9366081 0.9378075 0.9407448 0.9415372 :EIG00116: 0.9425108 0.9440600 0.9463854 0.9487758 0.9562957 :EIG00121: 0.9573274 0.9705231 0.9788036 0.9804557 0.9877335 :EIG00126: 0.9973627 0.9980805 1.0031959 1.0156119 1.0240199 :EIG00131: 1.0615231 1.0707199 1.0828867 1.0846066 1.0888081 :EIG00136: 1.0958918 1.1121129 1.1207586 1.1396887 1.1681834 :EIG00141: 1.1740301 1.1857019 1.1870852 1.1900617 1.1985043 :EIG00146: 1.2025105 1.2133522 1.2177486 1.2202030 1.3605430 :EIG00151: 1.4329948 1.4345874 1.4929033 1.5251158 1.5647338 :EIG00156: 1.6579088 1.6630879 1.6922772 1.6976998 1.6988150 :EIG00161: 1.7074622 1.7125465 1.7271800 1.7559047 1.7776141 :EIG00166: 1.7824236 1.7873021 1.7909997 1.8018844 1.8269145 :EIG00171: 1.8410654 1.8625310 1.8735588 1.8864838 1.9159487 :EIG00176: 1.9336340 1.9500629 1.9566857 1.9665311 1.9915930 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.540815 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4785 0.0375 1.9805 1.9820 1.9830 0.2422 0.2721 0.4942 0.2875 0.1825 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4382 5.7787 -1.7146 0.0502 -0.5981 0.0056 -0.5887 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: 0.0852 0.3547 0.1667 0.3696 1.4283 0.6196 0.0319 0.3994 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66624 2.00589 -1.36109 3.02733 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.692189 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2206 0.3683 0.1684 1.7425 1.7391 1.7390 0.0639 0.0805 0.0678 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6390 4.9431 -0.4499 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4497 0.2775 0.4555 0.3541 0.4338 0.1636 0.4662 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49013 -9.61750 1.69291 1.79721 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732773 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0051 0.0172 0.0041 1.3393 1.3298 1.3360 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6910 -0.6234 0.0427 -0.8103 0.0065 -1.2709 0.0018 -1.5263 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: 0.0141 0.3960 3.9624 0.4085 0.0107 0.6080 0.0023 0.5791 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55469 0.08725 -0.02034 0.57503 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729284 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0039 0.0158 0.0039 1.3360 1.3361 1.3318 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6254 0.0398 -0.8228 0.0061 -1.2966 0.0017 -1.5553 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: 0.0142 0.3917 3.9641 0.4095 0.0097 0.5922 0.0021 0.5599 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06313 -0.42785 -0.45177 0.38864 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.066195 :SUM : SUM OF EIGENVALUES = -75.066946682 :XSUM : SUM OF EIGENVALUES = -107.129785309 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24165916519 Phidc= 5.3772665963 Eimp-TrlogGimp= 2.27576182149 Tr(Sigma*G)/2-Phidc= -4.13560743111 = 8.73692643189 sum_i Sigma_oo(i)*n(i)/2= 4.40874324623 *n/2= 4.69807826565 :EORB -1.21584626563 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638240817 Ry :2S 001: 2S -38.327198472 Ry :2PP001: 2P* -31.795557149 Ry :2P 001: 2P -31.371487456 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 10.889823751 1.103548597 -10.833763973 0.000000000 :1S 002: 1S -2844.609204269 Ry :2S 002: 2S -451.594057969 Ry :2PP002: 2P* -425.808314630 Ry :2P 002: 2P -395.442984987 Ry :3S 002: 3S -95.598392989 Ry :3PP002: 3P* -84.732455207 Ry :3P 002: 3P -78.813941088 Ry :3DD002: 3D* -59.792233009 Ry :3D 002: 3D -58.526063291 Ry :4S 002: 4S -18.303530308 Ry :4PP002: 4P* -14.306683580 Ry :4P 002: 4P -13.048869538 Ry :4DD002: 4D* -6.500344588 Ry :4D 002: 4D -6.282206928 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.704809361 11.418831938 24.140362884 0.000000000 :1S 003: 1S -36.453216555 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.583438091 5.802328480 7.603794697 -15.932967762 :1S 004: 1S -36.456112931 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838161 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.605175 0.000000 8473.913352 8571.518527 :RTO002: 2 491.083670 0.000000 537553.490024 538044.573694 :RTO003: 3 14.975244 0.000000 304.060005 319.035250 :RTO004: 4 14.968872 0.000000 304.061430 319.030302 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3687151 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5408154 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6905708 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327730 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292844 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05963 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3065210 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5417329 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900308 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327220 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294421 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008997 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003907 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000409 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002063 :DIS : CHARGE DISTANCE ( 0.0008997 for atom 1 spin 1) 0.0003488 :BIG check (qbig,qrms,qtot) 0.300D-03 0.324D-03 0.349D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.677180222042854E-009 20 :PLANE: INTERSTITIAL TOTAL 55.60792 DISTAN 0.246D-02 % :CHARG: CLM CHARGE TOTAL 1.27514 DISTAN 0.178D-01 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.236D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 191 :INFO : Bounds 0.866D-01 0.200D+00 0.180D+01 0.866D-01 :DIRM : MEMORY 8/8 RESCALE 2.359 RED 8.037 PRED 0.492 NEXT 0.056 :INFO : DMIXM and Projections 0.866D-01 0.556D-01 :DIRP : |BROYD|= 0.218D-02 |PRATT|= 0.571D-03 ANGLE= 112.3 DEGREES :DIRB : |BROYD|= 0.518D-02 |PRATT|= 0.169D-02 ANGLE= 110.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.087 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3077096 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5415338 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899819 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327232 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294169 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73899201 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 2.550 -2.292 -1.118 0.000 partial forces :FOR003: 3.ATOM 29.316 -28.588 -6.493 0.000 partial forces :FOR004: 4.ATOM 27.654 -11.169 -18.682 17.059 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.118 0.000 -2.292 partial forces :FCA003: 3.ATOM -6.493 0.000 -28.588 partial forces :FCA004: 4.ATOM -11.169 -18.682 17.059 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.117672311 0.000000000 -2.292234571 partial forces :FGL003: 3.ATOM -6.492583443 0.000000000 -28.587710031 partial forces :FGL004: 4.ATOM -11.168671399 -18.681622772 17.059290456 partial forces ------- LaTiO3.scf0 -------- --------- :ITE214:214. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23806E+00 :EFG001: EFG = -3.39214 *10**21 V / m**2 V20 TOT/SRF= 2.55583 0.06142 V22 TOT/SRF= -0.17611 -0.01041 V22M TOT/SRF= 1.90529 0.02447 V21 TOT/SRF= -0.04780 0.00340 V21M TOT/SRF= -0.26098 -0.01186 -1.65172 1.90529 -0.04780 -3.39214 0.00000 0.00000 1.90529 -1.29950 -0.26098 0.00000 0.41785 0.00000 -0.04780 -0.26098 2.95122 0.00000 0.00000 2.97429 MAIN DIRECTIONS OF THE EFG 1.0000 0.9178 -0.0435 -0.9142 1.0000 -0.0804 -0.0301 0.1203 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.6 :ETA001: ASYMM. ETA = 0.75364 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25889E+00 :EFG002: EFG = -10.87407 *10**21 V / m**2 V20 TOT/SRF= 1.55604 0.00568 V22 TOT/SRF= -2.59677 -0.00722 V22M TOT/SRF= -9.63179 -0.03062 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49515 -9.63179 0.00000 -10.87407 0.00000 0.00000 -9.63179 1.69839 0.00000 0.00000 9.07732 0.00000 0.00000 0.00000 1.79676 0.00000 0.00000 1.79676 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7661 0.0000 0.7661 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66953 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71718E+00 :EFG003: EFG = 1.41224 *10**21 V / m**2 V20 TOT/SRF= 1.22303 0.64292 V22 TOT/SRF= -0.15668 0.10624 V22M TOT/SRF= 0.15888 0.06222 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86280 0.15888 0.00000 -0.92925 0.00000 0.00000 0.15888 -0.54944 0.00000 0.00000 -0.48298 0.00000 0.00000 0.00000 1.41224 0.00000 0.00000 1.41224 MAIN DIRECTIONS OF THE EFG 1.0000 0.4183 0.0000 -0.4183 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.7 :ETA003: ASYMM. ETA = 0.31600 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71699E+00 :EFG004: EFG = -1.49891 *10**21 V / m**2 V20 TOT/SRF= 0.51203 0.15835 V22 TOT/SRF= 0.58725 0.29803 V22M TOT/SRF= -0.36461 0.05892 V21 TOT/SRF= 0.90249 0.55333 V21M TOT/SRF= 0.75749 -0.02878 0.29163 -0.36461 0.90249 1.41519 0.00000 0.00000 -0.36461 -0.88287 0.75749 0.00000 0.08372 0.00000 0.90249 0.75749 0.59124 0.00000 0.00000 -1.49891 MAIN DIRECTIONS OF THE EFG 0.7341 1.0000 0.4938 0.2132 -0.8161 1.0000 1.0000 -0.5601 -0.5756 :ANG004: ANGLE WITH OLD X-AXIS = 56.6 :ETA004: ASYMM. ETA = 0.88829 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 9.967577978 -3.503257702 9.331655599 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.368371534 -40.026472963 -30.575387375 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.471355404 -16.971174612 -26.265927681 33.010974503 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730263E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730263E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087601E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087601E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9141328E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9141328E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8148269E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8148269E-03 :DEN : DENSITY INTEGRAL = -29861.89757933 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92192 -0.92192 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31449 -0.31449 :VZERO:v0,v0c,v0x -1.81619 -0.92192 -0.89427 v5,v5c,v5x -1.81619 -0.92192 -0.89427 :VZERY:v0,v0c,v0x -1.23947 -0.31449 -0.92498 v5,v5c,v5x -1.23947 -0.31449 -0.92498 :VZERX:v0,v0c,v0x -1.85384 -0.95652 -0.89732 v5,v5c,v5x -1.85384 -0.95652 -0.89732 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5255 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= -1.7878 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 177 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6847 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 190 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 191 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 103 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6018 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 194 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 191 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4699078 -3.4695859 -3.4692895 -3.4689845 -1.7493729 :EIG00006: -1.7490427 -1.7445850 -1.7442756 -1.7345195 -1.7343788 :EIG00011: -1.7315990 -1.7297911 -1.7174995 -1.7149428 -1.7147466 :EIG00016: -1.7121382 -1.6527201 -1.6465519 -1.6450449 -1.6419959 :EIG00021: -0.7231832 -0.6788838 -0.6739493 -0.6598484 -0.6569906 :EIG00026: -0.6527148 -0.6377253 -0.6346233 -0.6218388 -0.6179344 :EIG00031: -0.6049653 -0.6032410 -0.4586802 -0.4570254 -0.4540479 :EIG00036: -0.4507362 -0.4392607 -0.4322339 -0.4301892 -0.4277618 :EIG00041: -0.4252564 -0.3979873 -0.3787427 -0.3766271 0.2629311 :EIG00046: 0.2637224 0.2750910 0.2883273 0.3222557 0.3242644 :EIG00051: 0.3266837 0.3513507 0.3530720 0.3568120 0.3612892 :EIG00056: 0.3640436 0.3748437 0.3795727 0.3855127 0.3903813 :EIG00061: 0.3952244 0.3982231 0.4059883 0.4257360 0.4462559 :EIG00066: 0.4506690 0.4537041 0.4666746 0.4716742 0.4741947 :EIG00071: 0.4911472 0.5031332 0.5074834 0.5101266 0.5156268 :EIG00076: 0.5199862 0.5319213 0.5421876 0.5468821 0.5504460 :EIG00081: 0.7720370 0.7753966 0.7809900 0.7976204 0.8556174 :EIG00086: 0.8655876 0.8794159 0.8839409 0.8908811 0.8922770 :EIG00091: 0.8952863 0.8959325 0.9011763 0.9026178 0.9046301 :EIG00096: 0.9105133 0.9123697 0.9150537 0.9173890 0.9201979 :EIG00101: 0.9204086 0.9224609 0.9236436 0.9255680 0.9259827 :EIG00106: 0.9293230 0.9316953 0.9318583 0.9336007 0.9348098 :EIG00111: 0.9353101 0.9365967 0.9378239 0.9407556 0.9415464 :EIG00116: 0.9425196 0.9440746 0.9463894 0.9487426 0.9562766 :EIG00121: 0.9573353 0.9705022 0.9787760 0.9804246 0.9876561 :EIG00126: 0.9973453 0.9980759 1.0031816 1.0155355 1.0240424 :EIG00131: 1.0615479 1.0707479 1.0829130 1.0845061 1.0887941 :EIG00136: 1.0959015 1.1121183 1.1207445 1.1396966 1.1682139 :EIG00141: 1.1740621 1.1856762 1.1871056 1.1900413 1.1984770 :EIG00146: 1.2024497 1.2133738 1.2177755 1.2202311 1.3605670 :EIG00151: 1.4330249 1.4346115 1.4929313 1.5251390 1.5647587 :EIG00156: 1.6579310 1.6631282 1.6922944 1.6977103 1.6988279 :EIG00161: 1.7074753 1.7125657 1.7272026 1.7559237 1.7776221 :EIG00166: 1.7824353 1.7873005 1.7910164 1.8018805 1.8269166 :EIG00171: 1.8410807 1.8625425 1.8735698 1.8864928 1.9159557 :EIG00176: 1.9336420 1.9500817 1.9566959 1.9665568 1.9916127 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541387 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4789 0.0375 1.9805 1.9821 1.9830 0.2423 0.2721 0.4944 0.2875 0.1826 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4383 5.7789 -1.7147 0.0502 -0.5981 0.0056 -0.5887 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: 0.0852 0.3548 0.1667 0.3694 1.4287 0.6196 0.0319 0.3994 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66153 2.01106 -1.36537 3.02690 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.692160 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2206 0.3683 0.1684 1.7425 1.7391 1.7390 0.0639 0.0805 0.0678 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6390 4.9431 -0.4499 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4498 0.2775 0.4556 0.3541 0.4338 0.1636 0.4663 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48896 -9.61728 1.69375 1.79521 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732793 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0051 0.0172 0.0041 1.3393 1.3298 1.3360 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6910 -0.6234 0.0427 -0.8103 0.0065 -1.2709 0.0018 -1.5264 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: 0.0141 0.3961 3.9624 0.4085 0.0107 0.6079 0.0023 0.5790 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55603 0.08727 -0.02237 0.57840 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729212 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0038 0.0158 0.0039 1.3360 1.3360 1.3318 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8228 0.0061 -1.2966 0.0017 -1.5553 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: 0.0142 0.3918 3.9640 0.4096 0.0097 0.5921 0.0021 0.5599 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06375 -0.42747 -0.45247 0.38872 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.067284 :SUM : SUM OF EIGENVALUES = -75.067998092 :XSUM : SUM OF EIGENVALUES = -107.131115362 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24165916519 Phidc= 5.3772665963 Eimp-TrlogGimp= 2.27576182149 Tr(Sigma*G)/2-Phidc= -4.13560743111 = 8.73692643189 sum_i Sigma_oo(i)*n(i)/2= 4.40874324623 *n/2= 4.69807826565 :EORB -1.21584626563 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638453158 Ry :2S 001: 2S -38.327392527 Ry :2PP001: 2P* -31.795753795 Ry :2P 001: 2P -31.371683917 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 10.549449668 1.221788996 -10.478459808 0.000000000 :1S 002: 1S -2844.609217907 Ry :2S 002: 2S -451.594069577 Ry :2PP002: 2P* -425.808326623 Ry :2P 002: 2P -395.442996829 Ry :3S 002: 3S -95.598398706 Ry :3PP002: 3P* -84.732461250 Ry :3P 002: 3P -78.813946709 Ry :3DD002: 3D* -59.792239679 Ry :3D 002: 3D -58.526069829 Ry :4S 002: 4S -18.303522430 Ry :4PP002: 4P* -14.306675132 Ry :4P 002: 4P -13.048860284 Ry :4DD002: 4D* -6.500333723 Ry :4D 002: 4D -6.282195790 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.719964388 11.450784712 24.141997149 0.000000000 :1S 003: 1S -36.453243248 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.610047113 5.816208294 7.620695005 -15.950880297 :1S 004: 1S -36.456080064 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838164 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.606205 0.000000 8473.913628 8571.519832 :RTO002: 2 491.086596 0.000000 537553.492564 538044.579160 :RTO003: 3 14.975270 0.000000 304.060011 319.035281 :RTO004: 4 14.968820 0.000000 304.061428 319.030248 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3685931 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413871 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6905417 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327925 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292119 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06117 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3077096 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5415338 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899819 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327232 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294169 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002981 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004294 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000645 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002640 :DIS : CHARGE DISTANCE ( 0.0004294 for atom 2 spin 1) 0.0002640 :BIG check (qbig,qrms,qtot) 0.143D-03 0.204D-03 0.264D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.698151900879968E-009 20 :PLANE: INTERSTITIAL TOTAL 55.61075 DISTAN 0.294D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.195D-01 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.237D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 192 :INFO : Bounds 0.782D-01 0.200D+00 0.287D+01 0.782D-01 :DIRM : MEMORY 8/8 RESCALE 2.371 RED 1.107 PRED 0.056 NEXT 0.035 :INFO : DMIXM and Projections 0.782D-01 0.348D-01 :DIRP : |BROYD|= 0.226D-02 |PRATT|= 0.620D-03 ANGLE= 41.6 DEGREES :DIRB : |BROYD|= 0.530D-02 |PRATT|= 0.169D-02 ANGLE= 42.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.078 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3067085 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5416566 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900567 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327218 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294439 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73817265 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 2.553 -2.281 -1.147 0.000 partial forces :FOR003: 3.ATOM 29.291 -28.576 -6.433 0.000 partial forces :FOR004: 4.ATOM 27.625 -11.155 -18.645 17.060 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.147 0.000 -2.281 partial forces :FCA003: 3.ATOM -6.433 0.000 -28.576 partial forces :FCA004: 4.ATOM -11.155 -18.645 17.060 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.146804209 0.000000000 -2.281468706 partial forces :FGL003: 3.ATOM -6.433390226 0.000000000 -28.575688251 partial forces :FGL004: 4.ATOM -11.154966318 -18.645232676 17.060094206 partial forces ------- LaTiO3.scf0 -------- --------- :ITE215:215. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23806E+00 :EFG001: EFG = -3.40303 *10**21 V / m**2 V20 TOT/SRF= 2.55792 0.06147 V22 TOT/SRF= -0.16500 -0.01010 V22M TOT/SRF= 1.91546 0.02475 V21 TOT/SRF= -0.04172 0.00356 V21M TOT/SRF= -0.27108 -0.01213 -1.64181 1.91546 -0.04172 -3.40303 0.00000 0.00000 1.91546 -1.31181 -0.27108 0.00000 0.42524 0.00000 -0.04172 -0.27108 2.95363 0.00000 0.00000 2.97779 MAIN DIRECTIONS OF THE EFG 1.0000 0.9242 -0.0432 -0.9202 1.0000 -0.0825 -0.0327 0.1225 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.8 :ETA001: ASYMM. ETA = 0.75008 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25886E+00 :EFG002: EFG = -10.87635 *10**21 V / m**2 V20 TOT/SRF= 1.55804 0.00571 V22 TOT/SRF= -2.59575 -0.00721 V22M TOT/SRF= -9.63322 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49529 -9.63322 0.00000 -10.87635 0.00000 0.00000 -9.63322 1.69621 0.00000 0.00000 9.07728 0.00000 0.00000 0.00000 1.79907 0.00000 0.00000 1.79907 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7662 0.0000 0.7662 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66918 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71720E+00 :EFG003: EFG = 1.40859 *10**21 V / m**2 V20 TOT/SRF= 1.21988 0.64276 V22 TOT/SRF= -0.15721 0.10623 V22M TOT/SRF= 0.15951 0.06224 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86151 0.15951 0.00000 -0.92826 0.00000 0.00000 0.15951 -0.54708 0.00000 0.00000 -0.48033 0.00000 0.00000 0.00000 1.40859 0.00000 0.00000 1.40859 MAIN DIRECTIONS OF THE EFG 1.0000 0.4185 0.0000 -0.4185 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.7 :ETA003: ASYMM. ETA = 0.31800 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71694E+00 :EFG004: EFG = -1.49710 *10**21 V / m**2 V20 TOT/SRF= 0.51240 0.15840 V22 TOT/SRF= 0.58806 0.29809 V22M TOT/SRF= -0.36367 0.05892 V21 TOT/SRF= 0.89961 0.55331 V21M TOT/SRF= 0.75659 -0.02883 0.29222 -0.36367 0.89961 1.41291 0.00000 0.00000 -0.36367 -0.88389 0.75659 0.00000 0.08419 0.00000 0.89961 0.75659 0.59167 0.00000 0.00000 -1.49710 MAIN DIRECTIONS OF THE EFG 0.7335 1.0000 0.4919 0.2133 -0.8134 1.0000 1.0000 -0.5601 -0.5741 :ANG004: ANGLE WITH OLD X-AXIS = 56.6 :ETA004: ASYMM. ETA = 0.88753 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.563609185 -3.452489839 9.983494024 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.397248671 -40.015694478 -30.637017953 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.531514141 -16.989724565 -26.352512864 33.015346507 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730408E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730408E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087657E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087657E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9149139E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9149139E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8147446E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8147446E-03 :DEN : DENSITY INTEGRAL = -29861.90792075 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92188 -0.92188 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31453 -0.31453 :VZERO:v0,v0c,v0x -1.81613 -0.92188 -0.89425 v5,v5c,v5x -1.81613 -0.92188 -0.89425 :VZERY:v0,v0c,v0x -1.23947 -0.31453 -0.92495 v5,v5c,v5x -1.23947 -0.31453 -0.92495 :VZERX:v0,v0c,v0x -1.85376 -0.95647 -0.89730 v5,v5c,v5x -1.85376 -0.95647 -0.89730 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5255 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 184 LOCAL ORBITAL :E1_0001: E( 1)= -1.7878 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 177 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6847 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 187 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 197 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 101 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6018 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 189 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 196 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4698594 -3.4695376 -3.4692411 -3.4689361 -1.7493505 :EIG00006: -1.7490195 -1.7445600 -1.7442517 -1.7345063 -1.7343348 :EIG00011: -1.7316047 -1.7297740 -1.7174063 -1.7148820 -1.7146321 :EIG00016: -1.7120466 -1.6527223 -1.6465501 -1.6450469 -1.6419976 :EIG00021: -0.7232213 -0.6789055 -0.6739632 -0.6598637 -0.6569898 :EIG00026: -0.6527301 -0.6377665 -0.6346533 -0.6218697 -0.6179334 :EIG00031: -0.6050052 -0.6032441 -0.4586961 -0.4570341 -0.4540559 :EIG00036: -0.4507431 -0.4392727 -0.4322430 -0.4301995 -0.4277683 :EIG00041: -0.4252616 -0.3980000 -0.3787563 -0.3766413 0.2629102 :EIG00046: 0.2636854 0.2750649 0.2883542 0.3222139 0.3242798 :EIG00051: 0.3266579 0.3513240 0.3530422 0.3567765 0.3612517 :EIG00056: 0.3640258 0.3748371 0.3795555 0.3854844 0.3903592 :EIG00061: 0.3952262 0.3982002 0.4059579 0.4257440 0.4462527 :EIG00066: 0.4506868 0.4536936 0.4666535 0.4716793 0.4741692 :EIG00071: 0.4911343 0.5031126 0.5074684 0.5100862 0.5155845 :EIG00076: 0.5199427 0.5318885 0.5421588 0.5468710 0.5504195 :EIG00081: 0.7720664 0.7754255 0.7809773 0.7976184 0.8556455 :EIG00086: 0.8655947 0.8794316 0.8839743 0.8908876 0.8922878 :EIG00091: 0.8953094 0.8959485 0.9011876 0.9026130 0.9046418 :EIG00096: 0.9105231 0.9123893 0.9150679 0.9174048 0.9202084 :EIG00101: 0.9204229 0.9224762 0.9236593 0.9256030 0.9259993 :EIG00106: 0.9293377 0.9317098 0.9318711 0.9336060 0.9348263 :EIG00111: 0.9353253 0.9366225 0.9378393 0.9407688 0.9415617 :EIG00116: 0.9425365 0.9440912 0.9464091 0.9487709 0.9562836 :EIG00121: 0.9573419 0.9705233 0.9787717 0.9804179 0.9876884 :EIG00126: 0.9973474 0.9980808 1.0031828 1.0155788 1.0240312 :EIG00131: 1.0615296 1.0707326 1.0828999 1.0845614 1.0888020 :EIG00136: 1.0958941 1.1121084 1.1207517 1.1396859 1.1681972 :EIG00141: 1.1740470 1.1856570 1.1870874 1.1900114 1.1984876 :EIG00146: 1.2024839 1.2133612 1.2177575 1.2202153 1.3605444 :EIG00151: 1.4330005 1.4345908 1.4929078 1.5251193 1.5647382 :EIG00156: 1.6579143 1.6630918 1.6922742 1.6976948 1.6988133 :EIG00161: 1.7074611 1.7125446 1.7271824 1.7558993 1.7776049 :EIG00166: 1.7824213 1.7872927 1.7910000 1.8018718 1.8269063 :EIG00171: 1.8410625 1.8625316 1.8735603 1.8864825 1.9159457 :EIG00176: 1.9336312 1.9500619 1.9566834 1.9665307 1.9915884 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541091 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4787 0.0375 1.9805 1.9820 1.9830 0.2423 0.2721 0.4943 0.2875 0.1826 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4383 5.7788 -1.7146 0.0502 -0.5982 0.0056 -0.5887 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: 0.0852 0.3547 0.1667 0.3695 1.4285 0.6196 0.0319 0.3994 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66542 2.00576 -1.36106 3.02648 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.692063 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3683 0.1683 1.7425 1.7390 1.7390 0.0639 0.0805 0.0678 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6390 4.9430 -0.4499 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4497 0.2775 0.4555 0.3541 0.4338 0.1636 0.4662 QXX QXY QYY QZZ UP TO R :VZZ002: -3.49019 -9.61745 1.69263 1.79755 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732767 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0051 0.0172 0.0041 1.3393 1.3298 1.3360 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6910 -0.6234 0.0427 -0.8103 0.0065 -1.2709 0.0018 -1.5263 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: 0.0141 0.3960 3.9623 0.4085 0.0107 0.6080 0.0023 0.5791 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55524 0.08715 -0.02121 0.57645 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729301 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0039 0.0158 0.0039 1.3360 1.3361 1.3318 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6254 0.0398 -0.8228 0.0061 -1.2966 0.0017 -1.5553 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: 0.0142 0.3917 3.9641 0.4095 0.0097 0.5922 0.0021 0.5599 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06362 -0.42781 -0.45254 0.38892 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.066861 :SUM : SUM OF EIGENVALUES = -75.068945709 :XSUM : SUM OF EIGENVALUES = -107.132997753 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24165916519 Phidc= 5.3772665963 Eimp-TrlogGimp= 2.27576182149 Tr(Sigma*G)/2-Phidc= -4.13560743111 = 8.73692643189 sum_i Sigma_oo(i)*n(i)/2= 4.40874324623 *n/2= 4.69807826565 :EORB -1.21584626563 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638402603 Ry :2S 001: 2S -38.327331090 Ry :2PP001: 2P* -31.795693475 Ry :2P 001: 2P -31.371623532 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.140972490 1.169049359 -11.079467118 0.000000000 :1S 002: 1S -2844.609155121 Ry :2S 002: 2S -451.594006820 Ry :2PP002: 2P* -425.808263884 Ry :2P 002: 2P -395.442934103 Ry :3S 002: 3S -95.598340303 Ry :3PP002: 3P* -84.732402571 Ry :3P 002: 3P -78.813888479 Ry :3DD002: 3D* -59.792180412 Ry :3D 002: 3D -58.526010688 Ry :4S 002: 4S -18.303483782 Ry :4PP002: 4P* -14.306637631 Ry :4P 002: 4P -13.048824278 Ry :4DD002: 4D* -6.500300907 Ry :4D 002: 4D -6.282163481 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.700301801 11.431994165 24.129144735 0.000000000 :1S 003: 1S -36.453218632 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.600446789 5.806820725 7.621425379 -15.942751613 :1S 004: 1S -36.456126414 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838158 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.605996 0.000000 8473.913732 8571.519728 :RTO002: 2 491.085136 0.000000 537553.489091 538044.574227 :RTO003: 3 14.975293 0.000000 304.060004 319.035296 :RTO004: 4 14.969092 0.000000 304.061437 319.030529 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3686802 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5410911 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6904447 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327670 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293012 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06030 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3067085 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5416566 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900567 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327218 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294439 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005661 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002886 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000365 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001776 :DIS : CHARGE DISTANCE ( 0.0005661 for atom 1 spin 1) 0.0002493 :BIG check (qbig,qrms,qtot) 0.189D-03 0.216D-03 0.249D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.284947698035426E-009 20 :PLANE: INTERSTITIAL TOTAL 55.60805 DISTAN 0.235D-02 % :CHARG: CLM CHARGE TOTAL 1.27514 DISTAN 0.164D-01 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.237D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 193 :INFO : Bounds 0.939D-01 0.200D+00 0.267D+01 0.939D-01 :DIRM : MEMORY 8/8 RESCALE 2.371 RED 0.833 PRED 0.035 NEXT 0.037 :INFO : DMIXM and Projections 0.939D-01 0.375D-01 :DIRP : |BROYD|= 0.847D-03 |PRATT|= 0.595D-03 ANGLE= 120.9 DEGREES :DIRB : |BROYD|= 0.201D-02 |PRATT|= 0.169D-02 ANGLE= 121.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.094 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3070991 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5415974 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900362 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327229 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294344 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73843008 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 2.533 -2.283 -1.096 0.000 partial forces :FOR003: 3.ATOM 29.315 -28.584 -6.508 0.000 partial forces :FOR004: 4.ATOM 27.702 -11.183 -18.731 17.073 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.096 0.000 -2.283 partial forces :FCA003: 3.ATOM -6.508 0.000 -28.584 partial forces :FCA004: 4.ATOM -11.183 -18.731 17.073 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.095973094 0.000000000 -2.283440480 partial forces :FGL003: 3.ATOM -6.507873218 0.000000000 -28.583700313 partial forces :FGL004: 4.ATOM -11.182903840 -18.731087485 17.072594894 partial forces ------- LaTiO3.scf0 -------- --------- :ITE216:216. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23805E+00 :EFG001: EFG = -3.39888 *10**21 V / m**2 V20 TOT/SRF= 2.55768 0.06146 V22 TOT/SRF= -0.16986 -0.01023 V22M TOT/SRF= 1.91125 0.02464 V21 TOT/SRF= -0.04448 0.00349 V21M TOT/SRF= -0.26659 -0.01202 -1.64654 1.91125 -0.04448 -3.39888 0.00000 0.00000 1.91125 -1.30682 -0.26659 0.00000 0.42185 0.00000 -0.04448 -0.26659 2.95336 0.00000 0.00000 2.97703 MAIN DIRECTIONS OF THE EFG 1.0000 0.9214 -0.0433 -0.9176 1.0000 -0.0816 -0.0315 0.1215 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.7 :ETA001: ASYMM. ETA = 0.75177 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25888E+00 :EFG002: EFG = -10.87574 *10**21 V / m**2 V20 TOT/SRF= 1.55739 0.00570 V22 TOT/SRF= -2.59610 -0.00721 V22M TOT/SRF= -9.63288 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49526 -9.63288 0.00000 -10.87574 0.00000 0.00000 -9.63288 1.69695 0.00000 0.00000 9.07742 0.00000 0.00000 0.00000 1.79831 0.00000 0.00000 1.79831 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7662 0.0000 0.7662 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66930 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71719E+00 :EFG003: EFG = 1.41018 *10**21 V / m**2 V20 TOT/SRF= 1.22125 0.64284 V22 TOT/SRF= -0.15684 0.10623 V22M TOT/SRF= 0.15925 0.06223 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86193 0.15925 0.00000 -0.92861 0.00000 0.00000 0.15925 -0.54825 0.00000 0.00000 -0.48157 0.00000 0.00000 0.00000 1.41018 0.00000 0.00000 1.41018 MAIN DIRECTIONS OF THE EFG 1.0000 0.4187 0.0000 -0.4187 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.7 :ETA003: ASYMM. ETA = 0.31701 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71696E+00 :EFG004: EFG = -1.49785 *10**21 V / m**2 V20 TOT/SRF= 0.51238 0.15838 V22 TOT/SRF= 0.58794 0.29807 V22M TOT/SRF= -0.36396 0.05892 V21 TOT/SRF= 0.90087 0.55333 V21M TOT/SRF= 0.75683 -0.02881 0.29212 -0.36396 0.90087 1.41403 0.00000 0.00000 -0.36396 -0.88376 0.75683 0.00000 0.08382 0.00000 0.90087 0.75683 0.59164 0.00000 0.00000 -1.49785 MAIN DIRECTIONS OF THE EFG 0.7338 1.0000 0.4925 0.2131 -0.8144 1.0000 1.0000 -0.5603 -0.5745 :ANG004: ANGLE WITH OLD X-AXIS = 56.6 :ETA004: ASYMM. ETA = 0.88809 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.465822594 -3.457906058 9.878073105 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.395153892 -40.026392833 -30.619591972 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.538304591 -16.992487052 -26.350835950 33.024627378 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730369E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730369E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087640E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087640E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9145885E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9145885E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8147556E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8147556E-03 :DEN : DENSITY INTEGRAL = -29861.90488690 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92189 -0.92189 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31451 -0.31451 :VZERO:v0,v0c,v0x -1.81615 -0.92189 -0.89426 v5,v5c,v5x -1.81615 -0.92189 -0.89426 :VZERY:v0,v0c,v0x -1.23948 -0.31451 -0.92496 v5,v5c,v5x -1.23948 -0.31451 -0.92496 :VZERX:v0,v0c,v0x -1.85379 -0.95649 -0.89731 v5,v5c,v5x -1.85379 -0.95649 -0.89731 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5255 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 183 LOCAL ORBITAL :E1_0001: E( 1)= -1.7878 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 182 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6847 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 187 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 194 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 104 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6018 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 197 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 194 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4698951 -3.4695733 -3.4692768 -3.4689719 -1.7493772 :EIG00006: -1.7490466 -1.7445880 -1.7442792 -1.7345260 -1.7343669 :EIG00011: -1.7316168 -1.7297955 -1.7174572 -1.7149195 -1.7146919 :EIG00016: -1.7120970 -1.6527146 -1.6465445 -1.6450391 -1.6419899 :EIG00021: -0.7232075 -0.6788991 -0.6739594 -0.6598590 -0.6569916 :EIG00026: -0.6527254 -0.6377523 -0.6346438 -0.6218599 -0.6179362 :EIG00031: -0.6049924 -0.6032457 -0.4586855 -0.4570257 -0.4540477 :EIG00036: -0.4507349 -0.4392624 -0.4322348 -0.4301909 -0.4277610 :EIG00041: -0.4252550 -0.3979912 -0.3787474 -0.3766321 0.2629147 :EIG00046: 0.2636972 0.2750710 0.2883388 0.3222248 0.3242678 :EIG00051: 0.3266622 0.3513321 0.3530515 0.3567877 0.3612644 :EIG00056: 0.3640306 0.3748377 0.3795592 0.3854933 0.3903656 :EIG00061: 0.3952226 0.3982067 0.4059677 0.4257385 0.4462520 :EIG00066: 0.4506760 0.4536957 0.4666602 0.4716757 0.4741774 :EIG00071: 0.4911380 0.5031191 0.5074727 0.5100995 0.5155979 :EIG00076: 0.5199573 0.5318994 0.5421678 0.5468725 0.5504269 :EIG00081: 0.7720458 0.7754040 0.7809728 0.7976094 0.8556262 :EIG00086: 0.8655868 0.8794224 0.8839546 0.8908906 0.8922805 :EIG00091: 0.8953009 0.8959436 0.9011888 0.9026157 0.9046460 :EIG00096: 0.9105269 0.9123875 0.9150715 0.9174085 0.9202132 :EIG00101: 0.9204269 0.9224793 0.9236614 0.9255923 0.9260017 :EIG00106: 0.9293402 0.9317128 0.9318747 0.9336089 0.9348292 :EIG00111: 0.9353278 0.9366178 0.9378426 0.9407710 0.9415632 :EIG00116: 0.9425377 0.9440940 0.9464088 0.9487599 0.9562792 :EIG00121: 0.9573435 0.9705158 0.9787673 0.9804132 0.9876666 :EIG00126: 0.9973434 0.9980793 1.0031797 1.0155552 1.0240380 :EIG00131: 1.0615377 1.0707412 1.0829079 1.0845301 1.0887977 :EIG00136: 1.0958974 1.1121112 1.1207472 1.1396899 1.1682069 :EIG00141: 1.1740567 1.1856554 1.1870949 1.1900131 1.1984797 :EIG00146: 1.2024646 1.2133680 1.2177664 1.2202241 1.3605528 :EIG00151: 1.4330108 1.4345989 1.4929176 1.5251271 1.5647464 :EIG00156: 1.6579213 1.6631062 1.6922809 1.6976991 1.6988178 :EIG00161: 1.7074657 1.7125519 1.7271905 1.7559072 1.7776086 :EIG00166: 1.7824256 1.7872930 1.7910057 1.8018719 1.8269081 :EIG00171: 1.8410682 1.8625356 1.8735640 1.8864861 1.9159480 :EIG00176: 1.9336338 1.9500688 1.9566868 1.9665400 1.9915962 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541292 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4789 0.0375 1.9805 1.9821 1.9830 0.2423 0.2721 0.4943 0.2875 0.1826 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4383 5.7788 -1.7147 0.0502 -0.5981 0.0056 -0.5887 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: 0.0852 0.3547 0.1667 0.3694 1.4286 0.6196 0.0319 0.3994 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66384 2.00792 -1.36277 3.02661 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.692089 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3683 0.1683 1.7425 1.7391 1.7390 0.0639 0.0805 0.0678 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6390 4.9430 -0.4499 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4498 0.2775 0.4556 0.3541 0.4338 0.1636 0.4663 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48981 -9.61731 1.69306 1.79675 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732781 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0051 0.0172 0.0041 1.3393 1.3298 1.3360 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6910 -0.6234 0.0427 -0.8103 0.0065 -1.2709 0.0018 -1.5264 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: 0.0141 0.3961 3.9624 0.4085 0.0107 0.6079 0.0023 0.5790 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55566 0.08718 -0.02184 0.57750 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729262 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0039 0.0158 0.0039 1.3360 1.3361 1.3318 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6254 0.0398 -0.8228 0.0061 -1.2966 0.0017 -1.5553 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: 0.0142 0.3918 3.9641 0.4096 0.0097 0.5921 0.0021 0.5599 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06376 -0.42766 -0.45267 0.38891 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.067169 :SUM : SUM OF EIGENVALUES = -75.069082403 :XSUM : SUM OF EIGENVALUES = -107.133131277 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24165916519 Phidc= 5.3772665963 Eimp-TrlogGimp= 2.27576182149 Tr(Sigma*G)/2-Phidc= -4.13560743111 = 8.73692643189 sum_i Sigma_oo(i)*n(i)/2= 4.40874324623 *n/2= 4.69807826565 :EORB -1.21584626563 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638453969 Ry :2S 001: 2S -38.327381243 Ry :2PP001: 2P* -31.795743908 Ry :2P 001: 2P -31.371673941 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.039115565 1.184769106 -10.975353964 0.000000000 :1S 002: 1S -2844.609163764 Ry :2S 002: 2S -451.594014547 Ry :2PP002: 2P* -425.808271775 Ry :2P 002: 2P -395.442941929 Ry :3S 002: 3S -95.598345770 Ry :3PP002: 3P* -84.732408161 Ry :3P 002: 3P -78.813893913 Ry :3DD002: 3D* -59.792186231 Ry :3D 002: 3D -58.526016458 Ry :4S 002: 4S -18.303484368 Ry :4PP002: 4P* -14.306638003 Ry :4P 002: 4P -13.048824351 Ry :4DD002: 4D* -6.500300361 Ry :4D 002: 4D -6.282162832 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.707100594 11.444594128 24.130695958 0.000000000 :1S 003: 1S -36.453232149 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.611883434 5.812130789 7.628990081 -15.950543909 :1S 004: 1S -36.456115816 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838159 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.606127 0.000000 8473.913768 8571.519895 :RTO002: 2 491.089316 0.000000 537553.490055 538044.579371 :RTO003: 3 14.975308 0.000000 304.060009 319.035317 :RTO004: 4 14.968896 0.000000 304.061441 319.030337 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3686239 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5412915 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6904706 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327814 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292615 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06089 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3070991 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5415974 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900362 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327229 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294344 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003890 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003171 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000523 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002083 :DIS : CHARGE DISTANCE ( 0.0003890 for atom 1 spin 1) 0.0002350 :BIG check (qbig,qrms,qtot) 0.130D-03 0.185D-03 0.235D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.023504581690624E-009 20 :PLANE: INTERSTITIAL TOTAL 55.60903 DISTAN 0.255D-02 % :CHARG: CLM CHARGE TOTAL 1.27514 DISTAN 0.173D-01 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.236D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 194 :INFO : Bounds 0.886D-01 0.200D+00 0.184D+01 0.886D-01 :DIRM : MEMORY 8/8 RESCALE 2.364 RED 1.059 PRED 0.037 NEXT 0.054 :INFO : DMIXM and Projections 0.886D-01 0.543D-01 :DIRP : |BROYD|= 0.422D-03 |PRATT|= 0.607D-03 ANGLE= 146.5 DEGREES :DIRB : |BROYD|= 0.131D-02 |PRATT|= 0.169D-02 ANGLE= 139.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3071391 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5416383 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900080 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327209 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294240 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73820446 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 2.524 -2.273 -1.097 0.000 partial forces :FOR003: 3.ATOM 29.309 -28.582 -6.489 0.000 partial forces :FOR004: 4.ATOM 27.695 -11.180 -18.722 17.074 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.097 0.000 -2.273 partial forces :FCA003: 3.ATOM -6.489 0.000 -28.582 partial forces :FCA004: 4.ATOM -11.180 -18.722 17.074 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.097280859 0.000000000 -2.273136952 partial forces :FGL003: 3.ATOM -6.488896014 0.000000000 -28.581798705 partial forces :FGL004: 4.ATOM -11.180356263 -18.721845869 17.074083469 partial forces ------- LaTiO3.scf0 -------- --------- :ITE217:217. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23807E+00 :EFG001: EFG = -3.39324 *10**21 V / m**2 V20 TOT/SRF= 2.55223 0.06134 V22 TOT/SRF= -0.16815 -0.01021 V22M TOT/SRF= 1.90885 0.02457 V21 TOT/SRF= -0.04381 0.00349 V21M TOT/SRF= -0.26722 -0.01201 -1.64168 1.90885 -0.04381 -3.39324 0.00000 0.00000 1.90885 -1.30538 -0.26722 0.00000 0.42241 0.00000 -0.04381 -0.26722 2.94706 0.00000 0.00000 2.97084 MAIN DIRECTIONS OF THE EFG 1.0000 0.9222 -0.0434 -0.9183 1.0000 -0.0819 -0.0318 0.1218 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.7 :ETA001: ASYMM. ETA = 0.75103 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25887E+00 :EFG002: EFG = -10.87501 *10**21 V / m**2 V20 TOT/SRF= 1.55698 0.00569 V22 TOT/SRF= -2.59627 -0.00723 V22M TOT/SRF= -9.63233 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49519 -9.63233 0.00000 -10.87501 0.00000 0.00000 -9.63233 1.69735 0.00000 0.00000 9.07717 0.00000 0.00000 0.00000 1.79784 0.00000 0.00000 1.79784 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7662 0.0000 0.7662 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66936 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71719E+00 :EFG003: EFG = 1.40984 *10**21 V / m**2 V20 TOT/SRF= 1.22095 0.64280 V22 TOT/SRF= -0.15782 0.10621 V22M TOT/SRF= 0.15939 0.06224 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86274 0.15939 0.00000 -0.92922 0.00000 0.00000 0.15939 -0.54710 0.00000 0.00000 -0.48061 0.00000 0.00000 0.00000 1.40984 0.00000 0.00000 1.40984 MAIN DIRECTIONS OF THE EFG 1.0000 0.4171 0.0000 -0.4171 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.6 :ETA003: ASYMM. ETA = 0.31820 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71697E+00 :EFG004: EFG = -1.49805 *10**21 V / m**2 V20 TOT/SRF= 0.51203 0.15840 V22 TOT/SRF= 0.58729 0.29803 V22M TOT/SRF= -0.36439 0.05892 V21 TOT/SRF= 0.90073 0.55330 V21M TOT/SRF= 0.75734 -0.02879 0.29167 -0.36439 0.90073 1.41357 0.00000 0.00000 -0.36439 -0.88291 0.75734 0.00000 0.08447 0.00000 0.90073 0.75734 0.59124 0.00000 0.00000 -1.49805 MAIN DIRECTIONS OF THE EFG 0.7336 1.0000 0.4930 0.2134 -0.8148 1.0000 1.0000 -0.5597 -0.5750 :ANG004: ANGLE WITH OLD X-AXIS = 56.7 :ETA004: ASYMM. ETA = 0.88722 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.295636799 -3.452530742 9.699493212 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.384434981 -40.003573026 -30.631771634 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.471606464 -16.970872621 -26.281160353 32.999349803 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730231E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730231E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087695E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087695E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9145668E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9145668E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8148237E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8148237E-03 :DEN : DENSITY INTEGRAL = -29861.90507595 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92191 -0.92191 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31449 -0.31449 :VZERO:v0,v0c,v0x -1.81616 -0.92191 -0.89426 v5,v5c,v5x -1.81616 -0.92191 -0.89426 :VZERY:v0,v0c,v0x -1.23946 -0.31449 -0.92497 v5,v5c,v5x -1.23946 -0.31449 -0.92497 :VZERX:v0,v0c,v0x -1.85379 -0.95648 -0.89731 v5,v5c,v5x -1.85379 -0.95648 -0.89731 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5254 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 184 LOCAL ORBITAL :E1_0001: E( 1)= -1.7877 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 179 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6847 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 187 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 192 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6018 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 198 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 189 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4698315 -3.4695096 -3.4692132 -3.4689082 -1.7492930 :EIG00006: -1.7489621 -1.7445028 -1.7441940 -1.7344658 -1.7343079 :EIG00011: -1.7315571 -1.7297345 -1.7174250 -1.7148871 -1.7146584 :EIG00016: -1.7120644 -1.6527322 -1.6465607 -1.6450571 -1.6420079 :EIG00021: -0.7232040 -0.6788942 -0.6739559 -0.6598568 -0.6569897 :EIG00026: -0.6527234 -0.6377471 -0.6346384 -0.6218534 -0.6179314 :EIG00031: -0.6049852 -0.6032401 -0.4586963 -0.4570391 -0.4540611 :EIG00036: -0.4507498 -0.4392762 -0.4322461 -0.4302023 -0.4277728 :EIG00041: -0.4252671 -0.3980021 -0.3787564 -0.3766412 0.2629255 :EIG00046: 0.2637065 0.2750838 0.2883505 0.3222445 0.3242851 :EIG00051: 0.3266811 0.3513393 0.3530594 0.3567975 0.3612695 :EIG00056: 0.3640369 0.3748414 0.3795680 0.3854982 0.3903722 :EIG00061: 0.3952280 0.3982112 0.4059748 0.4257432 0.4462552 :EIG00066: 0.4506837 0.4536996 0.4666624 0.4716788 0.4741803 :EIG00071: 0.4911397 0.5031220 0.5074755 0.5101066 0.5156068 :EIG00076: 0.5199639 0.5319044 0.5421731 0.5468779 0.5504344 :EIG00081: 0.7720757 0.7754432 0.7810134 0.7976504 0.8556614 :EIG00086: 0.8656056 0.8794330 0.8839841 0.8908771 0.8922994 :EIG00091: 0.8953062 0.8959461 0.9011758 0.9026210 0.9046244 :EIG00096: 0.9105087 0.9123753 0.9150485 0.9173836 0.9201913 :EIG00101: 0.9204028 0.9224566 0.9236414 0.9255884 0.9259799 :EIG00106: 0.9293214 0.9316919 0.9318531 0.9336009 0.9348063 :EIG00111: 0.9353079 0.9366072 0.9378193 0.9407540 0.9415455 :EIG00116: 0.9425188 0.9440709 0.9463912 0.9487615 0.9562878 :EIG00121: 0.9573333 0.9705150 0.9787947 0.9804453 0.9877010 :EIG00126: 0.9973566 0.9980800 1.0031922 1.0155799 1.0240329 :EIG00131: 1.0615363 1.0707347 1.0829014 1.0845622 1.0888049 :EIG00136: 1.0958986 1.1121169 1.1207528 1.1396949 1.1682002 :EIG00141: 1.1740476 1.1856925 1.1870969 1.1900549 1.1984935 :EIG00146: 1.2024838 1.2133638 1.2177627 1.2202180 1.3605557 :EIG00151: 1.4330112 1.4346005 1.4929184 1.5251280 1.5647463 :EIG00156: 1.6579209 1.6631081 1.6922875 1.6977065 1.6988221 :EIG00161: 1.7074697 1.7125569 1.7271939 1.7559156 1.7776188 :EIG00166: 1.7824316 1.7873032 1.7910079 1.8018848 1.8269186 :EIG00171: 1.8410716 1.8625380 1.8735657 1.8864911 1.9159524 :EIG00176: 1.9336387 1.9500724 1.9566911 1.9665446 1.9916032 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541100 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4787 0.0375 1.9805 1.9821 1.9830 0.2423 0.2721 0.4943 0.2875 0.1825 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4382 5.7788 -1.7146 0.0502 -0.5981 0.0056 -0.5887 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: 0.0852 0.3548 0.1667 0.3694 1.4285 0.6196 0.0319 0.3994 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66480 2.00866 -1.36330 3.02810 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.692215 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2206 0.3683 0.1684 1.7425 1.7391 1.7390 0.0639 0.0805 0.0678 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6390 4.9431 -0.4499 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4498 0.2775 0.4556 0.3541 0.4338 0.1636 0.4663 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48977 -9.61727 1.69339 1.79638 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732774 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0051 0.0172 0.0041 1.3393 1.3298 1.3360 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6910 -0.6234 0.0427 -0.8103 0.0065 -1.2709 0.0018 -1.5263 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: 0.0141 0.3961 3.9624 0.4085 0.0107 0.6080 0.0023 0.5790 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55528 0.08727 -0.02129 0.57657 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729278 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0039 0.0158 0.0039 1.3360 1.3361 1.3318 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6254 0.0398 -0.8228 0.0061 -1.2966 0.0017 -1.5553 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: 0.0142 0.3918 3.9641 0.4096 0.0097 0.5922 0.0021 0.5599 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06335 -0.42763 -0.45211 0.38876 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.066687 :SUM : SUM OF EIGENVALUES = -75.067240739 :XSUM : SUM OF EIGENVALUES = -107.130196966 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24165916519 Phidc= 5.3772665963 Eimp-TrlogGimp= 2.27576182149 Tr(Sigma*G)/2-Phidc= -4.13560743111 = 8.73692643189 sum_i Sigma_oo(i)*n(i)/2= 4.40874324623 *n/2= 4.69807826565 :EORB -1.21584626563 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638314310 Ry :2S 001: 2S -38.327276302 Ry :2PP001: 2P* -31.795634728 Ry :2P 001: 2P -31.371565044 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 10.867541335 1.169872972 -10.804390399 0.000000000 :1S 002: 1S -2844.609197597 Ry :2S 002: 2S -451.594051700 Ry :2PP002: 2P* -425.808308272 Ry :2P 002: 2P -395.442978657 Ry :3S 002: 3S -95.598386551 Ry :3PP002: 3P* -84.732448789 Ry :3P 002: 3P -78.813934618 Ry :3DD002: 3D* -59.792226652 Ry :3D 002: 3D -58.526056922 Ry :4S 002: 4S -18.303520785 Ry :4PP002: 4P* -14.306673871 Ry :4P 002: 4P -13.048859587 Ry :4DD002: 4D* -6.500334109 Ry :4D 002: 4D -6.282196363 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.715804158 11.429896805 24.147290755 0.000000000 :1S 003: 1S -36.453225128 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.595497595 5.808780198 7.613093043 -15.940245222 :1S 004: 1S -36.456106486 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838162 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.605708 0.000000 8473.913326 8571.519033 :RTO002: 2 491.089047 0.000000 537553.490489 538044.579536 :RTO003: 3 14.975167 0.000000 304.060006 319.035173 :RTO004: 4 14.969017 0.000000 304.061440 319.030456 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3686065 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5410996 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6905966 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327743 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292776 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06071 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3071391 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5416383 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900080 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327209 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294240 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005692 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004201 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000418 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001950 :DIS : CHARGE DISTANCE ( 0.0005692 for atom 1 spin 1) 0.0002842 :BIG check (qbig,qrms,qtot) 0.190D-03 0.240D-03 0.284D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.552837981747814E-009 20 :PLANE: INTERSTITIAL TOTAL 55.60951 DISTAN 0.268D-02 % :CHARG: CLM CHARGE TOTAL 1.27513 DISTAN 0.185D-01 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.241D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 195 :INFO : Bounds 0.828D-01 0.200D+00 0.195D+01 0.828D-01 :DIRM : MEMORY 8/8 RESCALE 2.406 RED 1.070 PRED 0.054 NEXT 0.051 :INFO : DMIXM and Projections 0.828D-01 0.513D-01 :DIRP : |BROYD|= 0.514D-03 |PRATT|= 0.607D-03 ANGLE= 7.6 DEGREES :DIRB : |BROYD|= 0.143D-02 |PRATT|= 0.169D-02 ANGLE= 15.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3072957 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5416052 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899977 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327215 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294258 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73862851 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 2.536 -2.283 -1.105 0.000 partial forces :FOR003: 3.ATOM 29.300 -28.574 -6.484 0.000 partial forces :FOR004: 4.ATOM 27.642 -11.162 -18.668 17.059 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.105 0.000 -2.283 partial forces :FCA003: 3.ATOM -6.484 0.000 -28.574 partial forces :FCA004: 4.ATOM -11.162 -18.668 17.059 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.104897187 0.000000000 -2.282657770 partial forces :FGL003: 3.ATOM -6.484480879 0.000000000 -28.573676221 partial forces :FGL004: 4.ATOM -11.162092423 -18.668067310 17.059104581 partial forces ------- LaTiO3.scf0 -------- --------- :ITE218:218. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23807E+00 :EFG001: EFG = -3.40123 *10**21 V / m**2 V20 TOT/SRF= 2.55723 0.06145 V22 TOT/SRF= -0.16721 -0.01018 V22M TOT/SRF= 1.91394 0.02469 V21 TOT/SRF= -0.04263 0.00352 V21M TOT/SRF= -0.26948 -0.01208 -1.64362 1.91394 -0.04263 -3.40123 0.00000 0.00000 1.91394 -1.30921 -0.26948 0.00000 0.42440 0.00000 -0.04263 -0.26948 2.95284 0.00000 0.00000 2.97683 MAIN DIRECTIONS OF THE EFG 1.0000 0.9230 -0.0433 -0.9190 1.0000 -0.0822 -0.0323 0.1221 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.7 :ETA001: ASYMM. ETA = 0.75044 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25887E+00 :EFG002: EFG = -10.87532 *10**21 V / m**2 V20 TOT/SRF= 1.55746 0.00570 V22 TOT/SRF= -2.59613 -0.00722 V22M TOT/SRF= -9.63240 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49533 -9.63240 0.00000 -10.87532 0.00000 0.00000 -9.63240 1.69693 0.00000 0.00000 9.07693 0.00000 0.00000 0.00000 1.79839 0.00000 0.00000 1.79839 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7662 0.0000 0.7662 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66927 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71721E+00 :EFG003: EFG = 1.41042 *10**21 V / m**2 V20 TOT/SRF= 1.22146 0.64278 V22 TOT/SRF= -0.15650 0.10623 V22M TOT/SRF= 0.15925 0.06223 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86171 0.15925 0.00000 -0.92848 0.00000 0.00000 0.15925 -0.54871 0.00000 0.00000 -0.48193 0.00000 0.00000 0.00000 1.41042 0.00000 0.00000 1.41042 MAIN DIRECTIONS OF THE EFG 1.0000 0.4193 0.0000 -0.4193 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.7 :ETA003: ASYMM. ETA = 0.31661 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71696E+00 :EFG004: EFG = -1.49755 *10**21 V / m**2 V20 TOT/SRF= 0.51224 0.15840 V22 TOT/SRF= 0.58804 0.29807 V22M TOT/SRF= -0.36375 0.05892 V21 TOT/SRF= 0.90063 0.55331 V21M TOT/SRF= 0.75671 -0.02883 0.29229 -0.36375 0.90063 1.41379 0.00000 0.00000 -0.36375 -0.88378 0.75671 0.00000 0.08377 0.00000 0.90063 0.75671 0.59149 0.00000 0.00000 -1.49755 MAIN DIRECTIONS OF THE EFG 0.7339 1.0000 0.4923 0.2132 -0.8142 1.0000 1.0000 -0.5604 -0.5745 :ANG004: ANGLE WITH OLD X-AXIS = 56.6 :ETA004: ASYMM. ETA = 0.88813 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.146110592 -3.674233318 9.457461058 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.370298372 -40.013341975 -30.595741895 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.432902332 -16.958927183 -26.237971253 32.986546768 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730438E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730438E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087698E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087698E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9146853E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9146853E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8147496E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8147496E-03 :DEN : DENSITY INTEGRAL = -29861.90207419 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92190 -0.92190 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31451 -0.31451 :VZERO:v0,v0c,v0x -1.81616 -0.92190 -0.89426 v5,v5c,v5x -1.81616 -0.92190 -0.89426 :VZERY:v0,v0c,v0x -1.23947 -0.31451 -0.92496 v5,v5c,v5x -1.23947 -0.31451 -0.92496 :VZERX:v0,v0c,v0x -1.85380 -0.95649 -0.89731 v5,v5c,v5x -1.85380 -0.95649 -0.89731 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5255 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 186 LOCAL ORBITAL :E1_0001: E( 1)= -1.7878 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 179 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6847 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 187 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 192 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 101 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6018 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 192 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 197 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4698575 -3.4695357 -3.4692392 -3.4689342 -1.7493437 :EIG00006: -1.7490128 -1.7445536 -1.7442451 -1.7344981 -1.7343339 :EIG00011: -1.7315920 -1.7297666 -1.7174126 -1.7148810 -1.7146435 :EIG00016: -1.7120524 -1.6527315 -1.6465598 -1.6450564 -1.6420072 :EIG00021: -0.7232090 -0.6788936 -0.6739531 -0.6598540 -0.6569812 :EIG00026: -0.6527202 -0.6377529 -0.6346403 -0.6218570 -0.6179235 :EIG00031: -0.6049901 -0.6032332 -0.4586966 -0.4570371 -0.4540590 :EIG00036: -0.4507472 -0.4392762 -0.4322452 -0.4302016 -0.4277714 :EIG00041: -0.4252648 -0.3980010 -0.3787567 -0.3766417 0.2629229 :EIG00046: 0.2637006 0.2750767 0.2883597 0.3222299 0.3242860 :EIG00051: 0.3266710 0.3513370 0.3530557 0.3567907 0.3612659 :EIG00056: 0.3640365 0.3748467 0.3795664 0.3854969 0.3903714 :EIG00061: 0.3952349 0.3982125 0.4059709 0.4257532 0.4462631 :EIG00066: 0.4506942 0.4537050 0.4666665 0.4716885 0.4741818 :EIG00071: 0.4911461 0.5031250 0.5074801 0.5101008 0.5155996 :EIG00076: 0.5199576 0.5319020 0.5421720 0.5468820 0.5504333 :EIG00081: 0.7720699 0.7754293 0.7809895 0.7976278 0.8556467 :EIG00086: 0.8655971 0.8794320 0.8839703 0.8908781 0.8922854 :EIG00091: 0.8952994 0.8959388 0.9011755 0.9026106 0.9046243 :EIG00096: 0.9105081 0.9123732 0.9150489 0.9173840 0.9201911 :EIG00101: 0.9204033 0.9224569 0.9236410 0.9255862 0.9259795 :EIG00106: 0.9293193 0.9316907 0.9318534 0.9335938 0.9348057 :EIG00111: 0.9353063 0.9366045 0.9378193 0.9407523 0.9415446 :EIG00116: 0.9425181 0.9440708 0.9463906 0.9487602 0.9562814 :EIG00121: 0.9573344 0.9705163 0.9787783 0.9804261 0.9876888 :EIG00126: 0.9973511 0.9980791 1.0031865 1.0155744 1.0240342 :EIG00131: 1.0615376 1.0707363 1.0829031 1.0845572 1.0888030 :EIG00136: 1.0958971 1.1121137 1.1207533 1.1396904 1.1682005 :EIG00141: 1.1740491 1.1856693 1.1870929 1.1900267 1.1984894 :EIG00146: 1.2024819 1.2133640 1.2177614 1.2202182 1.3605552 :EIG00151: 1.4330101 1.4346011 1.4929165 1.5251286 1.5647477 :EIG00156: 1.6579234 1.6631046 1.6922855 1.6977049 1.6988231 :EIG00161: 1.7074706 1.7125555 1.7271917 1.7559109 1.7776159 :EIG00166: 1.7824307 1.7873014 1.7910095 1.8018816 1.8269148 :EIG00171: 1.8410722 1.8625387 1.8735666 1.8864887 1.9159546 :EIG00176: 1.9336411 1.9500728 1.9566935 1.9665438 1.9916010 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541046 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4787 0.0375 1.9805 1.9820 1.9829 0.2423 0.2721 0.4943 0.2875 0.1826 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4383 5.7787 -1.7146 0.0502 -0.5981 0.0056 -0.5887 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: 0.0852 0.3547 0.1667 0.3695 1.4285 0.6196 0.0319 0.3994 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66400 2.00679 -1.36224 3.02625 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.692201 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2206 0.3683 0.1684 1.7425 1.7391 1.7390 0.0639 0.0805 0.0678 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6390 4.9431 -0.4499 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4498 0.2775 0.4556 0.3541 0.4338 0.1636 0.4663 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48963 -9.61756 1.69267 1.79697 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732751 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0050 0.0172 0.0041 1.3393 1.3298 1.3360 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6910 -0.6234 0.0427 -0.8103 0.0065 -1.2709 0.0018 -1.5263 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: 0.0141 0.3961 3.9623 0.4085 0.0107 0.6080 0.0023 0.5790 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55535 0.08720 -0.02130 0.57665 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729265 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0039 0.0158 0.0039 1.3360 1.3361 1.3318 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6254 0.0398 -0.8228 0.0061 -1.2966 0.0017 -1.5553 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: 0.0142 0.3918 3.9641 0.4096 0.0097 0.5921 0.0021 0.5599 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06363 -0.42776 -0.45241 0.38878 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.066808 :SUM : SUM OF EIGENVALUES = -75.067884426 :XSUM : SUM OF EIGENVALUES = -107.131003674 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24165916519 Phidc= 5.3772665963 Eimp-TrlogGimp= 2.27576182149 Tr(Sigma*G)/2-Phidc= -4.13560743111 = 8.73692643189 sum_i Sigma_oo(i)*n(i)/2= 4.40874324623 *n/2= 4.69807826565 :EORB -1.21584626563 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638354553 Ry :2S 001: 2S -38.327315314 Ry :2PP001: 2P* -31.795674040 Ry :2P 001: 2P -31.371604333 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 10.700004944 1.345338589 -10.615091610 0.000000000 :1S 002: 1S -2844.609212120 Ry :2S 002: 2S -451.594061626 Ry :2PP002: 2P* -425.808319093 Ry :2P 002: 2P -395.442989156 Ry :3S 002: 3S -95.598389872 Ry :3PP002: 3P* -84.732452432 Ry :3P 002: 3P -78.813937962 Ry :3DD002: 3D* -59.792230795 Ry :3D 002: 3D -58.526060954 Ry :4S 002: 4S -18.303520398 Ry :4PP002: 4P* -14.306673556 Ry :4P 002: 4P -13.048859286 Ry :4DD002: 4D* -6.500333907 Ry :4D 002: 4D -6.282196164 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.704629251 11.434992381 24.132512772 0.000000000 :1S 003: 1S -36.453210201 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.592324035 5.806863864 7.605628309 -15.940804970 :1S 004: 1S -36.456112734 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838162 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.605783 0.000000 8473.913351 8571.519134 :RTO002: 2 491.088134 0.000000 537553.491696 538044.579829 :RTO003: 3 14.975270 0.000000 304.060007 319.035277 :RTO004: 4 14.968875 0.000000 304.061430 319.030305 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3686134 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5410457 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6905827 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327509 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292647 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06025 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3072957 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5416052 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899977 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327215 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294258 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005869 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004163 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000264 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002029 :DIS : CHARGE DISTANCE ( 0.0005869 for atom 1 spin 1) 0.0002871 :BIG check (qbig,qrms,qtot) 0.196D-03 0.245D-03 0.287D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.733065090399538E-009 20 :PLANE: INTERSTITIAL TOTAL 55.60972 DISTAN 0.247D-02 % :CHARG: CLM CHARGE TOTAL 1.27514 DISTAN 0.173D-01 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.247D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 196 :INFO : Bounds 0.889D-01 0.200D+00 0.203D+01 0.889D-01 :DIRM : MEMORY 8/8 RESCALE 2.471 RED 0.931 PRED 0.051 NEXT 0.049 :INFO : DMIXM and Projections 0.889D-01 0.491D-01 :DIRP : |BROYD|= 0.454D-03 |PRATT|= 0.618D-03 ANGLE= 9.0 DEGREES :DIRB : |BROYD|= 0.127D-02 |PRATT|= 0.170D-02 ANGLE= 15.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3074359 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5415690 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899985 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327225 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294255 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73853212 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 2.601 -2.329 -1.158 0.000 partial forces :FOR003: 3.ATOM 29.300 -28.578 -6.463 0.000 partial forces :FOR004: 4.ATOM 27.606 -11.152 -18.632 17.046 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.158 0.000 -2.329 partial forces :FCA003: 3.ATOM -6.463 0.000 -28.578 partial forces :FCA004: 4.ATOM -11.152 -18.632 17.046 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.157630552 0.000000000 -2.328894729 partial forces :FGL003: 3.ATOM -6.463229123 0.000000000 -28.578349594 partial forces :FGL004: 4.ATOM -11.152063319 -18.632342944 17.045741798 partial forces ------- LaTiO3.scf0 -------- --------- :ITE219:219. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23806E+00 :EFG001: EFG = -3.40776 *10**21 V / m**2 V20 TOT/SRF= 2.56170 0.06155 V22 TOT/SRF= -0.16686 -0.01016 V22M TOT/SRF= 1.91787 0.02479 V21 TOT/SRF= -0.04195 0.00354 V21M TOT/SRF= -0.27089 -0.01212 -1.64586 1.91787 -0.04195 -3.40776 0.00000 0.00000 1.91787 -1.31213 -0.27089 0.00000 0.42564 0.00000 -0.04195 -0.27089 2.95800 0.00000 0.00000 2.98212 MAIN DIRECTIONS OF THE EFG 1.0000 0.9234 -0.0432 -0.9194 1.0000 -0.0824 -0.0325 0.1223 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.7 :ETA001: ASYMM. ETA = 0.75020 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25888E+00 :EFG002: EFG = -10.87577 *10**21 V / m**2 V20 TOT/SRF= 1.55794 0.00571 V22 TOT/SRF= -2.59594 -0.00721 V22M TOT/SRF= -9.63263 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49541 -9.63263 0.00000 -10.87577 0.00000 0.00000 -9.63263 1.69646 0.00000 0.00000 9.07682 0.00000 0.00000 0.00000 1.79895 0.00000 0.00000 1.79895 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7662 0.0000 0.7662 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66918 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71722E+00 :EFG003: EFG = 1.41092 *10**21 V / m**2 V20 TOT/SRF= 1.22189 0.64278 V22 TOT/SRF= -0.15541 0.10626 V22M TOT/SRF= 0.15913 0.06222 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86087 0.15913 0.00000 -0.92789 0.00000 0.00000 0.15913 -0.55005 0.00000 0.00000 -0.48303 0.00000 0.00000 0.00000 1.41092 0.00000 0.00000 1.41092 MAIN DIRECTIONS OF THE EFG 1.0000 0.4212 0.0000 -0.4212 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.8 :ETA003: ASYMM. ETA = 0.31529 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71695E+00 :EFG004: EFG = -1.49721 *10**21 V / m**2 V20 TOT/SRF= 0.51249 0.15839 V22 TOT/SRF= 0.58875 0.29811 V22M TOT/SRF= -0.36321 0.05892 V21 TOT/SRF= 0.90064 0.55333 V21M TOT/SRF= 0.75615 -0.02885 0.29286 -0.36321 0.90064 1.41410 0.00000 0.00000 -0.36321 -0.88463 0.75615 0.00000 0.08311 0.00000 0.90064 0.75615 0.59178 0.00000 0.00000 -1.49721 MAIN DIRECTIONS OF THE EFG 0.7343 1.0000 0.4917 0.2129 -0.8137 1.0000 1.0000 -0.5610 -0.5739 :ANG004: ANGLE WITH OLD X-AXIS = 56.6 :ETA004: ASYMM. ETA = 0.88898 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.173724509 -3.806344207 9.434851041 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.364713711 -40.017973478 -30.580487013 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.426263538 -16.956219112 -26.231277453 32.984119447 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730615E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730615E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087697E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087697E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9147760E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9147760E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8146875E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8146875E-03 :DEN : DENSITY INTEGRAL = -29861.90100168 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92189 -0.92189 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31454 -0.31454 :VZERO:v0,v0c,v0x -1.81616 -0.92189 -0.89426 v5,v5c,v5x -1.81616 -0.92189 -0.89426 :VZERY:v0,v0c,v0x -1.23949 -0.31454 -0.92496 v5,v5c,v5x -1.23949 -0.31454 -0.92496 :VZERX:v0,v0c,v0x -1.85381 -0.95650 -0.89730 v5,v5c,v5x -1.85381 -0.95650 -0.89730 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5255 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 180 LOCAL ORBITAL :E1_0001: E( 1)= -1.7878 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 173 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6847 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 188 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 193 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 101 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6018 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 191 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 196 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4698927 -3.4695708 -3.4692744 -3.4689694 -1.7493997 :EIG00006: -1.7490689 -1.7446099 -1.7443016 -1.7345365 -1.7343674 :EIG00011: -1.7316322 -1.7298050 -1.7174146 -1.7148875 -1.7146440 :EIG00016: -1.7120548 -1.6527240 -1.6465526 -1.6450487 -1.6419996 :EIG00021: -0.7232145 -0.6788949 -0.6739520 -0.6598527 -0.6569749 :EIG00026: -0.6527185 -0.6377600 -0.6346441 -0.6218622 -0.6179183 :EIG00031: -0.6049973 -0.6032293 -0.4586925 -0.4570305 -0.4540521 :EIG00036: -0.4507397 -0.4392706 -0.4322396 -0.4301962 -0.4277652 :EIG00041: -0.4252580 -0.3979964 -0.3787534 -0.3766384 0.2629176 :EIG00046: 0.2636933 0.2750670 0.2883639 0.3222131 0.3242821 :EIG00051: 0.3266578 0.3513330 0.3530504 0.3567824 0.3612609 :EIG00056: 0.3640344 0.3748496 0.3795624 0.3854934 0.3903688 :EIG00061: 0.3952384 0.3982114 0.4059654 0.4257604 0.4462684 :EIG00066: 0.4507005 0.4537082 0.4666684 0.4716962 0.4741812 :EIG00071: 0.4911503 0.5031261 0.5074827 0.5100933 0.5155903 :EIG00076: 0.5199497 0.5318981 0.5421690 0.5468829 0.5504298 :EIG00081: 0.7720577 0.7754099 0.7809625 0.7976016 0.8556283 :EIG00086: 0.8655861 0.8794292 0.8839541 0.8908846 0.8922721 :EIG00091: 0.8952952 0.8959349 0.9011810 0.9026036 0.9046329 :EIG00096: 0.9105153 0.9123775 0.9150581 0.9173940 0.9201997 :EIG00101: 0.9204132 0.9224661 0.9236489 0.9255880 0.9259879 :EIG00106: 0.9293258 0.9316984 0.9318621 0.9335932 0.9348145 :EIG00111: 0.9353133 0.9366080 0.9378284 0.9407584 0.9415514 :EIG00116: 0.9425254 0.9440798 0.9463975 0.9487598 0.9562754 :EIG00121: 0.9573395 0.9705189 0.9787602 0.9804050 0.9876715 :EIG00126: 0.9973445 0.9980795 1.0031801 1.0155649 1.0240380 :EIG00131: 1.0615399 1.0707403 1.0829077 1.0845452 1.0888010 :EIG00136: 1.0958966 1.1121106 1.1207528 1.1396873 1.1682041 :EIG00141: 1.1740543 1.1856427 1.1870905 1.1899953 1.1984833 :EIG00146: 1.2024759 1.2133662 1.2177624 1.2202212 1.3605547 :EIG00151: 1.4330105 1.4346020 1.4929159 1.5251296 1.5647494 :EIG00156: 1.6579263 1.6631021 1.6922835 1.6977026 1.6988234 :EIG00161: 1.7074710 1.7125540 1.7271906 1.7559061 1.7776113 :EIG00166: 1.7824294 1.7872979 1.7910105 1.8018764 1.8269102 :EIG00171: 1.8410719 1.8625396 1.8735680 1.8864873 1.9159554 :EIG00176: 1.9336421 1.9500726 1.9566945 1.9665427 1.9915981 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541194 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4788 0.0375 1.9805 1.9820 1.9830 0.2423 0.2721 0.4943 0.2875 0.1826 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4383 5.7788 -1.7147 0.0502 -0.5982 0.0056 -0.5887 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: 0.0852 0.3546 0.1667 0.3696 1.4286 0.6196 0.0319 0.3994 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66337 2.00537 -1.36146 3.02483 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.692106 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3683 0.1684 1.7425 1.7391 1.7390 0.0639 0.0805 0.0678 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6390 4.9430 -0.4499 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4497 0.2775 0.4555 0.3541 0.4338 0.1636 0.4662 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48966 -9.61776 1.69204 1.79762 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732712 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0050 0.0172 0.0041 1.3393 1.3298 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6910 -0.6234 0.0427 -0.8103 0.0065 -1.2709 0.0018 -1.5264 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: 0.0141 0.3961 3.9623 0.4085 0.0107 0.6080 0.0023 0.5791 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55550 0.08713 -0.02147 0.57697 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729268 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0039 0.0158 0.0039 1.3360 1.3361 1.3318 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6254 0.0398 -0.8228 0.0061 -1.2966 0.0017 -1.5553 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: 0.0142 0.3917 3.9641 0.4095 0.0097 0.5922 0.0021 0.5599 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06395 -0.42785 -0.45281 0.38886 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.067021 :SUM : SUM OF EIGENVALUES = -75.068805224 :XSUM : SUM OF EIGENVALUES = -107.132357876 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24165916519 Phidc= 5.3772665963 Eimp-TrlogGimp= 2.27576182149 Tr(Sigma*G)/2-Phidc= -4.13560743111 = 8.73692643189 sum_i Sigma_oo(i)*n(i)/2= 4.40874324623 *n/2= 4.69807826565 :EORB -1.21584626563 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638417772 Ry :2S 001: 2S -38.327369770 Ry :2PP001: 2P* -31.795729674 Ry :2P 001: 2P -31.371659887 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 10.712636338 1.452748764 -10.613675062 0.000000000 :1S 002: 1S -2844.609204471 Ry :2S 002: 2S -451.594050765 Ry :2PP002: 2P* -425.808308852 Ry :2P 002: 2P -395.442978694 Ry :3S 002: 3S -95.598375064 Ry :3PP002: 3P* -84.732437808 Ry :3P 002: 3P -78.813923196 Ry :3DD002: 3D* -59.792216433 Ry :3D 002: 3D -58.526046534 Ry :4S 002: 4S -18.303506125 Ry :4PP002: 4P* -14.306659537 Ry :4P 002: 4P -13.048845538 Ry :4DD002: 4D* -6.500320791 Ry :4D 002: 4D -6.282183137 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.696089578 11.440275947 24.120557312 0.000000000 :1S 003: 1S -36.453197817 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.594938104 5.806365419 7.606116756 -15.943802294 :1S 004: 1S -36.456125955 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838161 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.606223 0.000000 8473.913471 8571.519694 :RTO002: 2 491.090976 0.000000 537553.491962 538044.582938 :RTO003: 3 14.975146 0.000000 304.060005 319.035151 :RTO004: 4 14.968842 0.000000 304.061430 319.030271 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3685894 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5411935 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6904871 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327123 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292682 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06031 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3074359 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5415690 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899985 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327225 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294255 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004113 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003560 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000386 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001896 :DIS : CHARGE DISTANCE ( 0.0004113 for atom 1 spin 1) 0.0002370 :BIG check (qbig,qrms,qtot) 0.137D-03 0.192D-03 0.237D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.110717509264935E-009 20 :PLANE: INTERSTITIAL TOTAL 55.60987 DISTAN 0.231D-02 % :CHARG: CLM CHARGE TOTAL 1.27514 DISTAN 0.158D-01 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.241D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 197 :INFO : Bounds 0.970D-01 0.200D+00 0.123D+01 0.970D-01 :DIRM : MEMORY 8/8 RESCALE 2.409 RED 0.917 PRED 0.049 NEXT 0.081 :INFO : DMIXM and Projections 0.970D-01 0.811D-01 :DIRP : |BROYD|= 0.109D-02 |PRATT|= 0.612D-03 ANGLE= 24.8 DEGREES :DIRB : |BROYD|= 0.353D-02 |PRATT|= 0.169D-02 ANGLE= 38.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3079091 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5414054 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900313 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327086 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294387 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73835442 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 2.632 -2.354 -1.179 0.000 partial forces :FOR003: 3.ATOM 29.299 -28.578 -6.460 0.000 partial forces :FOR004: 4.ATOM 27.597 -11.150 -18.625 17.040 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.179 0.000 -2.354 partial forces :FCA003: 3.ATOM -6.460 0.000 -28.578 partial forces :FCA004: 4.ATOM -11.150 -18.625 17.040 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.178824021 0.000000000 -2.353595443 partial forces :FGL003: 3.ATOM -6.459929701 0.000000000 -28.577697531 partial forces :FGL004: 4.ATOM -11.149853693 -18.625160697 17.040317153 partial forces ------- LaTiO3.scf0 -------- --------- :ITE220:220. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23803E+00 :EFG001: EFG = -3.42461 *10**21 V / m**2 V20 TOT/SRF= 2.57405 0.06181 V22 TOT/SRF= -0.16793 -0.01015 V22M TOT/SRF= 1.92742 0.02504 V21 TOT/SRF= -0.04042 0.00359 V21M TOT/SRF= -0.27336 -0.01221 -1.65406 1.92742 -0.04042 -3.42461 0.00000 0.00000 1.92742 -1.31820 -0.27336 0.00000 0.42806 0.00000 -0.04042 -0.27336 2.97226 0.00000 0.00000 2.99655 MAIN DIRECTIONS OF THE EFG 1.0000 0.9233 -0.0429 -0.9193 1.0000 -0.0825 -0.0330 0.1221 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.7 :ETA001: ASYMM. ETA = 0.75001 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25890E+00 :EFG002: EFG = -10.87592 *10**21 V / m**2 V20 TOT/SRF= 1.55847 0.00571 V22 TOT/SRF= -2.59569 -0.00718 V22M TOT/SRF= -9.63253 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49547 -9.63253 0.00000 -10.87592 0.00000 0.00000 -9.63253 1.69590 0.00000 0.00000 9.07635 0.00000 0.00000 0.00000 1.79957 0.00000 0.00000 1.79957 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7662 0.0000 0.7662 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66907 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71724E+00 :EFG003: EFG = 1.40950 *10**21 V / m**2 V20 TOT/SRF= 1.22066 0.64278 V22 TOT/SRF= -0.15445 0.10631 V22M TOT/SRF= 0.15894 0.06220 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85920 0.15894 0.00000 -0.92637 0.00000 0.00000 0.15894 -0.55031 0.00000 0.00000 -0.48313 0.00000 0.00000 0.00000 1.40950 0.00000 0.00000 1.40950 MAIN DIRECTIONS OF THE EFG 1.0000 0.4226 0.0000 -0.4226 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.9 :ETA003: ASYMM. ETA = 0.31446 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71694E+00 :EFG004: EFG = -1.49622 *10**21 V / m**2 V20 TOT/SRF= 0.51284 0.15835 V22 TOT/SRF= 0.58901 0.29821 V22M TOT/SRF= -0.36258 0.05891 V21 TOT/SRF= 0.89969 0.55338 V21M TOT/SRF= 0.75553 -0.02893 0.29292 -0.36258 0.89969 1.41344 0.00000 0.00000 -0.36258 -0.88509 0.75553 0.00000 0.08278 0.00000 0.89969 0.75553 0.59218 0.00000 0.00000 -1.49622 MAIN DIRECTIONS OF THE EFG 0.7340 1.0000 0.4909 0.2129 -0.8126 1.0000 1.0000 -0.5610 -0.5733 :ANG004: ANGLE WITH OLD X-AXIS = 56.6 :ETA004: ASYMM. ETA = 0.88935 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.124086165 -3.976586786 9.310417724 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.327822946 -39.977410218 -30.572805476 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.405567095 -16.942903489 -26.221711040 32.970068467 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730933E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730933E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087477E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087477E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9151773E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9151773E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8147337E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8147337E-03 :DEN : DENSITY INTEGRAL = -29861.89323407 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92188 -0.92188 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31461 -0.31461 :VZERO:v0,v0c,v0x -1.81616 -0.92188 -0.89428 v5,v5c,v5x -1.81616 -0.92188 -0.89428 :VZERY:v0,v0c,v0x -1.23955 -0.31461 -0.92495 v5,v5c,v5x -1.23955 -0.31461 -0.92495 :VZERX:v0,v0c,v0x -1.85385 -0.95655 -0.89730 v5,v5c,v5x -1.85385 -0.95655 -0.89730 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5257 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= -1.7879 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 175 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 189 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 191 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 101 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6018 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 190 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 192 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4700616 -3.4697398 -3.4694433 -3.4691384 -1.7496129 :EIG00006: -1.7492824 -1.7448252 -1.7445173 -1.7347067 -1.7345267 :EIG00011: -1.7318058 -1.7299763 -1.7174956 -1.7149767 -1.7147233 :EIG00016: -1.7121376 -1.6526936 -1.6465260 -1.6450180 -1.6419688 :EIG00021: -0.7232097 -0.6788892 -0.6739437 -0.6598427 -0.6569613 :EIG00026: -0.6527075 -0.6377571 -0.6346396 -0.6218615 -0.6179096 :EIG00031: -0.6049968 -0.6032220 -0.4586690 -0.4570029 -0.4540247 :EIG00036: -0.4507102 -0.4392439 -0.4322159 -0.4301722 -0.4277412 :EIG00041: -0.4252323 -0.3979714 -0.3787322 -0.3766171 0.2629097 :EIG00046: 0.2636857 0.2750515 0.2883604 0.3221756 0.3242612 :EIG00051: 0.3266259 0.3513314 0.3530470 0.3567733 0.3612620 :EIG00056: 0.3640331 0.3748542 0.3795563 0.3854953 0.3903677 :EIG00061: 0.3952465 0.3982168 0.4059632 0.4257660 0.4462778 :EIG00066: 0.4507069 0.4537178 0.4666803 0.4717084 0.4741921 :EIG00071: 0.4911635 0.5031366 0.5074934 0.5100937 0.5155878 :EIG00076: 0.5199510 0.5319035 0.5421751 0.5468925 0.5504321 :EIG00081: 0.7719865 0.7753166 0.7808538 0.7974904 0.8555399 :EIG00086: 0.8655256 0.8793984 0.8838767 0.8909016 0.8922129 :EIG00091: 0.8952670 0.8959106 0.9011940 0.9025726 0.9046605 :EIG00096: 0.9105373 0.9123869 0.9150878 0.9174263 0.9202283 :EIG00101: 0.9204456 0.9224955 0.9236731 0.9255800 0.9260135 :EIG00106: 0.9293452 0.9317217 0.9318902 0.9335869 0.9348419 :EIG00111: 0.9353345 0.9366106 0.9378579 0.9407757 0.9415714 :EIG00116: 0.9425460 0.9441077 0.9464154 0.9487409 0.9562381 :EIG00121: 0.9573520 0.9705103 0.9786850 0.9803225 0.9875864 :EIG00126: 0.9973100 0.9980756 1.0031524 1.0155066 1.0240517 :EIG00131: 1.0615492 1.0707588 1.0829244 1.0844721 1.0887873 :EIG00136: 1.0958981 1.1120980 1.1207403 1.1396701 1.1682200 :EIG00141: 1.1740757 1.1855451 1.1870908 1.1898836 1.1984532 :EIG00146: 1.2024361 1.2133783 1.2177732 1.2202369 1.3605584 :EIG00151: 1.4330167 1.4346086 1.4929210 1.5251369 1.5647579 :EIG00156: 1.6579362 1.6631068 1.6922753 1.6976939 1.6988222 :EIG00161: 1.7074693 1.7125488 1.7271905 1.7558935 1.7775999 :EIG00166: 1.7824271 1.7872847 1.7910138 1.8018559 1.8268953 :EIG00171: 1.8410676 1.8625386 1.8735688 1.8864805 1.9159544 :EIG00176: 1.9336414 1.9500719 1.9566949 1.9665424 1.9915885 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541677 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4793 0.0375 1.9805 1.9820 1.9830 0.2424 0.2722 0.4944 0.2876 0.1827 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4385 5.7788 -1.7148 0.0502 -0.5982 0.0056 -0.5887 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: 0.0852 0.3546 0.1667 0.3696 1.4291 0.6196 0.0319 0.3994 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66244 2.00262 -1.35958 3.02202 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.692040 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3683 0.1683 1.7425 1.7390 1.7390 0.0639 0.0805 0.0678 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9430 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4497 0.2775 0.4555 0.3541 0.4338 0.1636 0.4662 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48903 -9.61803 1.69102 1.79800 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732660 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0050 0.0172 0.0041 1.3393 1.3298 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6910 -0.6234 0.0427 -0.8103 0.0065 -1.2709 0.0018 -1.5264 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: 0.0141 0.3960 3.9622 0.4085 0.0107 0.6079 0.0023 0.5790 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55639 0.08692 -0.02294 0.57933 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729220 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0038 0.0158 0.0039 1.3360 1.3361 1.3318 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6254 0.0398 -0.8227 0.0061 -1.2967 0.0017 -1.5554 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: 0.0142 0.3917 3.9640 0.4095 0.0097 0.5921 0.0021 0.5599 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06495 -0.42794 -0.45432 0.38937 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.068243 :SUM : SUM OF EIGENVALUES = -75.072177220 :XSUM : SUM OF EIGENVALUES = -107.137202785 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24165916519 Phidc= 5.3772665963 Eimp-TrlogGimp= 2.27576182149 Tr(Sigma*G)/2-Phidc= -4.13560743111 = 8.73692643189 sum_i Sigma_oo(i)*n(i)/2= 4.40874324623 *n/2= 4.69807826565 :EORB -1.21584626563 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638769201 Ry :2S 001: 2S -38.327640059 Ry :2PP001: 2P* -31.796009728 Ry :2P 001: 2P -31.371939301 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 10.675921451 1.588827956 -10.557031995 0.000000000 :1S 002: 1S -2844.609155715 Ry :2S 002: 2S -451.594005527 Ry :2PP002: 2P* -425.808262992 Ry :2P 002: 2P -395.442933067 Ry :3S 002: 3S -95.598334054 Ry :3PP002: 3P* -84.732396612 Ry :3P 002: 3P -78.813882158 Ry :3DD002: 3D* -59.792174963 Ry :3D 002: 3D -58.526005128 Ry :4S 002: 4S -18.303466826 Ry :4PP002: 4P* -14.306620333 Ry :4P 002: 4P -13.048806459 Ry :4DD002: 4D* -6.500282131 Ry :4D 002: 4D -6.282144532 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.687224430 11.427517166 24.116794961 0.000000000 :1S 003: 1S -36.453172480 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.580035057 5.806824085 7.599243179 -15.929532318 :1S 004: 1S -36.456095995 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838160 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.607829 0.000000 8473.914434 8571.522263 :RTO002: 2 491.086933 0.000000 537553.490902 538044.577835 :RTO003: 3 14.975205 0.000000 304.059965 319.035171 :RTO004: 4 14.968944 0.000000 304.061366 319.030311 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3687799 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5416772 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6904215 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326598 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292197 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06157 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3079091 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5414054 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900313 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327086 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294387 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005681 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003002 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001021 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002909 :DIS : CHARGE DISTANCE ( 0.0005681 for atom 1 spin 1) 0.0003104 :BIG check (qbig,qrms,qtot) 0.189D-03 0.243D-03 0.310D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.048351555477981E-009 20 :PLANE: INTERSTITIAL TOTAL 55.61016 DISTAN 0.199D-02 % :CHARG: CLM CHARGE TOTAL 1.27514 DISTAN 0.136D-01 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.248D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 198 :INFO : Bounds 0.113D+00 0.200D+00 0.220D+01 0.113D+00 :DIRM : MEMORY 8/8 RESCALE 2.480 RED 0.859 PRED 0.081 NEXT 0.045 :INFO : DMIXM and Projections 0.113D+00 0.454D-01 :DIRP : |BROYD|= 0.145D-02 |PRATT|= 0.632D-03 ANGLE= 152.2 DEGREES :DIRB : |BROYD|= 0.433D-02 |PRATT|= 0.170D-02 ANGLE= 130.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.113 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3073191 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5415975 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899980 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327244 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294252 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73734280 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 2.694 -2.388 -1.247 0.000 partial forces :FOR003: 3.ATOM 29.271 -28.550 -6.456 0.000 partial forces :FOR004: 4.ATOM 27.590 -11.136 -18.622 17.041 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.247 0.000 -2.388 partial forces :FCA003: 3.ATOM -6.456 0.000 -28.550 partial forces :FCA004: 4.ATOM -11.136 -18.622 17.041 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.246614271 0.000000000 -2.387758830 partial forces :FGL003: 3.ATOM -6.456010515 0.000000000 -28.549893052 partial forces :FGL004: 4.ATOM -11.136079404 -18.622467861 17.040536149 partial forces ------- LaTiO3.scf0 -------- --------- :ITE221:221. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23806E+00 :EFG001: EFG = -3.40229 *10**21 V / m**2 V20 TOT/SRF= 2.55905 0.06150 V22 TOT/SRF= -0.16850 -0.01020 V22M TOT/SRF= 1.91390 0.02470 V21 TOT/SRF= -0.04337 0.00351 V21M TOT/SRF= -0.26843 -0.01206 -1.64597 1.91390 -0.04337 -3.40229 0.00000 0.00000 1.91390 -1.30897 -0.26843 0.00000 0.42348 0.00000 -0.04337 -0.26843 2.95494 0.00000 0.00000 2.97881 MAIN DIRECTIONS OF THE EFG 1.0000 0.9223 -0.0433 -0.9184 1.0000 -0.0819 -0.0320 0.1218 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.7 :ETA001: ASYMM. ETA = 0.75106 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25887E+00 :EFG002: EFG = -10.87589 *10**21 V / m**2 V20 TOT/SRF= 1.55777 0.00570 V22 TOT/SRF= -2.59592 -0.00721 V22M TOT/SRF= -9.63286 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49529 -9.63286 0.00000 -10.87589 0.00000 0.00000 -9.63286 1.69654 0.00000 0.00000 9.07713 0.00000 0.00000 0.00000 1.79875 0.00000 0.00000 1.79875 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7662 0.0000 0.7662 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66922 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71721E+00 :EFG003: EFG = 1.41054 *10**21 V / m**2 V20 TOT/SRF= 1.22156 0.64281 V22 TOT/SRF= -0.15621 0.10624 V22M TOT/SRF= 0.15921 0.06223 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86148 0.15921 0.00000 -0.92831 0.00000 0.00000 0.15921 -0.54906 0.00000 0.00000 -0.48223 0.00000 0.00000 0.00000 1.41054 0.00000 0.00000 1.41054 MAIN DIRECTIONS OF THE EFG 1.0000 0.4198 0.0000 -0.4198 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 22.8 :ETA003: ASYMM. ETA = 0.31625 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71696E+00 :EFG004: EFG = -1.49756 *10**21 V / m**2 V20 TOT/SRF= 0.51239 0.15838 V22 TOT/SRF= 0.58835 0.29808 V22M TOT/SRF= -0.36363 0.05892 V21 TOT/SRF= 0.90075 0.55332 V21M TOT/SRF= 0.75651 -0.02882 0.29252 -0.36363 0.90075 1.41404 0.00000 0.00000 -0.36363 -0.88418 0.75651 0.00000 0.08352 0.00000 0.90075 0.75651 0.59166 0.00000 0.00000 -1.49756 MAIN DIRECTIONS OF THE EFG 0.7341 1.0000 0.4921 0.2130 -0.8141 1.0000 1.0000 -0.5607 -0.5743 :ANG004: ANGLE WITH OLD X-AXIS = 56.6 :ETA004: ASYMM. ETA = 0.88846 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.468607159 -3.587392128 9.834752340 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.376912938 -39.999873920 -30.624229681 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.482539949 -16.970201867 -26.296223298 33.002762447 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730477E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1730477E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087729E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087729E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9146580E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9146580E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8147284E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8147284E-03 :DEN : DENSITY INTEGRAL = -29861.90340053 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92190 -0.92190 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31452 -0.31452 :VZERO:v0,v0c,v0x -1.81616 -0.92190 -0.89426 v5,v5c,v5x -1.81616 -0.92190 -0.89426 :VZERY:v0,v0c,v0x -1.23948 -0.31452 -0.92496 v5,v5c,v5x -1.23948 -0.31452 -0.92496 :VZERX:v0,v0c,v0x -1.85380 -0.95650 -0.89731 v5,v5c,v5x -1.85380 -0.95650 -0.89731 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5255 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 187 LOCAL ORBITAL :E1_0001: E( 1)= -1.7878 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 178 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6847 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 187 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 193 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6018 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 191 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 194 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4698754 -3.4695536 -3.4692571 -3.4689522 -1.7493689 :EIG00006: -1.7490381 -1.7445792 -1.7442706 -1.7345126 -1.7343496 :EIG00011: -1.7316054 -1.7297815 -1.7174224 -1.7148893 -1.7146547 :EIG00016: -1.7120621 -1.6527261 -1.6465549 -1.6450509 -1.6420017 :EIG00021: -0.7232113 -0.6788958 -0.6739547 -0.6598552 -0.6569817 :EIG00026: -0.6527213 -0.6377560 -0.6346429 -0.6218600 -0.6179246 :EIG00031: -0.6049938 -0.6032345 -0.4586937 -0.4570331 -0.4540551 :EIG00036: -0.4507427 -0.4392722 -0.4322420 -0.4301985 -0.4277677 :EIG00041: -0.4252608 -0.3979980 -0.3787546 -0.3766395 0.2629191 :EIG00046: 0.2636971 0.2750722 0.2883557 0.3222240 0.3242803 :EIG00051: 0.3266650 0.3513340 0.3530523 0.3567868 0.3612640 :EIG00056: 0.3640344 0.3748457 0.3795633 0.3854942 0.3903694 :EIG00061: 0.3952326 0.3982108 0.4059678 0.4257529 0.4462625 :EIG00066: 0.4506921 0.4537039 0.4666654 0.4716888 0.4741798 :EIG00071: 0.4911457 0.5031236 0.5074793 0.5100972 0.5155953 :EIG00076: 0.5199539 0.5318997 0.5421698 0.5468794 0.5504300 :EIG00081: 0.7720609 0.7754176 0.7809801 0.7976184 0.8556368 :EIG00086: 0.8655938 0.8794298 0.8839618 0.8908842 0.8922810 :EIG00091: 0.8952991 0.8959397 0.9011810 0.9026114 0.9046328 :EIG00096: 0.9105154 0.9123782 0.9150582 0.9173939 0.9201997 :EIG00101: 0.9204126 0.9224657 0.9236488 0.9255885 0.9259882 :EIG00106: 0.9293271 0.9316993 0.9318617 0.9335986 0.9348150 :EIG00111: 0.9353145 0.9366094 0.9378283 0.9407594 0.9415519 :EIG00116: 0.9425259 0.9440804 0.9463979 0.9487609 0.9562811 :EIG00121: 0.9573384 0.9705181 0.9787713 0.9804179 0.9876787 :EIG00126: 0.9973479 0.9980795 1.0031828 1.0155670 1.0240361 :EIG00131: 1.0615387 1.0707384 1.0829057 1.0845469 1.0888000 :EIG00136: 1.0958963 1.1121124 1.1207517 1.1396903 1.1682026 :EIG00141: 1.1740519 1.1856592 1.1870917 1.1900159 1.1984851 :EIG00146: 1.2024755 1.2133650 1.2177623 1.2202198 1.3605541 :EIG00151: 1.4330111 1.4346005 1.4929170 1.5251286 1.5647481 :EIG00156: 1.6579240 1.6631039 1.6922848 1.6977032 1.6988224 :EIG00161: 1.7074706 1.7125550 1.7271911 1.7559098 1.7776132 :EIG00166: 1.7824285 1.7872981 1.7910099 1.8018779 1.8269112 :EIG00171: 1.8410724 1.8625397 1.8735678 1.8864886 1.9159532 :EIG00176: 1.9336394 1.9500733 1.9566922 1.9665429 1.9915996 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541230 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4788 0.0375 1.9805 1.9821 1.9830 0.2423 0.2721 0.4943 0.2875 0.1826 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4383 5.7789 -1.7147 0.0502 -0.5981 0.0056 -0.5887 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: 0.0852 0.3546 0.1667 0.3695 1.4286 0.6196 0.0319 0.3994 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66346 2.00675 -1.36229 3.02575 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.692090 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3683 0.1684 1.7425 1.7391 1.7390 0.0639 0.0805 0.0678 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6390 4.9430 -0.4499 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4498 0.2775 0.4556 0.3541 0.4338 0.1636 0.4663 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48984 -9.61745 1.69251 1.79733 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732742 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0050 0.0172 0.0041 1.3393 1.3298 1.3360 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6910 -0.6234 0.0427 -0.8103 0.0065 -1.2709 0.0018 -1.5264 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: 0.0141 0.3961 3.9623 0.4085 0.0107 0.6080 0.0023 0.5790 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55546 0.08718 -0.02143 0.57690 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729289 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0039 0.0158 0.0039 1.3360 1.3361 1.3318 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6254 0.0398 -0.8228 0.0061 -1.2966 0.0017 -1.5553 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: 0.0142 0.3918 3.9641 0.4096 0.0097 0.5921 0.0021 0.5599 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06376 -0.42776 -0.45258 0.38882 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.066938 :SUM : SUM OF EIGENVALUES = -75.068461739 :XSUM : SUM OF EIGENVALUES = -107.131925980 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24165916519 Phidc= 5.3772665963 Eimp-TrlogGimp= 2.27576182149 Tr(Sigma*G)/2-Phidc= -4.13560743111 = 8.73692643189 sum_i Sigma_oo(i)*n(i)/2= 4.40874324623 *n/2= 4.69807826565 :EORB -1.21584626563 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638403370 Ry :2S 001: 2S -38.327348906 Ry :2PP001: 2P* -31.795709470 Ry :2P 001: 2P -31.371639641 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.022997632 1.285054725 -10.947835912 0.000000000 :1S 002: 1S -2844.609188731 Ry :2S 002: 2S -451.594037573 Ry :2PP002: 2P* -425.808295125 Ry :2P 002: 2P -395.442965159 Ry :3S 002: 3S -95.598366919 Ry :3PP002: 3P* -84.732429408 Ry :3P 002: 3P -78.813915067 Ry :3DD002: 3D* -59.792207583 Ry :3D 002: 3D -58.526037778 Ry :4S 002: 4S -18.303503782 Ry :4PP002: 4P* -14.306657354 Ry :4P 002: 4P -13.048843612 Ry :4DD002: 4D* -6.500319303 Ry :4D 002: 4D -6.282181730 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.703533480 11.435127701 24.131236080 0.000000000 :1S 003: 1S -36.453207771 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.602224685 5.806962939 7.618142795 -15.946342684 :1S 004: 1S -36.456125395 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838161 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.606001 0.000000 8473.913546 8571.519546 :RTO002: 2 491.078434 0.000000 537553.490601 538044.569035 :RTO003: 3 14.975240 0.000000 304.060005 319.035245 :RTO004: 4 14.969068 0.000000 304.061446 319.030514 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3685801 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5412300 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6904717 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327421 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292893 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06067 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3073191 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5415975 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899980 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327244 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294252 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004169 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003356 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000253 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001670 :DIS : CHARGE DISTANCE ( 0.0004169 for atom 1 spin 1) 0.0002224 :BIG check (qbig,qrms,qtot) 0.139D-03 0.185D-03 0.222D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.629839387943392E-009 20 :PLANE: INTERSTITIAL TOTAL 55.60967 DISTAN 0.245D-02 % :CHARG: CLM CHARGE TOTAL 1.27514 DISTAN 0.166D-01 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.249D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 199 :INFO : Bounds 0.921D-01 0.200D+00 0.585D+00 0.921D-01 :DIRM : MEMORY 8/8 RESCALE 2.495 RED 1.226 PRED 0.045 NEXT 0.171 :INFO : DMIXM and Projections 0.921D-01 0.171D+00 :DIRP : |BROYD|= 0.634D-02 |PRATT|= 0.639D-03 ANGLE= 11.9 DEGREES :DIRB : |BROYD|= 0.174D-01 |PRATT|= 0.170D-02 ANGLE= 18.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.092 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3094853 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5411080 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899254 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327059 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294447 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73841616 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 2.557 -2.302 -1.113 0.000 partial forces :FOR003: 3.ATOM 29.293 -28.565 -6.493 0.000 partial forces :FOR004: 4.ATOM 27.648 -11.163 -18.678 17.056 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.113 0.000 -2.302 partial forces :FCA003: 3.ATOM -6.493 0.000 -28.565 partial forces :FCA004: 4.ATOM -11.163 -18.678 17.056 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.113083572 0.000000000 -2.302337403 partial forces :FGL003: 3.ATOM -6.492993601 0.000000000 -28.564746219 partial forces :FGL004: 4.ATOM -11.163238928 -18.678080503 17.056419763 partial forces ------- LaTiO3.scf0 -------- --------- :ITE222:222. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23798E+00 :EFG001: EFG = -3.49223 *10**21 V / m**2 V20 TOT/SRF= 2.61986 0.06282 V22 TOT/SRF= -0.16319 -0.00992 V22M TOT/SRF= 1.96838 0.02607 V21 TOT/SRF= -0.03289 0.00381 V21M TOT/SRF= -0.28877 -0.01268 -1.67577 1.96838 -0.03289 -3.49223 0.00000 0.00000 1.96838 -1.34938 -0.28877 0.00000 0.44130 0.00000 -0.03289 -0.28877 3.02515 0.00000 0.00000 3.05093 MAIN DIRECTIONS OF THE EFG 1.0000 0.9278 -0.0421 -0.9234 1.0000 -0.0845 -0.0359 0.1236 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.9 :ETA001: ASYMM. ETA = 0.74727 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25894E+00 :EFG002: EFG = -10.88162 *10**21 V / m**2 V20 TOT/SRF= 1.56454 0.00579 V22 TOT/SRF= -2.59309 -0.00710 V22M TOT/SRF= -9.63550 -0.03060 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49638 -9.63550 0.00000 -10.88162 0.00000 0.00000 -9.63550 1.68980 0.00000 0.00000 9.07504 0.00000 0.00000 0.00000 1.80658 0.00000 0.00000 1.80658 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7665 0.0000 0.7665 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66796 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71739E+00 :EFG003: EFG = 1.41361 *10**21 V / m**2 V20 TOT/SRF= 1.22423 0.64269 V22 TOT/SRF= -0.14323 0.10655 V22M TOT/SRF= 0.15778 0.06214 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85004 0.15778 0.00000 -0.91990 0.00000 0.00000 0.15778 -0.56358 0.00000 0.00000 -0.49371 0.00000 0.00000 0.00000 1.41361 0.00000 0.00000 1.41361 MAIN DIRECTIONS OF THE EFG 1.0000 0.4428 0.0000 -0.4428 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.9 :ETA003: ASYMM. ETA = 0.30149 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71689E+00 :EFG004: EFG = -1.49225 *10**21 V / m**2 V20 TOT/SRF= 0.51527 0.15829 V22 TOT/SRF= 0.59648 0.29859 V22M TOT/SRF= -0.35695 0.05893 V21 TOT/SRF= 0.89896 0.55348 V21M TOT/SRF= 0.74955 -0.02920 0.29899 -0.35695 0.89896 1.41586 0.00000 0.00000 -0.35695 -0.89397 0.74955 0.00000 0.07639 0.00000 0.89896 0.74955 0.59498 0.00000 0.00000 -1.49225 MAIN DIRECTIONS OF THE EFG 0.7376 1.0000 0.4841 0.2105 -0.8065 1.0000 1.0000 -0.5678 -0.5676 :ANG004: ANGLE WITH OLD X-AXIS = 56.4 :ETA004: ASYMM. ETA = 0.89761 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.835322054 -5.150769525 9.532773852 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.248765866 -39.947193325 -30.482129462 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.320590543 -16.896556556 -26.156140022 32.928993955 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1732819E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1732819E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087769E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087769E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9161621E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9161621E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8140502E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8140502E-03 :DEN : DENSITY INTEGRAL = -29861.87718687 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92182 -0.92182 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31481 -0.31481 :VZERO:v0,v0c,v0x -1.81613 -0.92182 -0.89431 v5,v5c,v5x -1.81613 -0.92182 -0.89431 :VZERY:v0,v0c,v0x -1.23972 -0.31481 -0.92491 v5,v5c,v5x -1.23972 -0.31481 -0.92491 :VZERX:v0,v0c,v0x -1.85394 -0.95669 -0.89726 v5,v5c,v5x -1.85394 -0.95669 -0.89726 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5259 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 185 LOCAL ORBITAL :E1_0001: E( 1)= -1.7882 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 178 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 190 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 197 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6016 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 193 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6034 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 189 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4703332 -3.4700115 -3.4697149 -3.4694101 -1.7501078 :EIG00006: -1.7497776 -1.7453226 -1.7450165 -1.7350202 -1.7347903 :EIG00011: -1.7321389 -1.7302892 -1.7174258 -1.7149554 -1.7146353 :EIG00016: -1.7120708 -1.6526671 -1.6464999 -1.6449914 -1.6419420 :EIG00021: -0.7232592 -0.6788931 -0.6739270 -0.6598251 -0.6568943 :EIG00026: -0.6526853 -0.6378171 -0.6346648 -0.6219034 -0.6178475 :EIG00031: -0.6050521 -0.6031696 -0.4586603 -0.4569711 -0.4539928 :EIG00036: -0.4506724 -0.4392284 -0.4321963 -0.4301547 -0.4277156 :EIG00041: -0.4251973 -0.3979515 -0.3787267 -0.3766126 0.2628748 :EIG00046: 0.2636259 0.2749788 0.2884239 0.3220340 0.3242482 :EIG00051: 0.3265242 0.3513012 0.3530056 0.3567037 0.3612244 :EIG00056: 0.3640236 0.3748940 0.3795337 0.3854745 0.3903543 :EIG00061: 0.3952953 0.3982204 0.4059209 0.4258473 0.4463403 :EIG00066: 0.4507858 0.4537579 0.4667081 0.4717893 0.4741967 :EIG00071: 0.4912134 0.5031558 0.5075270 0.5100331 0.5155121 :EIG00076: 0.5198849 0.5318753 0.5421568 0.5469158 0.5504108 :EIG00081: 0.7719072 0.7751692 0.7806275 0.7972769 0.8553909 :EIG00086: 0.8654442 0.8793843 0.8837408 0.8909359 0.8920830 :EIG00091: 0.8952143 0.8958587 0.9012151 0.9024951 0.9046953 :EIG00096: 0.9105632 0.9123929 0.9151289 0.9174701 0.9202620 :EIG00101: 0.9204875 0.9225338 0.9237022 0.9255764 0.9260462 :EIG00106: 0.9293604 0.9317448 0.9319267 0.9335503 0.9348748 :EIG00111: 0.9353563 0.9366119 0.9378948 0.9407911 0.9415951 :EIG00116: 0.9425734 0.9441467 0.9464411 0.9487369 0.9561843 :EIG00121: 0.9573788 0.9705303 0.9785109 0.9801535 0.9874564 :EIG00126: 0.9972558 0.9980756 1.0030973 1.0154427 1.0240722 :EIG00131: 1.0615657 1.0707820 1.0829504 1.0844017 1.0887650 :EIG00136: 1.0958864 1.1120693 1.1207412 1.1396352 1.1682320 :EIG00141: 1.1741003 1.1853097 1.1870624 1.1896123 1.1984078 :EIG00146: 1.2024041 1.2133849 1.2177674 1.2202460 1.3605516 :EIG00151: 1.4330153 1.4346126 1.4929106 1.5251441 1.5647725 :EIG00156: 1.6579607 1.6630767 1.6922598 1.6976776 1.6988308 :EIG00161: 1.7074794 1.7125387 1.7271750 1.7558553 1.7775685 :EIG00166: 1.7824153 1.7872616 1.7910314 1.8018203 1.8268549 :EIG00171: 1.8410745 1.8625519 1.8735850 1.8864652 1.9159691 :EIG00176: 1.9336573 1.9500813 1.9567116 1.9665357 1.9915675 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542376 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0713 5.9456 1.4799 0.0375 1.9805 1.9821 1.9830 0.2426 0.2722 0.4945 0.2878 0.1828 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4387 5.7789 -1.7151 0.0502 -0.5982 0.0056 -0.5888 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: 0.0853 0.3547 0.1667 0.3697 1.4297 0.6194 0.0319 0.3994 QXX QXY QYY QZZ UP TO R :VZZ001: -1.65543 1.98677 -1.35047 3.00590 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.692026 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3683 0.1683 1.7425 1.7391 1.7390 0.0639 0.0805 0.0678 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9430 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4498 0.2775 0.4556 0.3541 0.4339 0.1635 0.4661 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48906 -9.61931 1.68459 1.80447 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732343 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0047 0.0172 0.0041 1.3392 1.3297 1.3358 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6909 -0.6232 0.0427 -0.8103 0.0065 -1.2709 0.0018 -1.5264 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: 0.0141 0.3961 3.9620 0.4085 0.0107 0.6078 0.0023 0.5789 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55729 0.08631 -0.02342 0.58071 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729264 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0039 0.0158 0.0039 1.3359 1.3361 1.3318 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6254 0.0398 -0.8227 0.0061 -1.2967 0.0017 -1.5556 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: 0.0142 0.3918 3.9641 0.4095 0.0097 0.5921 0.0021 0.5597 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06765 -0.42903 -0.45741 0.38976 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.069647 :SUM : SUM OF EIGENVALUES = -75.079346872 :XSUM : SUM OF EIGENVALUES = -107.146880498 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24165916519 Phidc= 5.3772665963 Eimp-TrlogGimp= 2.27576182149 Tr(Sigma*G)/2-Phidc= -4.13560743111 = 8.73692643189 sum_i Sigma_oo(i)*n(i)/2= 4.40874324623 *n/2= 4.69807826565 :EORB -1.21584626563 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.639254549 Ry :2S 001: 2S -38.328072226 Ry :2PP001: 2P* -31.796449718 Ry :2P 001: 2P -31.372378745 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.234706152 2.546246530 -10.942360392 0.000000000 :1S 002: 1S -2844.609161041 Ry :2S 002: 2S -451.593972723 Ry :2PP002: 2P* -425.808237365 Ry :2P 002: 2P -395.442904871 Ry :3S 002: 3S -95.598257384 Ry :3PP002: 3P* -84.732322004 Ry :3P 002: 3P -78.813805959 Ry :3DD002: 3D* -59.792103115 Ry :3D 002: 3D -58.525932634 Ry :4S 002: 4S -18.303393668 Ry :4PP002: 4P* -14.306549688 Ry :4P 002: 4P -13.048738458 Ry :4DD002: 4D* -6.500219872 Ry :4D 002: 4D -6.282083105 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.595829120 11.451052643 24.004406261 0.000000000 :1S 003: 1S -36.453048348 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.593224921 5.788887155 7.597239452 -15.952390140 :1S 004: 1S -36.456204732 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838155 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.610055 0.000000 8473.915213 8571.525268 :RTO002: 2 491.090656 0.000000 537553.494622 538044.585278 :RTO003: 3 14.974785 0.000000 304.059965 319.034750 :RTO004: 4 14.969019 0.000000 304.061372 319.030391 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3685981 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5423756 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6904080 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7323435 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292635 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06321 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3094853 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5411080 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899254 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327059 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294447 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015739 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003956 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004296 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002237 :DIS : CHARGE DISTANCE ( 0.0015739 for atom 1 spin 1) 0.0005693 :BIG check (qbig,qrms,qtot) 0.525D-03 0.540D-03 0.569D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 7.994948430860433E-010 20 :PLANE: INTERSTITIAL TOTAL 55.61247 DISTAN 0.102D-02 % :CHARG: CLM CHARGE TOTAL 1.27515 DISTAN 0.117D-01 % :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.255D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 200 :INFO : Bounds 0.138D+00 0.200D+00 0.273D+00 0.138D+00 :DIRM : MEMORY 8/8 RESCALE 2.545 RED 0.667 PRED 0.171 NEXT 0.366 :INFO : DMIXM and Projections 0.138D+00 0.366D+00 :DIRP : |BROYD|= 0.111D-02 |PRATT|= 0.406D-03 ANGLE= 38.5 DEGREES :DIRB : |BROYD|= 0.384D-02 |PRATT|= 0.170D-02 ANGLE= 36.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.138 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3082373 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5414100 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899644 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326909 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294376 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73619949 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 2.961 -2.605 -1.410 0.000 partial forces :FOR003: 3.ATOM 29.223 -28.496 -6.478 0.000 partial forces :FOR004: 4.ATOM 27.496 -11.108 -18.559 16.977 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.410 0.000 -2.605 partial forces :FCA003: 3.ATOM -6.478 0.000 -28.496 partial forces :FCA004: 4.ATOM -11.108 -18.559 16.977 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.409586540 0.000000000 -2.604522995 partial forces :FGL003: 3.ATOM -6.477723201 0.000000000 -28.496140682 partial forces :FGL004: 4.ATOM -11.107669401 -18.558900570 16.976603815 partial forces ------- LaTiO3.scf0 -------- --------- :ITE223:223. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23801E+00 :EFG001: EFG = -3.48111 *10**21 V / m**2 V20 TOT/SRF= 2.60908 0.06262 V22 TOT/SRF= -0.15662 -0.00980 V22M TOT/SRF= 1.96385 0.02596 V21 TOT/SRF= -0.03192 0.00383 V21M TOT/SRF= -0.29123 -0.01271 -1.66297 1.96385 -0.03192 -3.48111 0.00000 0.00000 1.96385 -1.34973 -0.29123 0.00000 0.44220 0.00000 -0.03192 -0.29123 3.01270 0.00000 0.00000 3.03891 MAIN DIRECTIONS OF THE EFG 1.0000 0.9310 -0.0424 -0.9264 1.0000 -0.0853 -0.0366 0.1249 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 43.0 :ETA001: ASYMM. ETA = 0.74594 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25890E+00 :EFG002: EFG = -10.88310 *10**21 V / m**2 V20 TOT/SRF= 1.56531 0.00579 V22 TOT/SRF= -2.59226 -0.00713 V22M TOT/SRF= -9.63680 -0.03060 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49600 -9.63680 0.00000 -10.88310 0.00000 0.00000 -9.63680 1.68853 0.00000 0.00000 9.07563 0.00000 0.00000 0.00000 1.80747 0.00000 0.00000 1.80747 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7666 0.0000 0.7666 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66784 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71736E+00 :EFG003: EFG = 1.41423 *10**21 V / m**2 V20 TOT/SRF= 1.22476 0.64260 V22 TOT/SRF= -0.14361 0.10650 V22M TOT/SRF= 0.15806 0.06217 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85072 0.15806 0.00000 -0.92067 0.00000 0.00000 0.15806 -0.56351 0.00000 0.00000 -0.49355 0.00000 0.00000 0.00000 1.41423 0.00000 0.00000 1.41423 MAIN DIRECTIONS OF THE EFG 1.0000 0.4426 0.0000 -0.4426 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.9 :ETA003: ASYMM. ETA = 0.30202 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71687E+00 :EFG004: EFG = -1.49254 *10**21 V / m**2 V20 TOT/SRF= 0.51499 0.15836 V22 TOT/SRF= 0.59713 0.29851 V22M TOT/SRF= -0.35706 0.05894 V21 TOT/SRF= 0.89902 0.55340 V21M TOT/SRF= 0.74946 -0.02915 0.29980 -0.35706 0.89902 1.41594 0.00000 0.00000 -0.35706 -0.89446 0.74946 0.00000 0.07661 0.00000 0.89902 0.74946 0.59466 0.00000 0.00000 -1.49254 MAIN DIRECTIONS OF THE EFG 0.7382 1.0000 0.4839 0.2103 -0.8065 1.0000 1.0000 -0.5686 -0.5675 :ANG004: ANGLE WITH OLD X-AXIS = 56.4 :ETA004: ASYMM. ETA = 0.89734 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.957343853 -4.464685815 10.006496135 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.320022516 -40.031529742 -30.489035611 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.423854541 -16.947649078 -26.256788660 32.964902569 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1732654E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1732654E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087997E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087997E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9160287E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9160287E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8138495E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8138495E-03 :DEN : DENSITY INTEGRAL = -29861.89870711 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92179 -0.92179 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31475 -0.31475 :VZERO:v0,v0c,v0x -1.81608 -0.92179 -0.89429 v5,v5c,v5x -1.81608 -0.92179 -0.89429 :VZERY:v0,v0c,v0x -1.23964 -0.31475 -0.92489 v5,v5c,v5x -1.23964 -0.31475 -0.92489 :VZERX:v0,v0c,v0x -1.85385 -0.95660 -0.89725 v5,v5c,v5x -1.85385 -0.95660 -0.89725 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5257 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 179 LOCAL ORBITAL :E1_0001: E( 1)= -1.7880 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 171 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 185 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 190 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 104 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6017 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 194 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6034 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 195 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4700749 -3.4697532 -3.4694565 -3.4691517 -1.7498310 :EIG00006: -1.7494999 -1.7450418 -1.7447357 -1.7347830 -1.7345508 :EIG00011: -1.7319059 -1.7300484 -1.7172334 -1.7147694 -1.7144347 :EIG00016: -1.7118760 -1.6526874 -1.6465128 -1.6450118 -1.6419622 :EIG00021: -0.7232905 -0.6789257 -0.6739584 -0.6598573 -0.6569304 :EIG00026: -0.6527195 -0.6378501 -0.6346993 -0.6219325 -0.6178807 :EIG00031: -0.6050840 -0.6032034 -0.4586869 -0.4569976 -0.4540186 :EIG00036: -0.4506992 -0.4392532 -0.4322198 -0.4301788 -0.4277385 :EIG00041: -0.4252230 -0.3979807 -0.3787524 -0.3766385 0.2628622 :EIG00046: 0.2636089 0.2749772 0.2884232 0.3220522 0.3242672 :EIG00051: 0.3265424 0.3512797 0.3529845 0.3566882 0.3611966 :EIG00056: 0.3640067 0.3748741 0.3795230 0.3854534 0.3903317 :EIG00061: 0.3952709 0.3981918 0.4058970 0.4258241 0.4463092 :EIG00066: 0.4507629 0.4537214 0.4666672 0.4717504 0.4741577 :EIG00071: 0.4911719 0.5031163 0.5074878 0.5100006 0.5154821 :EIG00076: 0.5198511 0.5318373 0.5421178 0.5468792 0.5503767 :EIG00081: 0.7720267 0.7753085 0.7807649 0.7974245 0.8555219 :EIG00086: 0.8655428 0.8794449 0.8838667 0.8909352 0.8921775 :EIG00091: 0.8952799 0.8959180 0.9012245 0.9025459 0.9046895 :EIG00096: 0.9105617 0.9124124 0.9151227 0.9174632 0.9202540 :EIG00101: 0.9204786 0.9225287 0.9237033 0.9256263 0.9260473 :EIG00106: 0.9293667 0.9317480 0.9319213 0.9335823 0.9348742 :EIG00111: 0.9353615 0.9366451 0.9378906 0.9407982 0.9415994 :EIG00116: 0.9425802 0.9441449 0.9464520 0.9487983 0.9562554 :EIG00121: 0.9573821 0.9705678 0.9786180 0.9802540 0.9875903 :EIG00126: 0.9973102 0.9980931 1.0031375 1.0155467 1.0240542 :EIG00131: 1.0615436 1.0707537 1.0829278 1.0845317 1.0887957 :EIG00136: 1.0958845 1.1120857 1.1207727 1.1396593 1.1682114 :EIG00141: 1.1740743 1.1854318 1.1870541 1.1897429 1.1984574 :EIG00146: 1.2024765 1.2133708 1.2177511 1.2202257 1.3605318 :EIG00151: 1.4329920 1.4345896 1.4928898 1.5251217 1.5647502 :EIG00156: 1.6579359 1.6630503 1.6922549 1.6976780 1.6988212 :EIG00161: 1.7074700 1.7125334 1.7271619 1.7558518 1.7775652 :EIG00166: 1.7824077 1.7872704 1.7910152 1.8018378 1.8268661 :EIG00171: 1.8410759 1.8625458 1.8735771 1.8864645 1.9159663 :EIG00176: 1.9336528 1.9500700 1.9567045 1.9665198 1.9915675 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541490 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4791 0.0375 1.9805 1.9820 1.9830 0.2421 0.2719 0.4954 0.2876 0.1821 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4385 5.7788 -1.7148 0.0502 -0.5983 0.0056 -0.5888 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: 0.0852 0.3594 0.1667 0.3691 1.4289 0.6194 0.0319 0.3989 QXX QXY QYY QZZ UP TO R :VZZ001: -1.67015 2.00314 -1.36016 3.03031 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.692079 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3683 0.1684 1.7425 1.7391 1.7390 0.0639 0.0805 0.0678 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9430 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4498 0.2775 0.4554 0.3540 0.4337 0.1636 0.4661 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48989 -9.61889 1.68470 1.80519 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732527 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0049 0.0172 0.0041 1.3393 1.3297 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6909 -0.6233 0.0427 -0.8103 0.0065 -1.2708 0.0018 -1.5263 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: 0.0141 0.3967 3.9621 0.4082 0.0107 0.6077 0.0023 0.5787 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55707 0.08665 -0.01973 0.57680 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729452 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3360 1.3361 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6255 0.0398 -0.8227 0.0061 -1.2967 0.0017 -1.5555 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: 0.0142 0.3935 3.9642 0.4096 0.0097 0.5919 0.0021 0.5596 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06629 -0.42961 -0.45534 0.38905 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.068326 :SUM : SUM OF EIGENVALUES = -75.075539969 :XSUM : SUM OF EIGENVALUES = -107.137851087 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24027998764 Phidc= 5.38521374768 Eimp-TrlogGimp= 2.25218434004 Tr(Sigma*G)/2-Phidc= -4.14493376004 = 8.73559264741 sum_i Sigma_oo(i)*n(i)/2= 4.40548312984 *n/2= 4.7043033619 :EORB -1.21858815601 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638736007 Ry :2S 001: 2S -38.327663712 Ry :2PP001: 2P* -31.796027895 Ry :2P 001: 2P -31.371957796 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.480503600 1.952505593 -11.313252619 0.000000000 :1S 002: 1S -2844.609163040 Ry :2S 002: 2S -451.593968045 Ry :2PP002: 2P* -425.808233990 Ry :2P 002: 2P -395.442901027 Ry :3S 002: 3S -95.598245086 Ry :3PP002: 3P* -84.732310001 Ry :3P 002: 3P -78.813793815 Ry :3DD002: 3D* -59.792091554 Ry :3D 002: 3D -58.525920987 Ry :4S 002: 4S -18.303389201 Ry :4PP002: 4P* -14.306545986 Ry :4P 002: 4P -13.048735662 Ry :4DD002: 4D* -6.500219119 Ry :4D 002: 4D -6.282082664 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.587042231 11.473212448 23.984082444 0.000000000 :1S 003: 1S -36.453144521 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.623568438 5.787157533 7.619043694 -15.977993686 :1S 004: 1S -36.456284962 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838152 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.607775 0.000000 8473.913907 8571.521682 :RTO002: 2 491.089092 0.000000 537553.494459 538044.583551 :RTO003: 3 14.974999 0.000000 304.060061 319.035060 :RTO004: 4 14.969268 0.000000 304.061471 319.030739 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3683042 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5414902 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6904610 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7325268 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294518 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06183 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3082373 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5414100 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899644 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326909 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294376 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002808 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004064 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001530 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001357 :DIS : CHARGE DISTANCE ( 0.0004064 for atom 2 spin 1) 0.0002223 :BIG check (qbig,qrms,qtot) 0.135D-03 0.174D-03 0.222D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.925840993764485E-010 20 :PLANE: INTERSTITIAL TOTAL 55.61060 DISTAN 0.875D-03 % :CHARG: CLM CHARGE TOTAL 1.27515 DISTAN 0.644D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.256D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 201 :INFO : Bounds 0.240D+00 0.200D+00 0.171D+00 0.171D+00 :DIRM : MEMORY 8/8 RESCALE 2.560 RED 0.574 PRED 0.366 NEXT 0.584 :INFO : DMIXM and Projections 0.171D+00 0.584D+00 :DIRP : |BROYD|= 0.975D-03 |PRATT|= 0.436D-03 ANGLE= 34.7 DEGREES :DIRB : |BROYD|= 0.251D-02 |PRATT|= 0.121D-02 ANGLE= 41.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.171 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3086551 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413503 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899547 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326696 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294309 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74008569 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 2.832 -2.512 -1.307 0.000 partial forces :FOR003: 3.ATOM 29.290 -28.558 -6.505 0.000 partial forces :FOR004: 4.ATOM 27.577 -11.160 -18.638 16.987 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.307 0.000 -2.512 partial forces :FCA003: 3.ATOM -6.505 0.000 -28.558 partial forces :FCA004: 4.ATOM -11.160 -18.638 16.987 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.306756484 0.000000000 -2.512180222 partial forces :FGL003: 3.ATOM -6.504953167 0.000000000 -28.558317294 partial forces :FGL004: 4.ATOM -11.160491545 -18.637744966 16.986908883 partial forces ------- LaTiO3.scf0 -------- --------- :ITE224:224. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23800E+00 :EFG001: EFG = -3.49499 *10**21 V / m**2 V20 TOT/SRF= 2.61828 0.06283 V22 TOT/SRF= -0.15612 -0.00979 V22M TOT/SRF= 1.97231 0.02617 V21 TOT/SRF= -0.03033 0.00386 V21M TOT/SRF= -0.29452 -0.01279 -1.66778 1.97231 -0.03033 -3.49499 0.00000 0.00000 1.97231 -1.35555 -0.29452 0.00000 0.44512 0.00000 -0.03033 -0.29452 3.02333 0.00000 0.00000 3.04988 MAIN DIRECTIONS OF THE EFG 1.0000 0.9317 -0.0423 -0.9270 1.0000 -0.0858 -0.0372 0.1252 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 43.0 :ETA001: ASYMM. ETA = 0.74528 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25892E+00 :EFG002: EFG = -10.88335 *10**21 V / m**2 V20 TOT/SRF= 1.56600 0.00580 V22 TOT/SRF= -2.59162 -0.00712 V22M TOT/SRF= -9.63682 -0.03060 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49575 -9.63682 0.00000 -10.88335 0.00000 0.00000 -9.63682 1.68749 0.00000 0.00000 9.07509 0.00000 0.00000 0.00000 1.80826 0.00000 0.00000 1.80826 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7666 0.0000 0.7666 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66770 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71738E+00 :EFG003: EFG = 1.41544 *10**21 V / m**2 V20 TOT/SRF= 1.22581 0.64257 V22 TOT/SRF= -0.14165 0.10654 V22M TOT/SRF= 0.15768 0.06215 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84937 0.15768 0.00000 -0.91969 0.00000 0.00000 0.15768 -0.56607 0.00000 0.00000 -0.49576 0.00000 0.00000 0.00000 1.41544 0.00000 0.00000 1.41544 MAIN DIRECTIONS OF THE EFG 1.0000 0.4459 0.0000 -0.4459 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 24.0 :ETA003: ASYMM. ETA = 0.29950 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71686E+00 :EFG004: EFG = -1.49220 *10**21 V / m**2 V20 TOT/SRF= 0.51512 0.15836 V22 TOT/SRF= 0.59821 0.29857 V22M TOT/SRF= -0.35639 0.05894 V21 TOT/SRF= 0.89941 0.55343 V21M TOT/SRF= 0.74862 -0.02920 0.30080 -0.35639 0.89941 1.41660 0.00000 0.00000 -0.35639 -0.89561 0.74862 0.00000 0.07560 0.00000 0.89941 0.74862 0.59481 0.00000 0.00000 -1.49220 MAIN DIRECTIONS OF THE EFG 0.7390 1.0000 0.4831 0.2099 -0.8062 1.0000 1.0000 -0.5698 -0.5669 :ANG004: ANGLE WITH OLD X-AXIS = 56.4 :ETA004: ASYMM. ETA = 0.89867 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.654774506 -4.375334380 9.714971376 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.289010523 -40.029556794 -30.440419876 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.376810680 -16.932006899 -26.205191654 32.949203636 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733068E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733068E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087973E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087973E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9161857E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9161857E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8137393E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8137393E-03 :DEN : DENSITY INTEGRAL = -29861.89635196 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92178 -0.92178 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31478 -0.31478 :VZERO:v0,v0c,v0x -1.81607 -0.92178 -0.89430 v5,v5c,v5x -1.81607 -0.92178 -0.89430 :VZERY:v0,v0c,v0x -1.23967 -0.31478 -0.92489 v5,v5c,v5x -1.23967 -0.31478 -0.92489 :VZERX:v0,v0c,v0x -1.85388 -0.95664 -0.89724 v5,v5c,v5x -1.85388 -0.95664 -0.89724 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5257 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= -1.7880 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 180 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 185 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 193 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 101 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6017 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 197 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6034 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 193 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4701099 -3.4697882 -3.4694915 -3.4691867 -1.7499138 :EIG00006: -1.7495828 -1.7451251 -1.7448192 -1.7348276 -1.7345881 :EIG00011: -1.7319523 -1.7300928 -1.7171999 -1.7147430 -1.7143994 :EIG00016: -1.7118426 -1.6526764 -1.6465016 -1.6450007 -1.6419510 :EIG00021: -0.7232934 -0.6789260 -0.6739563 -0.6598540 -0.6569240 :EIG00026: -0.6527158 -0.6378551 -0.6347020 -0.6219373 -0.6178763 :EIG00031: -0.6050888 -0.6032002 -0.4586787 -0.4569863 -0.4540071 :EIG00036: -0.4506868 -0.4392436 -0.4322107 -0.4301698 -0.4277291 :EIG00041: -0.4252127 -0.3979719 -0.3787458 -0.3766320 0.2628584 :EIG00046: 0.2636036 0.2749689 0.2884293 0.3220331 0.3242629 :EIG00051: 0.3265288 0.3512774 0.3529808 0.3566809 0.3611950 :EIG00056: 0.3640066 0.3748802 0.3795213 0.3854556 0.3903297 :EIG00061: 0.3952777 0.3981947 0.4058921 0.4258313 0.4463159 :EIG00066: 0.4507694 0.4537249 0.4666714 0.4717553 0.4741603 :EIG00071: 0.4911770 0.5031187 0.5074906 0.5099946 0.5154740 :EIG00076: 0.5198454 0.5318341 0.5421150 0.5468813 0.5503730 :EIG00081: 0.7720228 0.7752905 0.7807334 0.7973946 0.8554999 :EIG00086: 0.8655380 0.8794494 0.8838485 0.8909448 0.8921606 :EIG00091: 0.8952756 0.8959144 0.9012322 0.9025376 0.9046984 :EIG00096: 0.9105694 0.9124167 0.9151322 0.9174732 0.9202624 :EIG00101: 0.9204884 0.9225380 0.9237114 0.9256295 0.9260556 :EIG00106: 0.9293718 0.9317547 0.9319306 0.9335802 0.9348824 :EIG00111: 0.9353679 0.9366489 0.9378995 0.9408037 0.9416063 :EIG00116: 0.9425881 0.9441537 0.9464593 0.9488049 0.9562546 :EIG00121: 0.9573909 0.9705755 0.9785946 0.9802318 0.9875750 :EIG00126: 0.9973082 0.9980987 1.0031336 1.0155398 1.0240620 :EIG00131: 1.0615496 1.0707614 1.0829363 1.0845255 1.0887990 :EIG00136: 1.0958873 1.1120870 1.1207809 1.1396587 1.1682193 :EIG00141: 1.1740844 1.1854002 1.1870557 1.1897055 1.1984556 :EIG00146: 1.2024756 1.2133785 1.2177567 1.2202337 1.3605348 :EIG00151: 1.4329947 1.4345935 1.4928915 1.5251263 1.5647570 :EIG00156: 1.6579426 1.6630511 1.6922545 1.6976788 1.6988256 :EIG00161: 1.7074734 1.7125360 1.7271623 1.7558468 1.7775616 :EIG00166: 1.7824093 1.7872696 1.7910208 1.8018347 1.8268630 :EIG00171: 1.8410839 1.8625500 1.8735815 1.8864629 1.9159739 :EIG00176: 1.9336605 1.9500751 1.9567124 1.9665231 1.9915695 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541596 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4792 0.0375 1.9805 1.9820 1.9830 0.2422 0.2719 0.4954 0.2876 0.1822 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4385 5.7788 -1.7149 0.0502 -0.5983 0.0056 -0.5888 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: 0.0852 0.3594 0.1667 0.3691 1.4290 0.6193 0.0319 0.3989 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66807 2.00005 -1.35832 3.02639 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.692031 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1683 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9430 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4498 0.2775 0.4554 0.3540 0.4337 0.1636 0.4661 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48946 -9.61925 1.68383 1.80563 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732533 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0049 0.0172 0.0041 1.3393 1.3297 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6909 -0.6233 0.0427 -0.8103 0.0065 -1.2708 0.0018 -1.5263 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: 0.0141 0.3967 3.9621 0.4082 0.0107 0.6077 0.0023 0.5787 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55726 0.08655 -0.01992 0.57718 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729444 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3360 1.3362 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6255 0.0398 -0.8227 0.0061 -1.2967 0.0017 -1.5555 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: 0.0142 0.3935 3.9642 0.4095 0.0097 0.5920 0.0021 0.5596 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06681 -0.42979 -0.45579 0.38898 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.068413 :SUM : SUM OF EIGENVALUES = -75.076261610 :XSUM : SUM OF EIGENVALUES = -107.138787767 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24027998764 Phidc= 5.38521374768 Eimp-TrlogGimp= 2.25218434004 Tr(Sigma*G)/2-Phidc= -4.14493376004 = 8.73559264741 sum_i Sigma_oo(i)*n(i)/2= 4.40548312984 *n/2= 4.7043033619 :EORB -1.21858815601 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638776913 Ry :2S 001: 2S -38.327710957 Ry :2PP001: 2P* -31.796074580 Ry :2P 001: 2P -31.372004512 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.241809247 1.846578447 -11.089112822 0.000000000 :1S 002: 1S -2844.609174246 Ry :2S 002: 2S -451.593974618 Ry :2PP002: 2P* -425.808241499 Ry :2P 002: 2P -395.442908198 Ry :3S 002: 3S -95.598243431 Ry :3PP002: 3P* -84.732308756 Ry :3P 002: 3P -78.813792154 Ry :3DD002: 3D* -59.792091017 Ry :3D 002: 3D -58.525920302 Ry :4S 002: 4S -18.303380272 Ry :4PP002: 4P* -14.306537017 Ry :4P 002: 4P -13.048726534 Ry :4DD002: 4D* -6.500209842 Ry :4D 002: 4D -6.282073341 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.570997771 11.478628653 23.963701859 0.000000000 :1S 003: 1S -36.453155927 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.625032612 5.786592472 7.614771285 -15.981941235 :1S 004: 1S -36.456290571 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838152 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.607945 0.000000 8473.913846 8571.521791 :RTO002: 2 491.086925 0.000000 537553.496251 538044.583176 :RTO003: 3 14.975111 0.000000 304.060077 319.035188 :RTO004: 4 14.969136 0.000000 304.061457 319.030593 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3681666 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5415955 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6904121 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7325330 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294441 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06188 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3086551 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413503 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899547 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326696 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294309 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003842 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004190 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001127 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001457 :DIS : CHARGE DISTANCE ( 0.0004190 for atom 2 spin 1) 0.0002415 :BIG check (qbig,qrms,qtot) 0.140D-03 0.195D-03 0.241D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.031862348925532E-010 20 :PLANE: INTERSTITIAL TOTAL 55.61164 DISTAN 0.626D-03 % :CHARG: CLM CHARGE TOTAL 1.27515 DISTAN 0.506D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.258D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 202 :INFO : Bounds 0.221D+00 0.200D+00 0.212D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.581 RED 0.777 PRED 0.584 NEXT 0.471 :INFO : DMIXM and Projections 0.200D+00 0.471D+00 :DIRP : |BROYD|= 0.138D-02 |PRATT|= 0.367D-03 ANGLE= 60.4 DEGREES :DIRB : |BROYD|= 0.338D-02 |PRATT|= 0.110D-02 ANGLE= 47.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3090002 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413279 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899763 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326261 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294099 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74004013 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 2.878 -2.529 -1.374 0.000 partial forces :FOR003: 3.ATOM 29.276 -28.551 -6.477 0.000 partial forces :FOR004: 4.ATOM 27.527 -11.145 -18.590 16.967 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.374 0.000 -2.529 partial forces :FCA003: 3.ATOM -6.477 0.000 -28.551 partial forces :FCA004: 4.ATOM -11.145 -18.590 16.967 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.374141446 0.000000000 -2.528755933 partial forces :FGL003: 3.ATOM -6.476718017 0.000000000 -28.550928141 partial forces :FGL004: 4.ATOM -11.145414427 -18.590420369 16.967262401 partial forces ------- LaTiO3.scf0 -------- --------- :ITE225:225. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23801E+00 :EFG001: EFG = -3.51081 *10**21 V / m**2 V20 TOT/SRF= 2.62739 0.06308 V22 TOT/SRF= -0.15463 -0.00979 V22M TOT/SRF= 1.98270 0.02642 V21 TOT/SRF= -0.02744 0.00391 V21M TOT/SRF= -0.29999 -0.01288 -1.67156 1.98270 -0.02744 -3.51081 0.00000 0.00000 1.98270 -1.36229 -0.29999 0.00000 0.44979 0.00000 -0.02744 -0.29999 3.03385 0.00000 0.00000 3.06102 MAIN DIRECTIONS OF THE EFG 1.0000 0.9330 -0.0421 -0.9282 1.0000 -0.0867 -0.0384 0.1260 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 43.0 :ETA001: ASYMM. ETA = 0.74377 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25893E+00 :EFG002: EFG = -10.88209 *10**21 V / m**2 V20 TOT/SRF= 1.56582 0.00581 V22 TOT/SRF= -2.59013 -0.00712 V22M TOT/SRF= -9.63602 -0.03060 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49416 -9.63602 0.00000 -10.88209 0.00000 0.00000 -9.63602 1.68611 0.00000 0.00000 9.07403 0.00000 0.00000 0.00000 1.80806 0.00000 0.00000 1.80806 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7667 0.0000 0.7667 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66770 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71740E+00 :EFG003: EFG = 1.41642 *10**21 V / m**2 V20 TOT/SRF= 1.22666 0.64246 V22 TOT/SRF= -0.14091 0.10657 V22M TOT/SRF= 0.15712 0.06212 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84912 0.15712 0.00000 -0.91926 0.00000 0.00000 0.15712 -0.56730 0.00000 0.00000 -0.49716 0.00000 0.00000 0.00000 1.41642 0.00000 0.00000 1.41642 MAIN DIRECTIONS OF THE EFG 1.0000 0.4464 0.0000 -0.4464 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 24.1 :ETA003: ASYMM. ETA = 0.29801 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71686E+00 :EFG004: EFG = -1.49261 *10**21 V / m**2 V20 TOT/SRF= 0.51436 0.15836 V22 TOT/SRF= 0.59835 0.29861 V22M TOT/SRF= -0.35683 0.05891 V21 TOT/SRF= 0.90036 0.55344 V21M TOT/SRF= 0.74848 -0.02927 0.30138 -0.35683 0.90036 1.41702 0.00000 0.00000 -0.35683 -0.89532 0.74848 0.00000 0.07559 0.00000 0.90036 0.74848 0.59393 0.00000 0.00000 -1.49261 MAIN DIRECTIONS OF THE EFG 0.7400 1.0000 0.4837 0.2095 -0.8076 1.0000 1.0000 -0.5708 -0.5674 :ANG004: ANGLE WITH OLD X-AXIS = 56.3 :ETA004: ASYMM. ETA = 0.89872 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 9.848068007 -3.569218334 9.178514256 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.240579379 -40.002446794 -30.396053475 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.296355622 -16.906514264 -26.116659608 32.921872653 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733603E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733603E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087854E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087854E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9163963E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9163963E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8136835E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8136835E-03 :DEN : DENSITY INTEGRAL = -29861.90188412 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92176 -0.92176 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31481 -0.31481 :VZERO:v0,v0c,v0x -1.81606 -0.92176 -0.89431 v5,v5c,v5x -1.81606 -0.92176 -0.89431 :VZERY:v0,v0c,v0x -1.23969 -0.31481 -0.92488 v5,v5c,v5x -1.23969 -0.31481 -0.92488 :VZERX:v0,v0c,v0x -1.85390 -0.95667 -0.89724 v5,v5c,v5x -1.85390 -0.95667 -0.89724 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5257 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 180 LOCAL ORBITAL :E1_0001: E( 1)= -1.7880 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 172 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 188 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 196 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6017 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 201 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6034 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 192 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4700743 -3.4697525 -3.4694558 -3.4691510 -1.7499395 :EIG00006: -1.7496084 -1.7451505 -1.7448449 -1.7348107 -1.7345644 :EIG00011: -1.7319363 -1.7300750 -1.7170892 -1.7146400 -1.7142869 :EIG00016: -1.7117311 -1.6526571 -1.6464802 -1.6449813 -1.6419315 :EIG00021: -0.7232892 -0.6789231 -0.6739517 -0.6598475 -0.6569192 :EIG00026: -0.6527095 -0.6378530 -0.6347006 -0.6219363 -0.6178736 :EIG00031: -0.6050860 -0.6031981 -0.4586630 -0.4569685 -0.4539887 :EIG00036: -0.4506680 -0.4392261 -0.4321939 -0.4301531 -0.4277124 :EIG00041: -0.4251964 -0.3979571 -0.3787316 -0.3766178 0.2628631 :EIG00046: 0.2636075 0.2749722 0.2884420 0.3220305 0.3242715 :EIG00051: 0.3265311 0.3512816 0.3529840 0.3566827 0.3612014 :EIG00056: 0.3640129 0.3748896 0.3795278 0.3854668 0.3903313 :EIG00061: 0.3952885 0.3982036 0.4058915 0.4258375 0.4463218 :EIG00066: 0.4507778 0.4537285 0.4666761 0.4717551 0.4741655 :EIG00071: 0.4911798 0.5031214 0.5074924 0.5099961 0.5154746 :EIG00076: 0.5198482 0.5318353 0.5421155 0.5468854 0.5503727 :EIG00081: 0.7720601 0.7753136 0.7807411 0.7974050 0.8555125 :EIG00086: 0.8655687 0.8794799 0.8838655 0.8909625 0.8921726 :EIG00091: 0.8952938 0.8959318 0.9012500 0.9025484 0.9047118 :EIG00096: 0.9105834 0.9124313 0.9151458 0.9174867 0.9202746 :EIG00101: 0.9205014 0.9225523 0.9237262 0.9256511 0.9260696 :EIG00106: 0.9293836 0.9317680 0.9319448 0.9335918 0.9348959 :EIG00111: 0.9353808 0.9366663 0.9379127 0.9408172 0.9416203 :EIG00116: 0.9426036 0.9441669 0.9464753 0.9488376 0.9562833 :EIG00121: 0.9574094 0.9706019 0.9786044 0.9802418 0.9876001 :EIG00126: 0.9973311 0.9981203 1.0031498 1.0155646 1.0240760 :EIG00131: 1.0615602 1.0707730 1.0829494 1.0845594 1.0888219 :EIG00136: 1.0959007 1.1121053 1.1208115 1.1396744 1.1682348 :EIG00141: 1.1741007 1.1854093 1.1870689 1.1897104 1.1984779 :EIG00146: 1.2025034 1.2133968 1.2177727 1.2202503 1.3605448 :EIG00151: 1.4330011 1.4346024 1.4928991 1.5251369 1.5647703 :EIG00156: 1.6579540 1.6630594 1.6922618 1.6976892 1.6988375 :EIG00161: 1.7074822 1.7125475 1.7271679 1.7558480 1.7775674 :EIG00166: 1.7824187 1.7872800 1.7910324 1.8018435 1.8268714 :EIG00171: 1.8411054 1.8625614 1.8735929 1.8864689 1.9159918 :EIG00176: 1.9336776 1.9500869 1.9567293 1.9665324 1.9915824 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541528 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4791 0.0375 1.9805 1.9821 1.9830 0.2422 0.2719 0.4953 0.2876 0.1822 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4385 5.7789 -1.7148 0.0502 -0.5983 0.0056 -0.5888 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: 0.0852 0.3594 0.1667 0.3691 1.4288 0.6193 0.0319 0.3989 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66482 1.99607 -1.35605 3.02087 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691997 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1683 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9430 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4498 0.2775 0.4554 0.3540 0.4337 0.1635 0.4661 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48856 -9.61969 1.68320 1.80535 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732593 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0049 0.0172 0.0041 1.3393 1.3297 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6909 -0.6233 0.0427 -0.8102 0.0065 -1.2708 0.0018 -1.5263 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: 0.0141 0.3967 3.9622 0.4082 0.0107 0.6077 0.0023 0.5787 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55716 0.08649 -0.01978 0.57695 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729457 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0041 0.0158 0.0039 1.3360 1.3362 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6255 0.0398 -0.8227 0.0061 -1.2967 0.0017 -1.5555 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: 0.0142 0.3935 3.9642 0.4095 0.0097 0.5920 0.0021 0.5596 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06723 -0.42995 -0.45582 0.38859 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.067807 :SUM : SUM OF EIGENVALUES = -75.074556040 :XSUM : SUM OF EIGENVALUES = -107.136136495 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24027998764 Phidc= 5.38521374768 Eimp-TrlogGimp= 2.25218434004 Tr(Sigma*G)/2-Phidc= -4.14493376004 = 8.73559264741 sum_i Sigma_oo(i)*n(i)/2= 4.40548312984 *n/2= 4.7043033619 :EORB -1.21858815601 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638641315 Ry :2S 001: 2S -38.327630292 Ry :2PP001: 2P* -31.795987346 Ry :2P 001: 2P -31.371917709 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 10.690201708 1.094823965 -10.633991398 0.000000000 :1S 002: 1S -2844.609179486 Ry :2S 002: 2S -451.593985316 Ry :2PP002: 2P* -425.808251305 Ry :2P 002: 2P -395.442918316 Ry :3S 002: 3S -95.598254310 Ry :3PP002: 3P* -84.732319671 Ry :3P 002: 3P -78.813802851 Ry :3DD002: 3D* -59.792102325 Ry :3D 002: 3D -58.525931562 Ry :4S 002: 4S -18.303376692 Ry :4PP002: 4P* -14.306532574 Ry :4P 002: 4P -13.048720969 Ry :4DD002: 4D* -6.500202299 Ry :4D 002: 4D -6.282065459 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.561778471 11.471383905 23.956949448 0.000000000 :1S 003: 1S -36.453180565 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.623783780 5.789356261 7.608369308 -15.982533993 :1S 004: 1S -36.456269424 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838154 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.607481 0.000000 8473.913169 8571.520650 :RTO002: 2 491.086619 0.000000 537553.498067 538044.584685 :RTO003: 3 14.975270 0.000000 304.060086 319.035356 :RTO004: 4 14.969087 0.000000 304.061421 319.030509 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3679642 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5415279 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903781 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7325928 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294573 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06162 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3090002 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413279 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899763 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326261 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294099 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002029 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003910 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000734 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001279 :DIS : CHARGE DISTANCE ( 0.0003910 for atom 2 spin 1) 0.0001847 :BIG check (qbig,qrms,qtot) 0.130D-03 0.152D-03 0.185D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.147814281683375E-010 20 :PLANE: INTERSTITIAL TOTAL 55.61365 DISTAN 0.527D-03 % :CHARG: CLM CHARGE TOTAL 1.27515 DISTAN 0.333D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.257D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 203 :INFO : Bounds 0.294D+00 0.200D+00 0.201D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.570 RED 0.681 PRED 0.471 NEXT 0.497 :INFO : DMIXM and Projections 0.200D+00 0.497D+00 :DIRP : |BROYD|= 0.425D-03 |PRATT|= 0.308D-03 ANGLE= 38.6 DEGREES :DIRB : |BROYD|= 0.124D-02 |PRATT|= 0.750D-03 ANGLE= 34.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3083561 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413601 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900792 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326213 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294252 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74061008 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 2.871 -2.474 -1.455 0.000 partial forces :FOR003: 3.ATOM 29.249 -28.531 -6.439 0.000 partial forces :FOR004: 4.ATOM 27.442 -11.117 -18.508 16.939 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.455 0.000 -2.474 partial forces :FCA003: 3.ATOM -6.439 0.000 -28.531 partial forces :FCA004: 4.ATOM -11.117 -18.508 16.939 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.455477142 0.000000000 -2.474394369 partial forces :FGL003: 3.ATOM -6.439104027 0.000000000 -28.531062889 partial forces :FGL004: 4.ATOM -11.117158003 -18.508290300 16.939338660 partial forces ------- LaTiO3.scf0 -------- --------- :ITE226:226. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23800E+00 :EFG001: EFG = -3.51230 *10**21 V / m**2 V20 TOT/SRF= 2.62781 0.06312 V22 TOT/SRF= -0.15408 -0.00979 V22M TOT/SRF= 1.98391 0.02647 V21 TOT/SRF= -0.02642 0.00392 V21M TOT/SRF= -0.30137 -0.01290 -1.67124 1.98391 -0.02642 -3.51230 0.00000 0.00000 1.98391 -1.36309 -0.30137 0.00000 0.45065 0.00000 -0.02642 -0.30137 3.03433 0.00000 0.00000 3.06165 MAIN DIRECTIONS OF THE EFG 1.0000 0.9334 -0.0420 -0.9285 1.0000 -0.0870 -0.0387 0.1262 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 43.1 :ETA001: ASYMM. ETA = 0.74338 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25893E+00 :EFG002: EFG = -10.88103 *10**21 V / m**2 V20 TOT/SRF= 1.56499 0.00580 V22 TOT/SRF= -2.58904 -0.00711 V22M TOT/SRF= -9.63572 -0.03060 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49259 -9.63572 0.00000 -10.88103 0.00000 0.00000 -9.63572 1.68550 0.00000 0.00000 9.07394 0.00000 0.00000 0.00000 1.80709 0.00000 0.00000 1.80709 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7668 0.0000 0.7668 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66785 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71738E+00 :EFG003: EFG = 1.41395 *10**21 V / m**2 V20 TOT/SRF= 1.22452 0.64241 V22 TOT/SRF= -0.14338 0.10655 V22M TOT/SRF= 0.15717 0.06212 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85036 0.15717 0.00000 -0.91973 0.00000 0.00000 0.15717 -0.56360 0.00000 0.00000 -0.49423 0.00000 0.00000 0.00000 1.41395 0.00000 0.00000 1.41395 MAIN DIRECTIONS OF THE EFG 1.0000 0.4413 0.0000 -0.4413 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.8 :ETA003: ASYMM. ETA = 0.30093 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71685E+00 :EFG004: EFG = -1.49310 *10**21 V / m**2 V20 TOT/SRF= 0.51352 0.15835 V22 TOT/SRF= 0.59693 0.29860 V22M TOT/SRF= -0.35820 0.05889 V21 TOT/SRF= 0.89999 0.55344 V21M TOT/SRF= 0.74936 -0.02926 0.30045 -0.35820 0.89999 1.41577 0.00000 0.00000 -0.35820 -0.89341 0.74936 0.00000 0.07733 0.00000 0.89999 0.74936 0.59296 0.00000 0.00000 -1.49310 MAIN DIRECTIONS OF THE EFG 0.7396 1.0000 0.4850 0.2098 -0.8089 1.0000 1.0000 -0.5699 -0.5685 :ANG004: ANGLE WITH OLD X-AXIS = 56.4 :ETA004: ASYMM. ETA = 0.89642 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 9.925510823 -3.058585991 9.442500560 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.266637187 -39.978603583 -30.470413021 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.356498130 -16.926064983 -26.187144196 32.938635758 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733651E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733651E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087694E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087694E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9166078E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9166078E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8137956E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8137956E-03 :DEN : DENSITY INTEGRAL = -29861.91502776 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92173 -0.92173 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31482 -0.31482 :VZERO:v0,v0c,v0x -1.81604 -0.92173 -0.89430 v5,v5c,v5x -1.81604 -0.92173 -0.89430 :VZERY:v0,v0c,v0x -1.23969 -0.31482 -0.92487 v5,v5c,v5x -1.23969 -0.31482 -0.92487 :VZERX:v0,v0c,v0x -1.85388 -0.95665 -0.89723 v5,v5c,v5x -1.85388 -0.95665 -0.89723 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5257 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 183 LOCAL ORBITAL :E1_0001: E( 1)= -1.7879 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 176 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 182 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3677 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 196 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6017 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 194 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6034 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 195 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4700579 -3.4697362 -3.4694395 -3.4691347 -1.7499332 :EIG00006: -1.7496021 -1.7451441 -1.7448386 -1.7347999 -1.7345517 :EIG00011: -1.7319258 -1.7300638 -1.7170635 -1.7146160 -1.7142603 :EIG00016: -1.7117052 -1.6526309 -1.6464537 -1.6449546 -1.6419047 :EIG00021: -0.7232827 -0.6789220 -0.6739508 -0.6598452 -0.6569218 :EIG00026: -0.6527077 -0.6378466 -0.6346978 -0.6219322 -0.6178781 :EIG00031: -0.6050812 -0.6032023 -0.4586455 -0.4569510 -0.4539709 :EIG00036: -0.4506496 -0.4392055 -0.4321761 -0.4301350 -0.4276946 :EIG00041: -0.4251794 -0.3979404 -0.3787142 -0.3766001 0.2628638 :EIG00046: 0.2636090 0.2749760 0.2884390 0.3220348 0.3242732 :EIG00051: 0.3265351 0.3512825 0.3529853 0.3566859 0.3612050 :EIG00056: 0.3640139 0.3748869 0.3795290 0.3854696 0.3903301 :EIG00061: 0.3952875 0.3982051 0.4058920 0.4258301 0.4463164 :EIG00066: 0.4507744 0.4537257 0.4666739 0.4717487 0.4741661 :EIG00071: 0.4911756 0.5031200 0.5074897 0.5100017 0.5154812 :EIG00076: 0.5198550 0.5318392 0.5421186 0.5468859 0.5503738 :EIG00081: 0.7720690 0.7753207 0.7807455 0.7974101 0.8555203 :EIG00086: 0.8655825 0.8794914 0.8838804 0.8909832 0.8921898 :EIG00091: 0.8953163 0.8959552 0.9012745 0.9025660 0.9047419 :EIG00096: 0.9106113 0.9124594 0.9151769 0.9175196 0.9203044 :EIG00101: 0.9205334 0.9225843 0.9237574 0.9256789 0.9261020 :EIG00106: 0.9294149 0.9317999 0.9319752 0.9336194 0.9349291 :EIG00111: 0.9354126 0.9366965 0.9379452 0.9408465 0.9416500 :EIG00116: 0.9426348 0.9441995 0.9465064 0.9488627 0.9563027 :EIG00121: 0.9574295 0.9706203 0.9786139 0.9802507 0.9876119 :EIG00126: 0.9973424 0.9981345 1.0031589 1.0155764 1.0240839 :EIG00131: 1.0615623 1.0707806 1.0829561 1.0845720 1.0888333 :EIG00136: 1.0959102 1.1121153 1.1208240 1.1396831 1.1682451 :EIG00141: 1.1741113 1.1854205 1.1870799 1.1897207 1.1984907 :EIG00146: 1.2025166 1.2134090 1.2177851 1.2202621 1.3605471 :EIG00151: 1.4330015 1.4346032 1.4929026 1.5251387 1.5647719 :EIG00156: 1.6579551 1.6630634 1.6922606 1.6976888 1.6988369 :EIG00161: 1.7074797 1.7125469 1.7271676 1.7558456 1.7775687 :EIG00166: 1.7824187 1.7872809 1.7910318 1.8018423 1.8268728 :EIG00171: 1.8411076 1.8625624 1.8735949 1.8864717 1.9159917 :EIG00176: 1.9336758 1.9500831 1.9567272 1.9665276 1.9915808 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541392 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4790 0.0375 1.9805 1.9820 1.9830 0.2422 0.2719 0.4953 0.2876 0.1822 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4385 5.7788 -1.7148 0.0502 -0.5983 0.0056 -0.5888 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: 0.0852 0.3594 0.1667 0.3691 1.4288 0.6193 0.0319 0.3989 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66465 1.99537 -1.35539 3.02004 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691959 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9270 5.2206 0.3682 0.1683 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0804 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9430 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4498 0.2776 0.4554 0.3540 0.4337 0.1635 0.4661 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48822 -9.61953 1.68348 1.80474 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732621 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0049 0.0172 0.0041 1.3393 1.3297 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6909 -0.6233 0.0427 -0.8102 0.0065 -1.2708 0.0018 -1.5262 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: 0.0141 0.3967 3.9622 0.4082 0.0107 0.6077 0.0023 0.5787 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55709 0.08646 -0.01998 0.57707 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729447 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3360 1.3362 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6255 0.0398 -0.8226 0.0061 -1.2967 0.0017 -1.5555 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: 0.0142 0.3935 3.9642 0.4096 0.0097 0.5920 0.0021 0.5596 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06729 -0.42988 -0.45587 0.38858 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.067628 :SUM : SUM OF EIGENVALUES = -75.073482155 :XSUM : SUM OF EIGENVALUES = -107.134847100 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24027998764 Phidc= 5.38521374768 Eimp-TrlogGimp= 2.25218434004 Tr(Sigma*G)/2-Phidc= -4.14493376004 = 8.73559264741 sum_i Sigma_oo(i)*n(i)/2= 4.40548312984 *n/2= 4.7043033619 :EORB -1.21858815601 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638601628 Ry :2S 001: 2S -38.327596034 Ry :2PP001: 2P* -31.795952191 Ry :2P 001: 2P -31.371882618 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 10.863979152 0.663899284 -10.843674689 0.000000000 :1S 002: 1S -2844.609092141 Ry :2S 002: 2S -451.593914889 Ry :2PP002: 2P* -425.808177768 Ry :2P 002: 2P -395.442845903 Ry :3S 002: 3S -95.598204004 Ry :3PP002: 3P* -84.732268387 Ry :3P 002: 3P -78.813752430 Ry :3DD002: 3D* -59.792049721 Ry :3D 002: 3D -58.525879281 Ry :4S 002: 4S -18.303335498 Ry :4PP002: 4P* -14.306491188 Ry :4P 002: 4P -13.048679526 Ry :4DD002: 4D* -6.500160970 Ry :4D 002: 4D -6.282024151 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.573252320 11.454274369 23.977850979 0.000000000 :1S 003: 1S -36.453167196 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.624995033 5.794320242 7.620163372 -15.976526628 :1S 004: 1S -36.456226501 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838151 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.607465 0.000000 8473.913077 8571.520542 :RTO002: 2 491.071048 0.000000 537553.494271 538044.565319 :RTO003: 3 14.975283 0.000000 304.060041 319.035324 :RTO004: 4 14.969098 0.000000 304.061384 319.030482 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3682154 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413918 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903408 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326208 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294466 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06120 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3083561 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413601 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900792 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326213 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294252 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000597 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002292 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000478 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000729 :DIS : CHARGE DISTANCE ( 0.0002292 for atom 2 spin 1) 0.0000965 :BIG check (qbig,qrms,qtot) 0.764D-04 0.831D-04 0.965D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 9.074593336362655E-011 20 :PLANE: INTERSTITIAL TOTAL 55.61301 DISTAN 0.343D-03 % :CHARG: CLM CHARGE TOTAL 1.27515 DISTAN 0.200D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.254D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 204 :INFO : Bounds 0.329D+00 0.200D+00 0.262D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.543 RED 0.608 PRED 0.497 NEXT 0.382 :INFO : DMIXM and Projections 0.200D+00 0.382D+00 :DIRP : |BROYD|= 0.637D-03 |PRATT|= 0.198D-03 ANGLE= 15.6 DEGREES :DIRB : |BROYD|= 0.135D-02 |PRATT|= 0.455D-03 ANGLE= 25.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3075667 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5414014 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901775 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326356 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294469 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74075053 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 2.774 -2.395 -1.401 0.000 partial forces :FOR003: 3.ATOM 29.254 -28.524 -6.493 0.000 partial forces :FOR004: 4.ATOM 27.502 -11.132 -18.567 16.962 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.401 0.000 -2.395 partial forces :FCA003: 3.ATOM -6.493 0.000 -28.524 partial forces :FCA004: 4.ATOM -11.132 -18.567 16.962 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.401174129 0.000000000 -2.394686707 partial forces :FGL003: 3.ATOM -6.492562042 0.000000000 -28.524329214 partial forces :FGL004: 4.ATOM -11.131744741 -18.566980824 16.962109130 partial forces ------- LaTiO3.scf0 -------- --------- :ITE227:227. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23799E+00 :EFG001: EFG = -3.50606 *10**21 V / m**2 V20 TOT/SRF= 2.62501 0.06309 V22 TOT/SRF= -0.15583 -0.00983 V22M TOT/SRF= 1.97930 0.02639 V21 TOT/SRF= -0.02786 0.00390 V21M TOT/SRF= -0.29865 -0.01284 -1.67138 1.97930 -0.02786 -3.50606 0.00000 0.00000 1.97930 -1.35972 -0.29865 0.00000 0.44798 0.00000 -0.02786 -0.29865 3.03109 0.00000 0.00000 3.05808 MAIN DIRECTIONS OF THE EFG 1.0000 0.9323 -0.0421 -0.9275 1.0000 -0.0864 -0.0381 0.1257 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 43.0 :ETA001: ASYMM. ETA = 0.74446 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25892E+00 :EFG002: EFG = -10.88105 *10**21 V / m**2 V20 TOT/SRF= 1.56455 0.00580 V22 TOT/SRF= -2.58822 -0.00711 V22M TOT/SRF= -9.63621 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49152 -9.63621 0.00000 -10.88105 0.00000 0.00000 -9.63621 1.68493 0.00000 0.00000 9.07446 0.00000 0.00000 0.00000 1.80659 0.00000 0.00000 1.80659 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7668 0.0000 0.7668 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66794 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71735E+00 :EFG003: EFG = 1.41147 *10**21 V / m**2 V20 TOT/SRF= 1.22237 0.64245 V22 TOT/SRF= -0.14589 0.10653 V22M TOT/SRF= 0.15738 0.06213 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85163 0.15738 0.00000 -0.92033 0.00000 0.00000 0.15738 -0.55984 0.00000 0.00000 -0.49114 0.00000 0.00000 0.00000 1.41147 0.00000 0.00000 1.41147 MAIN DIRECTIONS OF THE EFG 1.0000 0.4366 0.0000 -0.4366 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.6 :ETA003: ASYMM. ETA = 0.30407 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71683E+00 :EFG004: EFG = -1.49360 *10**21 V / m**2 V20 TOT/SRF= 0.51312 0.15833 V22 TOT/SRF= 0.59586 0.29858 V22M TOT/SRF= -0.35937 0.05888 V21 TOT/SRF= 0.89960 0.55345 V21M TOT/SRF= 0.75009 -0.02923 0.29960 -0.35937 0.89960 1.41483 0.00000 0.00000 -0.35937 -0.89211 0.75009 0.00000 0.07878 0.00000 0.89960 0.75009 0.59250 0.00000 0.00000 -1.49360 MAIN DIRECTIONS OF THE EFG 0.7390 1.0000 0.4859 0.2100 -0.8097 1.0000 1.0000 -0.5689 -0.5691 :ANG004: ANGLE WITH OLD X-AXIS = 56.4 :ETA004: ASYMM. ETA = 0.89452 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.548493512 -3.119042273 10.076819472 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.343373129 -39.993874498 -30.576873952 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.482758346 -16.971850009 -26.325589298 32.978795644 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733511E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733511E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087646E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087646E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9166407E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9166407E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8138924E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8138924E-03 :DEN : DENSITY INTEGRAL = -29861.92532587 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92171 -0.92171 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31481 -0.31481 :VZERO:v0,v0c,v0x -1.81601 -0.92171 -0.89430 v5,v5c,v5x -1.81601 -0.92171 -0.89430 :VZERY:v0,v0c,v0x -1.23968 -0.31481 -0.92487 v5,v5c,v5x -1.23968 -0.31481 -0.92487 :VZERX:v0,v0c,v0x -1.85384 -0.95662 -0.89722 v5,v5c,v5x -1.85384 -0.95662 -0.89722 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5257 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 184 LOCAL ORBITAL :E1_0001: E( 1)= -1.7880 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 173 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 182 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3677 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 195 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 104 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6017 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 191 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6034 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 195 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4700674 -3.4697457 -3.4694490 -3.4691442 -1.7499302 :EIG00006: -1.7495992 -1.7451414 -1.7448357 -1.7348020 -1.7345580 :EIG00011: -1.7319261 -1.7300664 -1.7170951 -1.7146426 -1.7142941 :EIG00016: -1.7117368 -1.6526086 -1.6464324 -1.6449318 -1.6418818 :EIG00021: -0.7232828 -0.6789284 -0.6739574 -0.6598509 -0.6569321 :EIG00026: -0.6527140 -0.6378471 -0.6347022 -0.6219351 -0.6178902 :EIG00031: -0.6050847 -0.6032145 -0.4586327 -0.4569383 -0.4539582 :EIG00036: -0.4506360 -0.4391887 -0.4321633 -0.4301218 -0.4276817 :EIG00041: -0.4251673 -0.3979291 -0.3787022 -0.3765878 0.2628557 :EIG00046: 0.2636038 0.2749714 0.2884213 0.3220334 0.3242614 :EIG00051: 0.3265302 0.3512761 0.3529796 0.3566827 0.3612014 :EIG00056: 0.3640070 0.3748754 0.3795211 0.3854623 0.3903230 :EIG00061: 0.3952744 0.3981972 0.4058870 0.4258148 0.4463031 :EIG00066: 0.4507589 0.4537155 0.4666644 0.4717371 0.4741582 :EIG00071: 0.4911649 0.5031117 0.5074806 0.5099999 0.5154800 :EIG00076: 0.5198539 0.5318365 0.5421147 0.5468764 0.5503674 :EIG00081: 0.7720545 0.7753092 0.7807427 0.7974067 0.8555157 :EIG00086: 0.8655814 0.8794876 0.8838811 0.8909998 0.8921992 :EIG00091: 0.8953305 0.8959716 0.9012950 0.9025811 0.9047718 :EIG00096: 0.9106380 0.9124841 0.9152082 0.9175531 0.9203348 :EIG00101: 0.9205659 0.9226155 0.9237870 0.9256977 0.9261340 :EIG00106: 0.9294461 0.9318315 0.9320050 0.9336460 0.9349624 :EIG00111: 0.9354444 0.9367219 0.9379779 0.9408744 0.9416780 :EIG00116: 0.9426642 0.9442324 0.9465348 0.9488730 0.9563095 :EIG00121: 0.9574438 0.9706272 0.9786150 0.9802511 0.9876050 :EIG00126: 0.9973412 0.9981385 1.0031579 1.0155702 1.0240865 :EIG00131: 1.0615593 1.0707833 1.0829586 1.0845602 1.0888324 :EIG00136: 1.0959120 1.1121158 1.1208215 1.1396856 1.1682505 :EIG00141: 1.1741170 1.1854215 1.1870838 1.1897233 1.1984890 :EIG00146: 1.2025103 1.2134133 1.2177905 1.2202674 1.3605429 :EIG00151: 1.4329992 1.4345987 1.4929017 1.5251339 1.5647665 :EIG00156: 1.6579496 1.6630624 1.6922544 1.6976810 1.6988287 :EIG00161: 1.7074716 1.7125399 1.7271631 1.7558405 1.7775623 :EIG00166: 1.7824121 1.7872732 1.7910241 1.8018334 1.8268669 :EIG00171: 1.8410998 1.8625572 1.8735906 1.8864699 1.9159812 :EIG00176: 1.9336641 1.9500730 1.9567153 1.9665170 1.9915723 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.539946 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4776 0.0375 1.9805 1.9820 1.9830 0.2421 0.2720 0.4940 0.2876 0.1818 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4385 5.7788 -1.7148 0.0502 -0.5983 0.0056 -0.5888 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: 0.0852 0.3531 0.1667 0.3701 1.4273 0.6195 0.0319 0.3995 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66910 1.97748 -1.33967 3.00877 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691881 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1682 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6388 4.9430 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4496 0.2776 0.4553 0.3540 0.4338 0.1635 0.4661 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48840 -9.61924 1.68359 1.80481 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732566 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0049 0.0171 0.0041 1.3392 1.3297 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6909 -0.6233 0.0427 -0.8102 0.0065 -1.2708 0.0018 -1.5262 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: 0.0141 0.3953 3.9622 0.4085 0.0106 0.6077 0.0023 0.5788 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55435 0.08565 -0.02168 0.57604 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729414 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3360 1.3361 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6255 0.0398 -0.8226 0.0061 -1.2967 0.0017 -1.5555 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: 0.0142 0.3913 3.9642 0.4095 0.0097 0.5922 0.0021 0.5599 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06643 -0.43017 -0.45455 0.38812 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.059955 :SUM : SUM OF EIGENVALUES = -75.081072845 :XSUM : SUM OF EIGENVALUES = -107.133716626 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24029635495 Phidc= 5.37678787079 Eimp-TrlogGimp= 2.25071618131 Tr(Sigma*G)/2-Phidc= -4.13649151584 = 8.73541061302 sum_i Sigma_oo(i)*n(i)/2= 4.40567145535 *n/2= 4.69684498304 :EORB -1.21610618177 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638639095 Ry :2S 001: 2S -38.327614958 Ry :2PP001: 2P* -31.795973236 Ry :2P 001: 2P -31.371903523 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.387679504 0.770035094 -11.361614781 0.000000000 :1S 002: 1S -2844.608997719 Ry :2S 002: 2S -451.593832207 Ry :2PP002: 2P* -425.808092895 Ry :2P 002: 2P -395.442761828 Ry :3S 002: 3S -95.598138169 Ry :3PP002: 3P* -84.732201696 Ry :3P 002: 3P -78.813686602 Ry :3DD002: 3D* -59.791981732 Ry :3D 002: 3D -58.525811593 Ry :4S 002: 4S -18.303286299 Ry :4PP002: 4P* -14.306442368 Ry :4P 002: 4P -13.048631360 Ry :4DD002: 4D* -6.500114235 Ry :4D 002: 4D -6.281977677 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.584595464 11.451562061 23.991716120 0.000000000 :1S 003: 1S -36.453157588 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.636525106 5.798275687 7.642281653 -15.977972282 :1S 004: 1S -36.456218691 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838147 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.607465 0.000000 8473.913310 8571.520775 :RTO002: 2 491.077177 0.000000 537553.489899 538044.567076 :RTO003: 3 14.975160 0.000000 304.060009 319.035170 :RTO004: 4 14.969125 0.000000 304.061396 319.030521 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3673011 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5399464 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902621 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7325664 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294137 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05371 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3075667 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5414014 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901775 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326356 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294469 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012706 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000869 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000819 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000658 :DIS : CHARGE DISTANCE ( 0.0012706 for atom 1 spin 1) 0.0003142 :BIG check (qbig,qrms,qtot) 0.424D-03 0.405D-03 0.314D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.811169191503578E-009 20 :PLANE: INTERSTITIAL TOTAL 55.61143 DISTAN 0.191D-02 % :CHARG: CLM CHARGE TOTAL 1.27515 DISTAN 0.107D-01 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.251D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 205 :INFO : Bounds 0.100D+00 0.200D+00 0.925D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.508 RED 5.404 PRED 0.382 NEXT 0.108 :INFO : DMIXM and Projections 0.100D+00 0.108D+00 :DIRP : |BROYD|= 0.163D-03 |PRATT|= 0.544D-03 ANGLE= 48.2 DEGREES :DIRB : |BROYD|= 0.387D-03 |PRATT|= 0.123D-02 ANGLE= 61.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3076839 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413799 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901793 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326303 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294448 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74522475 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 2.677 -2.349 -1.285 0.000 partial forces :FOR003: 3.ATOM 29.292 -28.542 -6.585 0.000 partial forces :FOR004: 4.ATOM 27.621 -11.174 -18.683 17.001 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.285 0.000 -2.349 partial forces :FCA003: 3.ATOM -6.585 0.000 -28.542 partial forces :FCA004: 4.ATOM -11.174 -18.683 17.001 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.284795309 0.000000000 -2.349007179 partial forces :FGL003: 3.ATOM -6.585157832 0.000000000 -28.542312437 partial forces :FGL004: 4.ATOM -11.173574322 -18.683307645 17.000823362 partial forces ------- LaTiO3.scf0 -------- --------- :ITE228:228. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23799E+00 :EFG001: EFG = -3.50716 *10**21 V / m**2 V20 TOT/SRF= 2.62520 0.06309 V22 TOT/SRF= -0.15539 -0.00982 V22M TOT/SRF= 1.98027 0.02641 V21 TOT/SRF= -0.02725 0.00391 V21M TOT/SRF= -0.29945 -0.01285 -1.67105 1.98027 -0.02725 -3.50716 0.00000 0.00000 1.98027 -1.36027 -0.29945 0.00000 0.44877 0.00000 -0.02725 -0.29945 3.03132 0.00000 0.00000 3.05840 MAIN DIRECTIONS OF THE EFG 1.0000 0.9326 -0.0420 -0.9277 1.0000 -0.0866 -0.0383 0.1258 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 43.0 :ETA001: ASYMM. ETA = 0.74409 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25893E+00 :EFG002: EFG = -10.88053 *10**21 V / m**2 V20 TOT/SRF= 1.56426 0.00579 V22 TOT/SRF= -2.58845 -0.00711 V22M TOT/SRF= -9.63580 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49158 -9.63580 0.00000 -10.88053 0.00000 0.00000 -9.63580 1.68533 0.00000 0.00000 9.07429 0.00000 0.00000 0.00000 1.80625 0.00000 0.00000 1.80625 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7668 0.0000 0.7668 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66799 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71735E+00 :EFG003: EFG = 1.41118 *10**21 V / m**2 V20 TOT/SRF= 1.22212 0.64243 V22 TOT/SRF= -0.14609 0.10653 V22M TOT/SRF= 0.15739 0.06213 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85168 0.15739 0.00000 -0.92033 0.00000 0.00000 0.15739 -0.55950 0.00000 0.00000 -0.49085 0.00000 0.00000 0.00000 1.41118 0.00000 0.00000 1.41118 MAIN DIRECTIONS OF THE EFG 1.0000 0.4362 0.0000 -0.4362 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.6 :ETA003: ASYMM. ETA = 0.30434 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71684E+00 :EFG004: EFG = -1.49352 *10**21 V / m**2 V20 TOT/SRF= 0.51302 0.15833 V22 TOT/SRF= 0.59549 0.29858 V22M TOT/SRF= -0.35944 0.05888 V21 TOT/SRF= 0.89941 0.55345 V21M TOT/SRF= 0.75028 -0.02923 0.29930 -0.35944 0.89941 1.41452 0.00000 0.00000 -0.35944 -0.89169 0.75028 0.00000 0.07900 0.00000 0.89941 0.75028 0.59239 0.00000 0.00000 -1.49352 MAIN DIRECTIONS OF THE EFG 0.7387 1.0000 0.4861 0.2102 -0.8097 1.0000 1.0000 -0.5685 -0.5693 :ANG004: ANGLE WITH OLD X-AXIS = 56.4 :ETA004: ASYMM. ETA = 0.89421 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.379845511 -2.950555325 9.951653939 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.320338357 -39.971969650 -30.567598773 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.458103497 -16.960699186 -26.301720452 32.969582313 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733493E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733493E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087571E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087571E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9166978E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9166978E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8139397E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8139397E-03 :DEN : DENSITY INTEGRAL = -29861.92501830 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92172 -0.92172 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31481 -0.31481 :VZERO:v0,v0c,v0x -1.81601 -0.92172 -0.89430 v5,v5c,v5x -1.81601 -0.92172 -0.89430 :VZERY:v0,v0c,v0x -1.23968 -0.31481 -0.92487 v5,v5c,v5x -1.23968 -0.31481 -0.92487 :VZERX:v0,v0c,v0x -1.85385 -0.95663 -0.89722 v5,v5c,v5x -1.85385 -0.95663 -0.89722 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5257 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 180 LOCAL ORBITAL :E1_0001: E( 1)= -1.7880 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 172 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6845 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 185 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3677 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 186 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6017 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 190 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6034 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 197 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4700788 -3.4697571 -3.4694604 -3.4691556 -1.7499402 :EIG00006: -1.7496092 -1.7451514 -1.7448458 -1.7348146 -1.7345694 :EIG00011: -1.7319392 -1.7300789 -1.7171034 -1.7146519 -1.7143020 :EIG00016: -1.7117453 -1.6526055 -1.6464297 -1.6449287 -1.6418787 :EIG00021: -0.7232780 -0.6789244 -0.6739537 -0.6598471 -0.6569292 :EIG00026: -0.6527102 -0.6378419 -0.6346977 -0.6219306 -0.6178876 :EIG00031: -0.6050797 -0.6032116 -0.4586290 -0.4569350 -0.4539548 :EIG00036: -0.4506328 -0.4391854 -0.4321598 -0.4301183 -0.4276784 :EIG00041: -0.4251642 -0.3979254 -0.3786983 -0.3765839 0.2628591 :EIG00046: 0.2636075 0.2749747 0.2884234 0.3220354 0.3242632 :EIG00051: 0.3265323 0.3512799 0.3529836 0.3566866 0.3612053 :EIG00056: 0.3640100 0.3748777 0.3795242 0.3854663 0.3903260 :EIG00061: 0.3952779 0.3982008 0.4058910 0.4258161 0.4463055 :EIG00066: 0.4507615 0.4537188 0.4666682 0.4717392 0.4741629 :EIG00071: 0.4911681 0.5031156 0.5074840 0.5100051 0.5154854 :EIG00076: 0.5198594 0.5318411 0.5421192 0.5468809 0.5503720 :EIG00081: 0.7720508 0.7753049 0.7807362 0.7973992 0.8555110 :EIG00086: 0.8655766 0.8794857 0.8838774 0.8910008 0.8921962 :EIG00091: 0.8953289 0.8959701 0.9012956 0.9025791 0.9047732 :EIG00096: 0.9106392 0.9124848 0.9152093 0.9175543 0.9203361 :EIG00101: 0.9205675 0.9226170 0.9237884 0.9256971 0.9261350 :EIG00106: 0.9294470 0.9318324 0.9320064 0.9336453 0.9349634 :EIG00111: 0.9354452 0.9367217 0.9379792 0.9408753 0.9416791 :EIG00116: 0.9426650 0.9442332 0.9465355 0.9488714 0.9563068 :EIG00121: 0.9574449 0.9706262 0.9786112 0.9802476 0.9876006 :EIG00126: 0.9973403 0.9981395 1.0031581 1.0155673 1.0240891 :EIG00131: 1.0615619 1.0707866 1.0829612 1.0845563 1.0888338 :EIG00136: 1.0959146 1.1121168 1.1208218 1.1396853 1.1682534 :EIG00141: 1.1741202 1.1854173 1.1870870 1.1897183 1.1984889 :EIG00146: 1.2025092 1.2134163 1.2177937 1.2202707 1.3605460 :EIG00151: 1.4330016 1.4346016 1.4929046 1.5251371 1.5647694 :EIG00156: 1.6579525 1.6630661 1.6922559 1.6976828 1.6988307 :EIG00161: 1.7074731 1.7125416 1.7271660 1.7558418 1.7775646 :EIG00166: 1.7824148 1.7872749 1.7910261 1.8018342 1.8268689 :EIG00171: 1.8411007 1.8625584 1.8735920 1.8864714 1.9159833 :EIG00176: 1.9336663 1.9500746 1.9567176 1.9665197 1.9915737 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.539998 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4776 0.0375 1.9805 1.9820 1.9830 0.2421 0.2720 0.4941 0.2876 0.1818 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4385 5.7788 -1.7148 0.0502 -0.5983 0.0056 -0.5888 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: 0.0852 0.3531 0.1667 0.3701 1.4274 0.6195 0.0319 0.3995 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66935 1.97741 -1.33959 3.00894 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691826 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1682 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6388 4.9429 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4496 0.2776 0.4553 0.3540 0.4339 0.1635 0.4661 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48829 -9.61935 1.68365 1.80464 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732592 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0049 0.0171 0.0041 1.3392 1.3297 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6910 -0.6233 0.0427 -0.8102 0.0065 -1.2708 0.0018 -1.5262 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: 0.0141 0.3953 3.9622 0.4085 0.0106 0.6077 0.0023 0.5788 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55445 0.08564 -0.02184 0.57629 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729375 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3360 1.3361 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6255 0.0398 -0.8226 0.0061 -1.2967 0.0017 -1.5555 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: 0.0142 0.3913 3.9642 0.4095 0.0097 0.5922 0.0021 0.5599 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06648 -0.43015 -0.45465 0.38818 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.060029 :SUM : SUM OF EIGENVALUES = -75.080913057 :XSUM : SUM OF EIGENVALUES = -107.133393947 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24029635495 Phidc= 5.37678787079 Eimp-TrlogGimp= 2.25071618131 Tr(Sigma*G)/2-Phidc= -4.13649151584 = 8.73541061302 sum_i Sigma_oo(i)*n(i)/2= 4.40567145535 *n/2= 4.69684498304 :EORB -1.21610618177 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638661082 Ry :2S 001: 2S -38.327630525 Ry :2PP001: 2P* -31.795989475 Ry :2P 001: 2P -31.371919721 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.276245985 0.610565131 -11.259703980 0.000000000 :1S 002: 1S -2844.608993083 Ry :2S 002: 2S -451.593830690 Ry :2PP002: 2P* -425.808090788 Ry :2P 002: 2P -395.442759932 Ry :3S 002: 3S -95.598140102 Ry :3PP002: 3P* -84.732203478 Ry :3P 002: 3P -78.813688488 Ry :3DD002: 3D* -59.791983312 Ry :3D 002: 3D -58.525813220 Ry :4S 002: 4S -18.303287117 Ry :4PP002: 4P* -14.306442993 Ry :4P 002: 4P -13.048631767 Ry :4DD002: 4D* -6.500114200 Ry :4D 002: 4D -6.281977575 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.588483961 11.442864180 24.000173722 0.000000000 :1S 003: 1S -36.453153971 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.628866179 5.798997553 7.636749527 -15.971422578 :1S 004: 1S -36.456200876 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838148 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.607554 0.000000 8473.913366 8571.520920 :RTO002: 2 491.072286 0.000000 537553.489626 538044.561912 :RTO003: 3 14.975462 0.000000 304.059998 319.035461 :RTO004: 4 14.968853 0.000000 304.061371 319.030223 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3673472 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5399980 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902072 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7325920 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293746 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05353 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3076839 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413799 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901793 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326303 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294448 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012119 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000528 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000510 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001363 :DIS : CHARGE DISTANCE ( 0.0012119 for atom 1 spin 1) 0.0003177 :BIG check (qbig,qrms,qtot) 0.404D-03 0.389D-03 0.318D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.809597738435350E-009 20 :PLANE: INTERSTITIAL TOTAL 55.61170 DISTAN 0.191D-02 % :CHARG: CLM CHARGE TOTAL 1.27515 DISTAN 0.102D-01 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.247D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 206 :INFO : Bounds 0.104D+00 0.200D+00 0.850D+00 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 2.470 RED 0.964 PRED 0.108 NEXT 0.118 :INFO : DMIXM and Projections 0.104D+00 0.118D+00 :DIRP : |BROYD|= 0.454D-04 |PRATT|= 0.555D-03 ANGLE= 89.4 DEGREES :DIRB : |BROYD|= 0.122D-03 |PRATT|= 0.122D-02 ANGLE= 64.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3076946 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413740 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901821 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326308 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294447 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74517579 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 2.681 -2.340 -1.308 0.000 partial forces :FOR003: 3.ATOM 29.275 -28.529 -6.567 0.000 partial forces :FOR004: 4.ATOM 27.603 -11.162 -18.665 16.998 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.308 0.000 -2.340 partial forces :FCA003: 3.ATOM -6.567 0.000 -28.529 partial forces :FCA004: 4.ATOM -11.162 -18.665 16.998 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.308050041 0.000000000 -2.339990194 partial forces :FGL003: 3.ATOM -6.567425051 0.000000000 -28.529105470 partial forces :FGL004: 4.ATOM -11.161701633 -18.664970925 16.998159735 partial forces ------- LaTiO3.scf0 -------- --------- :ITE229:229. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23799E+00 :EFG001: EFG = -3.50681 *10**21 V / m**2 V20 TOT/SRF= 2.62480 0.06307 V22 TOT/SRF= -0.15524 -0.00982 V22M TOT/SRF= 1.98015 0.02640 V21 TOT/SRF= -0.02719 0.00391 V21M TOT/SRF= -0.29951 -0.01286 -1.67067 1.98015 -0.02719 -3.50681 0.00000 0.00000 1.98015 -1.36019 -0.29951 0.00000 0.44886 0.00000 -0.02719 -0.29951 3.03085 0.00000 0.00000 3.05794 MAIN DIRECTIONS OF THE EFG 1.0000 0.9326 -0.0420 -0.9278 1.0000 -0.0866 -0.0383 0.1258 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 43.0 :ETA001: ASYMM. ETA = 0.74400 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25893E+00 :EFG002: EFG = -10.88041 *10**21 V / m**2 V20 TOT/SRF= 1.56417 0.00579 V22 TOT/SRF= -2.58856 -0.00711 V22M TOT/SRF= -9.63569 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49163 -9.63569 0.00000 -10.88041 0.00000 0.00000 -9.63569 1.68548 0.00000 0.00000 9.07426 0.00000 0.00000 0.00000 1.80615 0.00000 0.00000 1.80615 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7668 0.0000 0.7668 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66800 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71735E+00 :EFG003: EFG = 1.41127 *10**21 V / m**2 V20 TOT/SRF= 1.22220 0.64243 V22 TOT/SRF= -0.14607 0.10653 V22M TOT/SRF= 0.15739 0.06213 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85170 0.15739 0.00000 -0.92036 0.00000 0.00000 0.15739 -0.55957 0.00000 0.00000 -0.49091 0.00000 0.00000 0.00000 1.41127 0.00000 0.00000 1.41127 MAIN DIRECTIONS OF THE EFG 1.0000 0.4362 0.0000 -0.4362 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.6 :ETA003: ASYMM. ETA = 0.30431 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71684E+00 :EFG004: EFG = -1.49352 *10**21 V / m**2 V20 TOT/SRF= 0.51304 0.15833 V22 TOT/SRF= 0.59548 0.29858 V22M TOT/SRF= -0.35941 0.05888 V21 TOT/SRF= 0.89943 0.55345 V21M TOT/SRF= 0.75029 -0.02924 0.29928 -0.35941 0.89943 1.41455 0.00000 0.00000 -0.35941 -0.89169 0.75029 0.00000 0.07897 0.00000 0.89943 0.75029 0.59241 0.00000 0.00000 -1.49352 MAIN DIRECTIONS OF THE EFG 0.7387 1.0000 0.4861 0.2102 -0.8097 1.0000 1.0000 -0.5685 -0.5693 :ANG004: ANGLE WITH OLD X-AXIS = 56.4 :ETA004: ASYMM. ETA = 0.89425 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.291545733 -3.052506570 9.828434118 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.321551524 -39.981919310 -30.556581551 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.444835786 -16.958660894 -26.284936063 32.965725481 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733483E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733483E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087560E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087560E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9166964E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9166964E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8139427E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8139427E-03 :DEN : DENSITY INTEGRAL = -29861.92414659 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92172 -0.92172 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31481 -0.31481 :VZERO:v0,v0c,v0x -1.81602 -0.92172 -0.89430 v5,v5c,v5x -1.81602 -0.92172 -0.89430 :VZERY:v0,v0c,v0x -1.23968 -0.31481 -0.92487 v5,v5c,v5x -1.23968 -0.31481 -0.92487 :VZERX:v0,v0c,v0x -1.85385 -0.95663 -0.89722 v5,v5c,v5x -1.85385 -0.95663 -0.89722 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5257 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 185 LOCAL ORBITAL :E1_0001: E( 1)= -1.7880 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 171 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 105 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6845 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 185 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3677 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 190 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 101 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6017 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 193 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6034 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 193 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4700835 -3.4697618 -3.4694651 -3.4691603 -1.7499422 :EIG00006: -1.7496112 -1.7451535 -1.7448478 -1.7348191 -1.7345737 :EIG00011: -1.7319439 -1.7300834 -1.7171100 -1.7146585 -1.7143084 :EIG00016: -1.7117520 -1.6526049 -1.6464293 -1.6449281 -1.6418781 :EIG00021: -0.7232781 -0.6789246 -0.6739537 -0.6598473 -0.6569292 :EIG00026: -0.6527103 -0.6378421 -0.6346980 -0.6219309 -0.6178877 :EIG00031: -0.6050802 -0.6032120 -0.4586284 -0.4569345 -0.4539543 :EIG00036: -0.4506323 -0.4391846 -0.4321592 -0.4301176 -0.4276779 :EIG00041: -0.4251639 -0.3979252 -0.3786979 -0.3765835 0.2628586 :EIG00046: 0.2636072 0.2749737 0.2884228 0.3220342 0.3242621 :EIG00051: 0.3265311 0.3512797 0.3529835 0.3566863 0.3612046 :EIG00056: 0.3640096 0.3748772 0.3795236 0.3854658 0.3903256 :EIG00061: 0.3952775 0.3982002 0.4058909 0.4258158 0.4463053 :EIG00066: 0.4507610 0.4537186 0.4666681 0.4717392 0.4741627 :EIG00071: 0.4911680 0.5031156 0.5074839 0.5100048 0.5154849 :EIG00076: 0.5198591 0.5318408 0.5421189 0.5468806 0.5503718 :EIG00081: 0.7720481 0.7753026 0.7807335 0.7973963 0.8555091 :EIG00086: 0.8655735 0.8794838 0.8838754 0.8910001 0.8921947 :EIG00091: 0.8953277 0.8959688 0.9012951 0.9025779 0.9047731 :EIG00096: 0.9106390 0.9124844 0.9152090 0.9175540 0.9203361 :EIG00101: 0.9205675 0.9226169 0.9237882 0.9256960 0.9261347 :EIG00106: 0.9294466 0.9318320 0.9320063 0.9336445 0.9349631 :EIG00111: 0.9354448 0.9367209 0.9379790 0.9408749 0.9416787 :EIG00116: 0.9426645 0.9442327 0.9465348 0.9488694 0.9563043 :EIG00121: 0.9574445 0.9706247 0.9786094 0.9802459 0.9875981 :EIG00126: 0.9973389 0.9981386 1.0031574 1.0155653 1.0240893 :EIG00131: 1.0615619 1.0707868 1.0829615 1.0845535 1.0888335 :EIG00136: 1.0959145 1.1121160 1.1208207 1.1396846 1.1682538 :EIG00141: 1.1741208 1.1854149 1.1870871 1.1897157 1.1984876 :EIG00146: 1.2025074 1.2134164 1.2177938 1.2202709 1.3605461 :EIG00151: 1.4330016 1.4346020 1.4929044 1.5251370 1.5647692 :EIG00156: 1.6579525 1.6630663 1.6922555 1.6976823 1.6988303 :EIG00161: 1.7074726 1.7125411 1.7271662 1.7558412 1.7775639 :EIG00166: 1.7824150 1.7872745 1.7910254 1.8018337 1.8268689 :EIG00171: 1.8410995 1.8625576 1.8735913 1.8864710 1.9159828 :EIG00176: 1.9336661 1.9500737 1.9567173 1.9665196 1.9915732 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.539907 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9454 1.4776 0.0375 1.9805 1.9820 1.9830 0.2421 0.2720 0.4941 0.2876 0.1818 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4385 5.7787 -1.7148 0.0502 -0.5983 0.0056 -0.5888 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: 0.0852 0.3531 0.1667 0.3701 1.4274 0.6195 0.0319 0.3995 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66947 1.97751 -1.33966 3.00913 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691813 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1682 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6388 4.9429 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4496 0.2776 0.4553 0.3540 0.4339 0.1635 0.4661 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48824 -9.61940 1.68367 1.80457 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732591 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0049 0.0171 0.0041 1.3392 1.3297 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6910 -0.6233 0.0427 -0.8102 0.0065 -1.2708 0.0018 -1.5262 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: 0.0141 0.3953 3.9622 0.4085 0.0106 0.6077 0.0023 0.5788 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55447 0.08564 -0.02190 0.57637 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729375 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3360 1.3361 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6255 0.0398 -0.8226 0.0061 -1.2967 0.0017 -1.5555 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: 0.0142 0.3913 3.9642 0.4095 0.0097 0.5922 0.0021 0.5598 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06648 -0.43014 -0.45469 0.38820 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.060079 :SUM : SUM OF EIGENVALUES = -75.081043864 :XSUM : SUM OF EIGENVALUES = -107.133609958 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24029635495 Phidc= 5.37678787079 Eimp-TrlogGimp= 2.25071618131 Tr(Sigma*G)/2-Phidc= -4.13649151584 = 8.73541061302 sum_i Sigma_oo(i)*n(i)/2= 4.40567145535 *n/2= 4.69684498304 :EORB -1.21610618177 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638666546 Ry :2S 001: 2S -38.327636471 Ry :2PP001: 2P* -31.795995381 Ry :2P 001: 2P -31.371925630 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.173139597 0.696301648 -11.151421993 0.000000000 :1S 002: 1S -2844.608997348 Ry :2S 002: 2S -451.593834605 Ry :2PP002: 2P* -425.808094787 Ry :2P 002: 2P -395.442763901 Ry :3S 002: 3S -95.598143036 Ry :3PP002: 3P* -84.732206462 Ry :3P 002: 3P -78.813691413 Ry :3DD002: 3D* -59.791986393 Ry :3D 002: 3D -58.525816281 Ry :4S 002: 4S -18.303288396 Ry :4PP002: 4P* -14.306444192 Ry :4P 002: 4P -13.048632858 Ry :4DD002: 4D* -6.500115084 Ry :4D 002: 4D -6.281978424 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.588255230 11.445659155 23.998587515 0.000000000 :1S 003: 1S -36.453154654 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.627097492 5.799368108 7.633585528 -15.970737695 :1S 004: 1S -36.456201549 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838148 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.607454 0.000000 8473.913362 8571.520816 :RTO002: 2 491.071278 0.000000 537553.489986 538044.561264 :RTO003: 3 14.975464 0.000000 304.060000 319.035464 :RTO004: 4 14.968866 0.000000 304.061369 319.030235 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3673461 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5399067 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901947 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7325913 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293751 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05312 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3076946 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413740 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901821 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326308 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294447 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012902 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000460 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000510 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001366 :DIS : CHARGE DISTANCE ( 0.0012902 for atom 1 spin 1) 0.0003321 :BIG check (qbig,qrms,qtot) 0.430D-03 0.413D-03 0.332D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.117582849280302E-009 20 :PLANE: INTERSTITIAL TOTAL 55.61167 DISTAN 0.201D-02 % :CHARG: CLM CHARGE TOTAL 1.27515 DISTAN 0.108D-01 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.243D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 207 :INFO : Bounds 0.984D-01 0.200D+00 0.880D+00 0.984D-01 :DIRM : MEMORY 8/8 RESCALE 2.434 RED 1.053 PRED 0.118 NEXT 0.114 :INFO : DMIXM and Projections 0.984D-01 0.114D+00 :DIRP : |BROYD|= 0.781D-04 |PRATT|= 0.547D-03 ANGLE= 30.6 DEGREES :DIRB : |BROYD|= 0.162D-03 |PRATT|= 0.122D-02 ANGLE= 58.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3077895 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413672 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901688 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326322 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294422 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74513383 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 2.702 -2.356 -1.323 0.000 partial forces :FOR003: 3.ATOM 29.280 -28.536 -6.558 0.000 partial forces :FOR004: 4.ATOM 27.590 -11.159 -18.651 16.995 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.323 0.000 -2.356 partial forces :FCA003: 3.ATOM -6.558 0.000 -28.536 partial forces :FCA004: 4.ATOM -11.159 -18.651 16.995 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.322987875 0.000000000 -2.356204922 partial forces :FGL003: 3.ATOM -6.557994036 0.000000000 -28.536260155 partial forces :FGL004: 4.ATOM -11.159292786 -18.651350535 16.994987786 partial forces ------- LaTiO3.scf0 -------- --------- :ITE230:230. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23799E+00 :EFG001: EFG = -3.50666 *10**21 V / m**2 V20 TOT/SRF= 2.62460 0.06307 V22 TOT/SRF= -0.15515 -0.00981 V22M TOT/SRF= 1.98012 0.02640 V21 TOT/SRF= -0.02716 0.00391 V21M TOT/SRF= -0.29954 -0.01286 -1.67046 1.98012 -0.02716 -3.50666 0.00000 0.00000 1.98012 -1.36017 -0.29954 0.00000 0.44894 0.00000 -0.02716 -0.29954 3.03063 0.00000 0.00000 3.05772 MAIN DIRECTIONS OF THE EFG 1.0000 0.9327 -0.0420 -0.9278 1.0000 -0.0866 -0.0384 0.1258 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 43.0 :ETA001: ASYMM. ETA = 0.74395 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25893E+00 :EFG002: EFG = -10.88041 *10**21 V / m**2 V20 TOT/SRF= 1.56419 0.00579 V22 TOT/SRF= -2.58872 -0.00711 V22M TOT/SRF= -9.63565 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49180 -9.63565 0.00000 -10.88041 0.00000 0.00000 -9.63565 1.68564 0.00000 0.00000 9.07425 0.00000 0.00000 0.00000 1.80617 0.00000 0.00000 1.80617 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7668 0.0000 0.7668 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66800 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71735E+00 :EFG003: EFG = 1.41150 *10**21 V / m**2 V20 TOT/SRF= 1.22240 0.64243 V22 TOT/SRF= -0.14586 0.10653 V22M TOT/SRF= 0.15740 0.06213 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85161 0.15740 0.00000 -0.92034 0.00000 0.00000 0.15740 -0.55989 0.00000 0.00000 -0.49116 0.00000 0.00000 0.00000 1.41150 0.00000 0.00000 1.41150 MAIN DIRECTIONS OF THE EFG 1.0000 0.4367 0.0000 -0.4367 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.6 :ETA003: ASYMM. ETA = 0.30406 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71684E+00 :EFG004: EFG = -1.49346 *10**21 V / m**2 V20 TOT/SRF= 0.51310 0.15833 V22 TOT/SRF= 0.59556 0.29858 V22M TOT/SRF= -0.35929 0.05888 V21 TOT/SRF= 0.89944 0.55345 V21M TOT/SRF= 0.75024 -0.02924 0.29932 -0.35929 0.89944 1.41463 0.00000 0.00000 -0.35929 -0.89180 0.75024 0.00000 0.07883 0.00000 0.89944 0.75024 0.59248 0.00000 0.00000 -1.49346 MAIN DIRECTIONS OF THE EFG 0.7387 1.0000 0.4860 0.2102 -0.8096 1.0000 1.0000 -0.5686 -0.5692 :ANG004: ANGLE WITH OLD X-AXIS = 56.4 :ETA004: ASYMM. ETA = 0.89443 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.270025322 -3.077234360 9.798165583 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.314792828 -39.978220351 -30.550290914 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.433930480 -16.953944506 -26.273510627 32.962227533 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733473E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733473E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087572E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087572E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9166816E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9166816E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8139401E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8139401E-03 :DEN : DENSITY INTEGRAL = -29861.92282238 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92172 -0.92172 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31481 -0.31481 :VZERO:v0,v0c,v0x -1.81602 -0.92172 -0.89430 v5,v5c,v5x -1.81602 -0.92172 -0.89430 :VZERY:v0,v0c,v0x -1.23968 -0.31481 -0.92487 v5,v5c,v5x -1.23968 -0.31481 -0.92487 :VZERX:v0,v0c,v0x -1.85385 -0.95663 -0.89722 v5,v5c,v5x -1.85385 -0.95663 -0.89722 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5257 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= -1.7880 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 170 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 184 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3677 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 187 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6017 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 193 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6034 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 197 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4700854 -3.4697637 -3.4694670 -3.4691622 -1.7499422 :EIG00006: -1.7496112 -1.7451534 -1.7448478 -1.7348206 -1.7345752 :EIG00011: -1.7319455 -1.7300850 -1.7171133 -1.7146618 -1.7143117 :EIG00016: -1.7117554 -1.6526080 -1.6464324 -1.6449312 -1.6418813 :EIG00021: -0.7232779 -0.6789232 -0.6739524 -0.6598462 -0.6569270 :EIG00026: -0.6527091 -0.6378418 -0.6346969 -0.6219300 -0.6178852 :EIG00031: -0.6050794 -0.6032095 -0.4586302 -0.4569364 -0.4539561 :EIG00036: -0.4506343 -0.4391870 -0.4321609 -0.4301194 -0.4276795 :EIG00041: -0.4251655 -0.3979267 -0.3786994 -0.3765851 0.2628598 :EIG00046: 0.2636081 0.2749744 0.2884252 0.3220347 0.3242636 :EIG00051: 0.3265319 0.3512808 0.3529845 0.3566870 0.3612052 :EIG00056: 0.3640107 0.3748788 0.3795247 0.3854664 0.3903271 :EIG00061: 0.3952793 0.3982013 0.4058920 0.4258185 0.4463076 :EIG00066: 0.4507636 0.4537207 0.4666698 0.4717421 0.4741640 :EIG00071: 0.4911702 0.5031172 0.5074858 0.5100054 0.5154855 :EIG00076: 0.5198595 0.5318418 0.5421201 0.5468824 0.5503733 :EIG00081: 0.7720475 0.7753024 0.7807331 0.7973957 0.8555087 :EIG00086: 0.8655717 0.8794827 0.8838741 0.8909977 0.8921929 :EIG00091: 0.8953251 0.8959660 0.9012921 0.9025757 0.9047693 :EIG00096: 0.9106355 0.9124810 0.9152050 0.9175498 0.9203323 :EIG00101: 0.9205634 0.9226129 0.9237843 0.9256928 0.9261305 :EIG00106: 0.9294428 0.9318280 0.9320025 0.9336410 0.9349589 :EIG00111: 0.9354407 0.9367172 0.9379748 0.9408713 0.9416751 :EIG00116: 0.9426606 0.9442285 0.9465310 0.9488664 0.9563020 :EIG00121: 0.9574422 0.9706228 0.9786086 0.9802452 0.9875972 :EIG00126: 0.9973379 0.9981373 1.0031569 1.0155645 1.0240889 :EIG00131: 1.0615623 1.0707865 1.0829612 1.0845527 1.0888326 :EIG00136: 1.0959140 1.1121153 1.1208195 1.1396839 1.1682530 :EIG00141: 1.1741198 1.1854140 1.1870865 1.1897149 1.1984867 :EIG00146: 1.2025067 1.2134154 1.2177928 1.2202700 1.3605467 :EIG00151: 1.4330023 1.4346027 1.4929048 1.5251376 1.5647698 :EIG00156: 1.6579534 1.6630666 1.6922565 1.6976832 1.6988312 :EIG00161: 1.7074737 1.7125419 1.7271670 1.7558423 1.7775649 :EIG00166: 1.7824158 1.7872752 1.7910263 1.8018346 1.8268696 :EIG00171: 1.8410996 1.8625583 1.8735919 1.8864716 1.9159835 :EIG00176: 1.9336670 1.9500748 1.9567182 1.9665209 1.9915740 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.539947 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4776 0.0375 1.9805 1.9820 1.9830 0.2421 0.2720 0.4941 0.2876 0.1818 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4385 5.7787 -1.7148 0.0502 -0.5983 0.0056 -0.5888 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: 0.0852 0.3531 0.1667 0.3701 1.4274 0.6195 0.0319 0.3995 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66956 1.97760 -1.33977 3.00932 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691875 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1682 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6388 4.9430 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4496 0.2776 0.4553 0.3540 0.4339 0.1635 0.4661 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48827 -9.61940 1.68361 1.80466 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732568 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0049 0.0171 0.0041 1.3392 1.3297 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6910 -0.6233 0.0427 -0.8102 0.0065 -1.2708 0.0018 -1.5262 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: 0.0141 0.3953 3.9622 0.4085 0.0106 0.6077 0.0023 0.5788 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55448 0.08564 -0.02188 0.57636 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729373 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3360 1.3361 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6255 0.0398 -0.8226 0.0061 -1.2967 0.0017 -1.5555 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: 0.0142 0.3913 3.9642 0.4095 0.0097 0.5922 0.0021 0.5598 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06648 -0.43015 -0.45469 0.38821 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.060096 :SUM : SUM OF EIGENVALUES = -75.081025458 :XSUM : SUM OF EIGENVALUES = -107.133509004 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24029635495 Phidc= 5.37678787079 Eimp-TrlogGimp= 2.25071618131 Tr(Sigma*G)/2-Phidc= -4.13649151584 = 8.73541061302 sum_i Sigma_oo(i)*n(i)/2= 4.40567145535 *n/2= 4.69684498304 :EORB -1.21610618177 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638670446 Ry :2S 001: 2S -38.327639921 Ry :2PP001: 2P* -31.795998896 Ry :2P 001: 2P -31.371929141 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.151006287 0.714262926 -11.128107193 0.000000000 :1S 002: 1S -2844.609006310 Ry :2S 002: 2S -451.593842419 Ry :2PP002: 2P* -425.808102802 Ry :2P 002: 2P -395.442771843 Ry :3S 002: 3S -95.598149584 Ry :3PP002: 3P* -84.732213074 Ry :3P 002: 3P -78.813697966 Ry :3DD002: 3D* -59.791993085 Ry :3D 002: 3D -58.525822952 Ry :4S 002: 4S -18.303294039 Ry :4PP002: 4P* -14.306449824 Ry :4P 002: 4P -13.048638465 Ry :4DD002: 4D* -6.500120614 Ry :4D 002: 4D -6.281983926 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.588397153 11.445391631 23.998872339 0.000000000 :1S 003: 1S -36.453150545 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.625759019 5.798933174 7.631648888 -15.970260121 :1S 004: 1S -36.456202868 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838148 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.607432 0.000000 8473.913367 8571.520800 :RTO002: 2 491.076968 0.000000 537553.490284 538044.567251 :RTO003: 3 14.975303 0.000000 304.060000 319.035303 :RTO004: 4 14.968849 0.000000 304.061369 319.030218 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3673369 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5399469 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902567 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7325683 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293727 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05341 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3077895 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413672 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901688 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326322 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294422 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012486 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000770 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000793 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001375 :DIS : CHARGE DISTANCE ( 0.0012486 for atom 1 spin 1) 0.0003360 :BIG check (qbig,qrms,qtot) 0.416D-03 0.401D-03 0.336D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.828103782154032E-009 20 :PLANE: INTERSTITIAL TOTAL 55.61182 DISTAN 0.191D-02 % :CHARG: CLM CHARGE TOTAL 1.27515 DISTAN 0.105D-01 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.240D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 208 :INFO : Bounds 0.102D+00 0.200D+00 0.250D+01 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 2.404 RED 0.968 PRED 0.114 NEXT 0.040 :INFO : DMIXM and Projections 0.102D+00 0.400D-01 :DIRP : |BROYD|= 0.286D-03 |PRATT|= 0.531D-03 ANGLE= 114.9 DEGREES :DIRB : |BROYD|= 0.740D-03 |PRATT|= 0.122D-02 ANGLE= 90.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3076849 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413880 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901375 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326466 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294533 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74512568 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 2.712 -2.363 -1.330 0.000 partial forces :FOR003: 3.ATOM 29.275 -28.533 -6.551 0.000 partial forces :FOR004: 4.ATOM 27.580 -11.155 -18.642 16.992 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.330 0.000 -2.363 partial forces :FCA003: 3.ATOM -6.551 0.000 -28.533 partial forces :FCA004: 4.ATOM -11.155 -18.642 16.992 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.329941610 0.000000000 -2.362971434 partial forces :FGL003: 3.ATOM -6.551418575 0.000000000 -28.532828720 partial forces :FGL004: 4.ATOM -11.155011332 -18.641861739 16.991967412 partial forces ------- LaTiO3.scf0 -------- --------- :ITE231:231. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23799E+00 :EFG001: EFG = -3.50263 *10**21 V / m**2 V20 TOT/SRF= 2.62359 0.06304 V22 TOT/SRF= -0.15713 -0.00985 V22M TOT/SRF= 1.97669 0.02632 V21 TOT/SRF= -0.02904 0.00388 V21M TOT/SRF= -0.29664 -0.01281 -1.67185 1.97669 -0.02904 -3.50263 0.00000 0.00000 1.97669 -1.35760 -0.29664 0.00000 0.44641 0.00000 -0.02904 -0.29664 3.02946 0.00000 0.00000 3.05621 MAIN DIRECTIONS OF THE EFG 1.0000 0.9314 -0.0421 -0.9267 1.0000 -0.0861 -0.0376 0.1253 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 43.0 :ETA001: ASYMM. ETA = 0.74510 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25892E+00 :EFG002: EFG = -10.88139 *10**21 V / m**2 V20 TOT/SRF= 1.56471 0.00579 V22 TOT/SRF= -2.58869 -0.00711 V22M TOT/SRF= -9.63635 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49207 -9.63635 0.00000 -10.88139 0.00000 0.00000 -9.63635 1.68530 0.00000 0.00000 9.07462 0.00000 0.00000 0.00000 1.80677 0.00000 0.00000 1.80677 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7668 0.0000 0.7668 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66792 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71735E+00 :EFG003: EFG = 1.41180 *10**21 V / m**2 V20 TOT/SRF= 1.22265 0.64248 V22 TOT/SRF= -0.14557 0.10653 V22M TOT/SRF= 0.15742 0.06214 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85147 0.15742 0.00000 -0.92031 0.00000 0.00000 0.15742 -0.56033 0.00000 0.00000 -0.49149 0.00000 0.00000 0.00000 1.41180 0.00000 0.00000 1.41180 MAIN DIRECTIONS OF THE EFG 1.0000 0.4373 0.0000 -0.4373 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.6 :ETA003: ASYMM. ETA = 0.30374 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71684E+00 :EFG004: EFG = -1.49352 *10**21 V / m**2 V20 TOT/SRF= 0.51343 0.15832 V22 TOT/SRF= 0.59608 0.29857 V22M TOT/SRF= -0.35909 0.05889 V21 TOT/SRF= 0.89962 0.55344 V21M TOT/SRF= 0.74996 -0.02922 0.29965 -0.35909 0.89962 1.41509 0.00000 0.00000 -0.35909 -0.89251 0.74996 0.00000 0.07843 0.00000 0.89962 0.74996 0.59286 0.00000 0.00000 -1.49352 MAIN DIRECTIONS OF THE EFG 0.7389 1.0000 0.4856 0.2100 -0.8093 1.0000 1.0000 -0.5689 -0.5689 :ANG004: ANGLE WITH OLD X-AXIS = 56.4 :ETA004: ASYMM. ETA = 0.89498 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.561614930 -3.492899833 9.967314618 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.345465573 -40.008945838 -30.560598107 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.466350837 -16.968999173 -26.306028758 32.973246374 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733406E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733406E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087712E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087712E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9165310E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9165310E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8138857E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8138857E-03 :DEN : DENSITY INTEGRAL = -29861.91691678 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92172 -0.92172 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31480 -0.31480 :VZERO:v0,v0c,v0x -1.81602 -0.92172 -0.89430 v5,v5c,v5x -1.81602 -0.92172 -0.89430 :VZERY:v0,v0c,v0x -1.23967 -0.31480 -0.92487 v5,v5c,v5x -1.23967 -0.31480 -0.92487 :VZERX:v0,v0c,v0x -1.85385 -0.95663 -0.89722 v5,v5c,v5x -1.85385 -0.95663 -0.89722 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5257 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 185 LOCAL ORBITAL :E1_0001: E( 1)= -1.7880 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 168 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 183 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3677 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 196 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 101 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6017 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 194 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6034 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 197 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4700854 -3.4697636 -3.4694670 -3.4691621 -1.7499350 :EIG00006: -1.7496042 -1.7451466 -1.7448408 -1.7348132 -1.7345725 :EIG00011: -1.7319360 -1.7300781 -1.7171280 -1.7146721 -1.7143287 :EIG00016: -1.7117698 -1.6526256 -1.6464500 -1.6449490 -1.6418991 :EIG00021: -0.7232807 -0.6789256 -0.6739563 -0.6598504 -0.6569318 :EIG00026: -0.6527132 -0.6378433 -0.6346983 -0.6219316 -0.6178885 :EIG00031: -0.6050799 -0.6032118 -0.4586432 -0.4569502 -0.4539708 :EIG00036: -0.4506490 -0.4392020 -0.4321754 -0.4301338 -0.4276942 :EIG00041: -0.4251790 -0.3979384 -0.3787118 -0.3765975 0.2628581 :EIG00046: 0.2636068 0.2749743 0.2884189 0.3220377 0.3242602 :EIG00051: 0.3265325 0.3512785 0.3529823 0.3566858 0.3612042 :EIG00056: 0.3640078 0.3748754 0.3795225 0.3854635 0.3903260 :EIG00061: 0.3952743 0.3981990 0.4058909 0.4258152 0.4463046 :EIG00066: 0.4507585 0.4537178 0.4666675 0.4717387 0.4741615 :EIG00071: 0.4911678 0.5031150 0.5074837 0.5100042 0.5154848 :EIG00076: 0.5198580 0.5318402 0.5421188 0.5468791 0.5503719 :EIG00081: 0.7720413 0.7752984 0.7807381 0.7974006 0.8555058 :EIG00086: 0.8655685 0.8794746 0.8838675 0.8909842 0.8921861 :EIG00091: 0.8953133 0.8959543 0.9012773 0.9025686 0.9047517 :EIG00096: 0.9106191 0.9124646 0.9151876 0.9175313 0.9203151 :EIG00101: 0.9205446 0.9225942 0.9237660 0.9256768 0.9261125 :EIG00106: 0.9294254 0.9318105 0.9319848 0.9336279 0.9349405 :EIG00111: 0.9354234 0.9367005 0.9379566 0.9408547 0.9416582 :EIG00116: 0.9426432 0.9442112 0.9465137 0.9488533 0.9562940 :EIG00121: 0.9574290 0.9706113 0.9786076 0.9802438 0.9875927 :EIG00126: 0.9973310 0.9981270 1.0031498 1.0155570 1.0240792 :EIG00131: 1.0615561 1.0707776 1.0829517 1.0845459 1.0888213 :EIG00136: 1.0959054 1.1121085 1.1208098 1.1396773 1.1682423 :EIG00141: 1.1741082 1.1854164 1.1870774 1.1897195 1.1984794 :EIG00146: 1.2024983 1.2134049 1.2177831 1.2202591 1.3605411 :EIG00151: 1.4329978 1.4345971 1.4928994 1.5251317 1.5647638 :EIG00156: 1.6579467 1.6630614 1.6922531 1.6976792 1.6988267 :EIG00161: 1.7074703 1.7125379 1.7271611 1.7558419 1.7775627 :EIG00166: 1.7824100 1.7872710 1.7910228 1.8018321 1.8268641 :EIG00171: 1.8410958 1.8625539 1.8735869 1.8864665 1.9159777 :EIG00176: 1.9336610 1.9500725 1.9567127 1.9665173 1.9915708 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.539956 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4776 0.0375 1.9805 1.9820 1.9830 0.2421 0.2720 0.4941 0.2876 0.1818 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4385 5.7787 -1.7148 0.0502 -0.5983 0.0056 -0.5888 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: 0.0852 0.3531 0.1667 0.3701 1.4274 0.6195 0.0319 0.3995 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66944 1.97854 -1.34034 3.00977 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691870 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1683 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9429 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4496 0.2776 0.4553 0.3540 0.4338 0.1635 0.4661 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48844 -9.61925 1.68374 1.80470 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732567 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0049 0.0171 0.0041 1.3392 1.3297 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6910 -0.6233 0.0427 -0.8102 0.0065 -1.2708 0.0018 -1.5263 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: 0.0141 0.3953 3.9622 0.4085 0.0106 0.6077 0.0023 0.5787 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55441 0.08567 -0.02172 0.57613 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729371 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3360 1.3361 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6255 0.0398 -0.8226 0.0061 -1.2967 0.0017 -1.5555 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: 0.0142 0.3913 3.9642 0.4095 0.0097 0.5922 0.0021 0.5598 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06634 -0.43015 -0.45450 0.38815 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.060178 :SUM : SUM OF EIGENVALUES = -75.081667859 :XSUM : SUM OF EIGENVALUES = -107.134381518 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24029635495 Phidc= 5.37678787079 Eimp-TrlogGimp= 2.25071618131 Tr(Sigma*G)/2-Phidc= -4.13649151584 = 8.73541061302 sum_i Sigma_oo(i)*n(i)/2= 4.40567145535 *n/2= 4.69684498304 :EORB -1.21610618177 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638690817 Ry :2S 001: 2S -38.327650912 Ry :2PP001: 2P* -31.796011137 Ry :2P 001: 2P -31.371941296 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.319357521 1.103669154 -11.265423609 0.000000000 :1S 002: 1S -2844.609042997 Ry :2S 002: 2S -451.593871823 Ry :2PP002: 2P* -425.808133552 Ry :2P 002: 2P -395.442802109 Ry :3S 002: 3S -95.598171033 Ry :3PP002: 3P* -84.732234896 Ry :3P 002: 3P -78.813719491 Ry :3DD002: 3D* -59.792015373 Ry :3D 002: 3D -58.525845122 Ry :4S 002: 4S -18.303314394 Ry :4PP002: 4P* -14.306470364 Ry :4P 002: 4P -13.048659180 Ry :4DD002: 4D* -6.500141558 Ry :4D 002: 4D -6.282004907 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.581954604 11.457577932 23.985917088 0.000000000 :1S 003: 1S -36.453154030 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.632623742 5.796018163 7.636080803 -15.977205980 :1S 004: 1S -36.456219385 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838149 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.607448 0.000000 8473.913505 8571.520953 :RTO002: 2 491.075605 0.000000 537553.491509 538044.567114 :RTO003: 3 14.975397 0.000000 304.060015 319.035413 :RTO004: 4 14.968892 0.000000 304.061404 319.030296 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3673505 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5399561 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902519 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7325674 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293711 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05342 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3076849 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413880 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901375 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326466 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294533 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012397 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001117 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000855 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001099 :DIS : CHARGE DISTANCE ( 0.0012397 for atom 1 spin 1) 0.0003313 :BIG check (qbig,qrms,qtot) 0.413D-03 0.398D-03 0.331D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.997786673393037E-009 20 :PLANE: INTERSTITIAL TOTAL 55.61125 DISTAN 0.197D-02 % :CHARG: CLM CHARGE TOTAL 1.27515 DISTAN 0.103D-01 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.232D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 209 :INFO : Bounds 0.102D+00 0.200D+00 0.166D+01 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 2.320 RED 0.995 PRED 0.040 NEXT 0.060 :INFO : DMIXM and Projections 0.102D+00 0.601D-01 :DIRP : |BROYD|= 0.395D-03 |PRATT|= 0.530D-03 ANGLE= 124.6 DEGREES :DIRB : |BROYD|= 0.108D-02 |PRATT|= 0.121D-02 ANGLE= 124.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3074126 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5414366 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901486 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326441 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294588 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74503343 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 2.719 -2.389 -1.298 0.000 partial forces :FOR003: 3.ATOM 29.299 -28.551 -6.575 0.000 partial forces :FOR004: 4.ATOM 27.609 -11.173 -18.670 16.996 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.298 0.000 -2.389 partial forces :FCA003: 3.ATOM -6.575 0.000 -28.551 partial forces :FCA004: 4.ATOM -11.173 -18.670 16.996 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.298108991 0.000000000 -2.389230679 partial forces :FGL003: 3.ATOM -6.574681019 0.000000000 -28.551367906 partial forces :FGL004: 4.ATOM -11.172981010 -18.669947955 16.996040394 partial forces ------- LaTiO3.scf0 -------- --------- :ITE232:232. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23799E+00 :EFG001: EFG = -3.50616 *10**21 V / m**2 V20 TOT/SRF= 2.62581 0.06311 V22 TOT/SRF= -0.15636 -0.00983 V22M TOT/SRF= 1.97894 0.02639 V21 TOT/SRF= -0.02850 0.00390 V21M TOT/SRF= -0.29791 -0.01284 -1.67237 1.97894 -0.02850 -3.50616 0.00000 0.00000 1.97894 -1.35966 -0.29791 0.00000 0.44722 0.00000 -0.02850 -0.29791 3.03203 0.00000 0.00000 3.05893 MAIN DIRECTIONS OF THE EFG 1.0000 0.9320 -0.0421 -0.9272 1.0000 -0.0863 -0.0379 0.1255 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 43.0 :ETA001: ASYMM. ETA = 0.74489 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25891E+00 :EFG002: EFG = -10.88190 *10**21 V / m**2 V20 TOT/SRF= 1.56517 0.00580 V22 TOT/SRF= -2.58800 -0.00711 V22M TOT/SRF= -9.63679 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49165 -9.63679 0.00000 -10.88190 0.00000 0.00000 -9.63679 1.68435 0.00000 0.00000 9.07460 0.00000 0.00000 0.00000 1.80730 0.00000 0.00000 1.80730 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7669 0.0000 0.7669 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66783 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71735E+00 :EFG003: EFG = 1.41155 *10**21 V / m**2 V20 TOT/SRF= 1.22244 0.64245 V22 TOT/SRF= -0.14548 0.10654 V22M TOT/SRF= 0.15736 0.06214 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85126 0.15736 0.00000 -0.92009 0.00000 0.00000 0.15736 -0.56029 0.00000 0.00000 -0.49146 0.00000 0.00000 0.00000 1.41155 0.00000 0.00000 1.41155 MAIN DIRECTIONS OF THE EFG 1.0000 0.4374 0.0000 -0.4374 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.6 :ETA003: ASYMM. ETA = 0.30365 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71683E+00 :EFG004: EFG = -1.49350 *10**21 V / m**2 V20 TOT/SRF= 0.51331 0.15832 V22 TOT/SRF= 0.59635 0.29858 V22M TOT/SRF= -0.35914 0.05889 V21 TOT/SRF= 0.89957 0.55343 V21M TOT/SRF= 0.74977 -0.02922 0.29999 -0.35914 0.89957 1.41501 0.00000 0.00000 -0.35914 -0.89270 0.74977 0.00000 0.07849 0.00000 0.89957 0.74977 0.59272 0.00000 0.00000 -1.49350 MAIN DIRECTIONS OF THE EFG 0.7392 1.0000 0.4855 0.2099 -0.8093 1.0000 1.0000 -0.5693 -0.5687 :ANG004: ANGLE WITH OLD X-AXIS = 56.4 :ETA004: ASYMM. ETA = 0.89489 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.661211365 -3.259640775 10.150673366 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.352211953 -40.008396984 -30.572429071 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.496635591 -16.978322586 -26.340904214 32.982376770 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733536E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733536E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087755E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087755E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9165913E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9165913E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8138217E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8138217E-03 :DEN : DENSITY INTEGRAL = -29861.92157981 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92171 -0.92171 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31480 -0.31480 :VZERO:v0,v0c,v0x -1.81600 -0.92171 -0.89429 v5,v5c,v5x -1.81600 -0.92171 -0.89429 :VZERY:v0,v0c,v0x -1.23966 -0.31480 -0.92486 v5,v5c,v5x -1.23966 -0.31480 -0.92486 :VZERX:v0,v0c,v0x -1.85383 -0.95662 -0.89721 v5,v5c,v5x -1.85383 -0.95662 -0.89721 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5256 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 185 LOCAL ORBITAL :E1_0001: E( 1)= -1.7879 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 173 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 186 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3677 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 191 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 99 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6017 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 195 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6034 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 195 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4700465 -3.4697248 -3.4694281 -3.4691232 -1.7499155 :EIG00006: -1.7495845 -1.7451266 -1.7448208 -1.7347815 -1.7345383 :EIG00011: -1.7319053 -1.7300458 -1.7170721 -1.7146198 -1.7142711 :EIG00016: -1.7117134 -1.6526273 -1.6464501 -1.6449507 -1.6419007 :EIG00021: -0.7232861 -0.6789295 -0.6739596 -0.6598533 -0.6569341 :EIG00026: -0.6527161 -0.6378488 -0.6347028 -0.6219361 -0.6178904 :EIG00031: -0.6050843 -0.6032136 -0.4586470 -0.4569527 -0.4539736 :EIG00036: -0.4506514 -0.4392055 -0.4321786 -0.4301371 -0.4276970 :EIG00041: -0.4251811 -0.3979410 -0.3787151 -0.3766009 0.2628564 :EIG00046: 0.2636027 0.2749737 0.2884233 0.3220373 0.3242654 :EIG00051: 0.3265343 0.3512747 0.3529780 0.3566816 0.3612009 :EIG00056: 0.3640062 0.3748754 0.3795219 0.3854618 0.3903228 :EIG00061: 0.3952744 0.3981976 0.4058859 0.4258155 0.4463032 :EIG00066: 0.4507601 0.4537146 0.4666635 0.4717358 0.4741572 :EIG00071: 0.4911640 0.5031105 0.5074798 0.5099989 0.5154797 :EIG00076: 0.5198526 0.5318351 0.5421141 0.5468764 0.5503673 :EIG00081: 0.7720633 0.7753179 0.7807536 0.7974192 0.8555224 :EIG00086: 0.8655883 0.8794885 0.8838847 0.8909874 0.8921977 :EIG00091: 0.8953242 0.8959644 0.9012815 0.9025753 0.9047533 :EIG00096: 0.9106211 0.9124693 0.9151899 0.9175335 0.9203161 :EIG00101: 0.9205458 0.9225963 0.9237686 0.9256876 0.9261156 :EIG00106: 0.9294281 0.9318135 0.9319868 0.9336334 0.9349433 :EIG00111: 0.9354267 0.9367082 0.9379588 0.9408579 0.9416615 :EIG00116: 0.9426474 0.9442145 0.9465187 0.9488693 0.9563092 :EIG00121: 0.9574326 0.9706226 0.9786196 0.9802552 0.9876137 :EIG00126: 0.9973408 0.9981327 1.0031554 1.0155753 1.0240768 :EIG00131: 1.0615530 1.0707740 1.0829484 1.0845705 1.0888262 :EIG00136: 1.0959052 1.1121123 1.1208189 1.1396811 1.1682390 :EIG00141: 1.1741044 1.1854303 1.1870753 1.1897332 1.1984893 :EIG00146: 1.2025140 1.2134040 1.2177812 1.2202565 1.3605376 :EIG00151: 1.4329931 1.4345928 1.4928955 1.5251286 1.5647613 :EIG00156: 1.6579435 1.6630557 1.6922515 1.6976788 1.6988262 :EIG00161: 1.7074694 1.7125370 1.7271564 1.7558395 1.7775623 :EIG00166: 1.7824072 1.7872720 1.7910223 1.8018337 1.8268633 :EIG00171: 1.8410996 1.8625545 1.8735874 1.8864656 1.9159790 :EIG00176: 1.9336612 1.9500719 1.9567128 1.9665135 1.9915704 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.539880 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4775 0.0375 1.9805 1.9820 1.9830 0.2421 0.2720 0.4940 0.2876 0.1818 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4385 5.7788 -1.7148 0.0502 -0.5983 0.0056 -0.5888 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: 0.0852 0.3531 0.1667 0.3701 1.4273 0.6195 0.0319 0.3995 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66874 1.97717 -1.33941 3.00815 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691901 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1683 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9430 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4496 0.2776 0.4553 0.3540 0.4339 0.1635 0.4661 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48851 -9.61922 1.68354 1.80497 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732554 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0049 0.0171 0.0041 1.3392 1.3297 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6909 -0.6233 0.0427 -0.8102 0.0065 -1.2708 0.0018 -1.5262 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: 0.0141 0.3953 3.9622 0.4085 0.0106 0.6077 0.0023 0.5788 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55414 0.08566 -0.02127 0.57541 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729409 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3360 1.3361 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6255 0.0398 -0.8226 0.0061 -1.2967 0.0017 -1.5555 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: 0.0142 0.3913 3.9642 0.4095 0.0097 0.5922 0.0021 0.5599 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06630 -0.43025 -0.45426 0.38796 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.059798 :SUM : SUM OF EIGENVALUES = -75.081055394 :XSUM : SUM OF EIGENVALUES = -107.133516669 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24029635495 Phidc= 5.37678787079 Eimp-TrlogGimp= 2.25071618131 Tr(Sigma*G)/2-Phidc= -4.13649151584 = 8.73541061302 sum_i Sigma_oo(i)*n(i)/2= 4.40567145535 *n/2= 4.69684498304 :EORB -1.21610618177 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638613087 Ry :2S 001: 2S -38.327590088 Ry :2PP001: 2P* -31.795948286 Ry :2P 001: 2P -31.371878578 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.461076711 0.903301881 -11.425424504 0.000000000 :1S 002: 1S -2844.609035876 Ry :2S 002: 2S -451.593864240 Ry :2PP002: 2P* -425.808126069 Ry :2P 002: 2P -395.442794591 Ry :3S 002: 3S -95.598162944 Ry :3PP002: 3P* -84.732226818 Ry :3P 002: 3P -78.813711428 Ry :3DD002: 3D* -59.792007322 Ry :3D 002: 3D -58.525837070 Ry :4S 002: 4S -18.303308633 Ry :4PP002: 4P* -14.306464811 Ry :4P 002: 4P -13.048653877 Ry :4DD002: 4D* -6.500136845 Ry :4D 002: 4D -6.282000283 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.574816972 11.456413331 23.978563149 0.000000000 :1S 003: 1S -36.453158422 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.638957742 5.794103142 7.642668030 -15.982138151 :1S 004: 1S -36.456224043 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838148 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.607339 0.000000 8473.913304 8571.520643 :RTO002: 2 491.077548 0.000000 537553.491161 538044.568709 :RTO003: 3 14.975112 0.000000 304.060020 319.035132 :RTO004: 4 14.969130 0.000000 304.061413 319.030542 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3673433 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5398802 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902822 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7325543 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294093 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05348 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3074126 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5414366 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901486 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326441 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294588 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013510 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001284 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000956 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000621 :DIS : CHARGE DISTANCE ( 0.0013510 for atom 1 spin 1) 0.0003398 :BIG check (qbig,qrms,qtot) 0.450D-03 0.431D-03 0.340D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.259511340433248E-009 20 :PLANE: INTERSTITIAL TOTAL 55.61097 DISTAN 0.205D-02 % :CHARG: CLM CHARGE TOTAL 1.27515 DISTAN 0.115D-01 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.229D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 210 :INFO : Bounds 0.933D-01 0.200D+00 0.169D+01 0.933D-01 :DIRM : MEMORY 8/8 RESCALE 2.287 RED 1.096 PRED 0.060 NEXT 0.059 :INFO : DMIXM and Projections 0.933D-01 0.591D-01 :DIRP : |BROYD|= 0.136D-03 |PRATT|= 0.498D-03 ANGLE= 31.0 DEGREES :DIRB : |BROYD|= 0.301D-03 |PRATT|= 0.121D-02 ANGLE= 50.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.093 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3075055 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5414233 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901515 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326416 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294536 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74533899 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 2.679 -2.356 -1.275 0.000 partial forces :FOR003: 3.ATOM 29.303 -28.552 -6.594 0.000 partial forces :FOR004: 4.ATOM 27.635 -11.184 -18.698 17.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.275 0.000 -2.356 partial forces :FCA003: 3.ATOM -6.594 0.000 -28.552 partial forces :FCA004: 4.ATOM -11.184 -18.698 17.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.274751138 0.000000000 -2.356338894 partial forces :FGL003: 3.ATOM -6.593865922 0.000000000 -28.551983653 partial forces :FGL004: 4.ATOM -11.184219444 -18.698236184 17.000238619 partial forces ------- LaTiO3.scf0 -------- --------- :ITE233:233. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23799E+00 :EFG001: EFG = -3.50541 *10**21 V / m**2 V20 TOT/SRF= 2.62530 0.06310 V22 TOT/SRF= -0.15656 -0.00984 V22M TOT/SRF= 1.97849 0.02637 V21 TOT/SRF= -0.02858 0.00389 V21M TOT/SRF= -0.29769 -0.01283 -1.67228 1.97849 -0.02858 -3.50541 0.00000 0.00000 1.97849 -1.35916 -0.29769 0.00000 0.44709 0.00000 -0.02858 -0.29769 3.03144 0.00000 0.00000 3.05832 MAIN DIRECTIONS OF THE EFG 1.0000 0.9318 -0.0421 -0.9271 1.0000 -0.0863 -0.0378 0.1255 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 43.0 :ETA001: ASYMM. ETA = 0.74491 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25892E+00 :EFG002: EFG = -10.88165 *10**21 V / m**2 V20 TOT/SRF= 1.56497 0.00580 V22 TOT/SRF= -2.58807 -0.00711 V22M TOT/SRF= -9.63663 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49161 -9.63663 0.00000 -10.88165 0.00000 0.00000 -9.63663 1.68454 0.00000 0.00000 9.07458 0.00000 0.00000 0.00000 1.80707 0.00000 0.00000 1.80707 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7669 0.0000 0.7669 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66787 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71735E+00 :EFG003: EFG = 1.41172 *10**21 V / m**2 V20 TOT/SRF= 1.22259 0.64246 V22 TOT/SRF= -0.14554 0.10653 V22M TOT/SRF= 0.15735 0.06214 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85140 0.15735 0.00000 -0.92020 0.00000 0.00000 0.15735 -0.56032 0.00000 0.00000 -0.49153 0.00000 0.00000 0.00000 1.41172 0.00000 0.00000 1.41172 MAIN DIRECTIONS OF THE EFG 1.0000 0.4372 0.0000 -0.4372 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.6 :ETA003: ASYMM. ETA = 0.30365 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71684E+00 :EFG004: EFG = -1.49360 *10**21 V / m**2 V20 TOT/SRF= 0.51327 0.15832 V22 TOT/SRF= 0.59624 0.29858 V22M TOT/SRF= -0.35921 0.05889 V21 TOT/SRF= 0.89971 0.55344 V21M TOT/SRF= 0.74986 -0.02922 0.29991 -0.35921 0.89971 1.41510 0.00000 0.00000 -0.35921 -0.89258 0.74986 0.00000 0.07850 0.00000 0.89971 0.74986 0.59267 0.00000 0.00000 -1.49360 MAIN DIRECTIONS OF THE EFG 0.7392 1.0000 0.4857 0.2099 -0.8095 1.0000 1.0000 -0.5693 -0.5689 :ANG004: ANGLE WITH OLD X-AXIS = 56.4 :ETA004: ASYMM. ETA = 0.89488 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.635455550 -3.241941220 10.129300661 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.351253727 -40.006046053 -30.573927309 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.492526953 -16.976817057 -26.335711118 32.981631419 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733521E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733521E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087737E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087737E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9165719E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9165719E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8138398E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8138398E-03 :DEN : DENSITY INTEGRAL = -29861.92200396 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92171 -0.92171 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31480 -0.31480 :VZERO:v0,v0c,v0x -1.81600 -0.92171 -0.89430 v5,v5c,v5x -1.81600 -0.92171 -0.89430 :VZERY:v0,v0c,v0x -1.23967 -0.31480 -0.92487 v5,v5c,v5x -1.23967 -0.31480 -0.92487 :VZERX:v0,v0c,v0x -1.85384 -0.95662 -0.89721 v5,v5c,v5x -1.85384 -0.95662 -0.89721 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5257 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 182 LOCAL ORBITAL :E1_0001: E( 1)= -1.7879 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 174 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 187 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3677 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 196 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6017 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 191 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6034 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 195 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4700530 -3.4697312 -3.4694345 -3.4691297 -1.7499185 :EIG00006: -1.7495875 -1.7451297 -1.7448239 -1.7347864 -1.7345440 :EIG00011: -1.7319096 -1.7300508 -1.7170821 -1.7146286 -1.7142817 :EIG00016: -1.7117234 -1.6526227 -1.6464459 -1.6449461 -1.6418961 :EIG00021: -0.7232844 -0.6789289 -0.6739589 -0.6598525 -0.6569339 :EIG00026: -0.6527154 -0.6378476 -0.6347021 -0.6219353 -0.6178906 :EIG00031: -0.6050837 -0.6032140 -0.4586431 -0.4569489 -0.4539696 :EIG00036: -0.4506475 -0.4392010 -0.4321745 -0.4301331 -0.4276930 :EIG00041: -0.4251776 -0.3979379 -0.3787117 -0.3765974 0.2628566 :EIG00046: 0.2636039 0.2749736 0.2884217 0.3220374 0.3242637 :EIG00051: 0.3265336 0.3512757 0.3529791 0.3566828 0.3612018 :EIG00056: 0.3640067 0.3748754 0.3795220 0.3854624 0.3903234 :EIG00061: 0.3952740 0.3981977 0.4058870 0.4258150 0.4463031 :EIG00066: 0.4507589 0.4537149 0.4666641 0.4717359 0.4741579 :EIG00071: 0.4911644 0.5031112 0.5074802 0.5099999 0.5154805 :EIG00076: 0.5198537 0.5318360 0.5421147 0.5468762 0.5503677 :EIG00081: 0.7720601 0.7753151 0.7807518 0.7974167 0.8555202 :EIG00086: 0.8655862 0.8794877 0.8838830 0.8909901 0.8921979 :EIG00091: 0.8953250 0.8959655 0.9012843 0.9025770 0.9047572 :EIG00096: 0.9106247 0.9124721 0.9151937 0.9175375 0.9203201 :EIG00101: 0.9205500 0.9226002 0.9237724 0.9256888 0.9261193 :EIG00106: 0.9294319 0.9318172 0.9319906 0.9336362 0.9349472 :EIG00111: 0.9354303 0.9367105 0.9379627 0.9408613 0.9416648 :EIG00116: 0.9426507 0.9442180 0.9465217 0.9488689 0.9563088 :EIG00121: 0.9574349 0.9706228 0.9786189 0.9802546 0.9876106 :EIG00126: 0.9973408 0.9981338 1.0031561 1.0155726 1.0240797 :EIG00131: 1.0615553 1.0707768 1.0829516 1.0845660 1.0888276 :EIG00136: 1.0959071 1.1121135 1.1208192 1.1396827 1.1682425 :EIG00141: 1.1741081 1.1854288 1.1870779 1.1897318 1.1984887 :EIG00146: 1.2025117 1.2134066 1.2177840 1.2202597 1.3605397 :EIG00151: 1.4329957 1.4345950 1.4928979 1.5251305 1.5647632 :EIG00156: 1.6579456 1.6630586 1.6922531 1.6976800 1.6988273 :EIG00161: 1.7074705 1.7125385 1.7271590 1.7558407 1.7775627 :EIG00166: 1.7824091 1.7872726 1.7910233 1.8018341 1.8268647 :EIG00171: 1.8411001 1.8625557 1.8735886 1.8864672 1.9159798 :EIG00176: 1.9336623 1.9500730 1.9567139 1.9665154 1.9915718 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.539827 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4775 0.0375 1.9805 1.9820 1.9830 0.2421 0.2720 0.4940 0.2876 0.1818 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4385 5.7787 -1.7148 0.0502 -0.5983 0.0056 -0.5888 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: 0.0852 0.3531 0.1667 0.3701 1.4273 0.6195 0.0319 0.3995 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66870 1.97747 -1.33966 3.00836 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691810 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1682 1.7425 1.7390 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9429 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4496 0.2776 0.4553 0.3540 0.4339 0.1635 0.4661 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48850 -9.61926 1.68360 1.80489 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732562 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0049 0.0171 0.0041 1.3392 1.3297 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6909 -0.6233 0.0427 -0.8102 0.0065 -1.2708 0.0018 -1.5262 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: 0.0141 0.3953 3.9622 0.4085 0.0106 0.6077 0.0023 0.5788 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55422 0.08566 -0.02141 0.57562 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729409 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3360 1.3361 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6255 0.0398 -0.8226 0.0061 -1.2967 0.0017 -1.5555 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: 0.0142 0.3913 3.9642 0.4095 0.0097 0.5922 0.0021 0.5599 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06633 -0.43021 -0.45433 0.38799 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.059853 :SUM : SUM OF EIGENVALUES = -75.081055380 :XSUM : SUM OF EIGENVALUES = -107.133555801 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24029635495 Phidc= 5.37678787079 Eimp-TrlogGimp= 2.25071618131 Tr(Sigma*G)/2-Phidc= -4.13649151584 = 8.73541061302 sum_i Sigma_oo(i)*n(i)/2= 4.40567145535 *n/2= 4.69684498304 :EORB -1.21610618177 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638619044 Ry :2S 001: 2S -38.327597596 Ry :2PP001: 2P* -31.795955619 Ry :2P 001: 2P -31.371885921 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.439409043 0.886477718 -11.405009272 0.000000000 :1S 002: 1S -2844.609029704 Ry :2S 002: 2S -451.593859282 Ry :2PP002: 2P* -425.808120884 Ry :2P 002: 2P -395.442789487 Ry :3S 002: 3S -95.598159306 Ry :3PP002: 3P* -84.732223119 Ry :3P 002: 3P -78.813707775 Ry :3DD002: 3D* -59.792003545 Ry :3D 002: 3D -58.525833312 Ry :4S 002: 4S -18.303304882 Ry :4PP002: 4P* -14.306460995 Ry :4P 002: 4P -13.048649993 Ry :4DD002: 4D* -6.500132824 Ry :4D 002: 4D -6.281996241 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.578014623 11.456631918 23.982002551 0.000000000 :1S 003: 1S -36.453160240 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.639541003 5.795594682 7.643267267 -15.981991008 :1S 004: 1S -36.456224286 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838148 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.607204 0.000000 8473.913287 8571.520492 :RTO002: 2 491.069937 0.000000 537553.491027 538044.560964 :RTO003: 3 14.975157 0.000000 304.060020 319.035177 :RTO004: 4 14.969108 0.000000 304.061412 319.030520 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3673104 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5398269 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901916 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7325620 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294089 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05290 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3075055 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5414233 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901515 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326416 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294536 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013952 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000793 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000845 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000598 :DIS : CHARGE DISTANCE ( 0.0013952 for atom 1 spin 1) 0.0003357 :BIG check (qbig,qrms,qtot) 0.465D-03 0.444D-03 0.336D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.570657159636663E-009 20 :PLANE: INTERSTITIAL TOTAL 55.61122 DISTAN 0.215D-02 % :CHARG: CLM CHARGE TOTAL 1.27515 DISTAN 0.116D-01 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.224D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 211 :INFO : Bounds 0.914D-01 0.200D+00 0.157D+01 0.914D-01 :DIRM : MEMORY 8/8 RESCALE 2.243 RED 1.021 PRED 0.059 NEXT 0.064 :INFO : DMIXM and Projections 0.914D-01 0.636D-01 :DIRP : |BROYD|= 0.449D-03 |PRATT|= 0.501D-03 ANGLE= 23.1 DEGREES :DIRB : |BROYD|= 0.859D-03 |PRATT|= 0.120D-02 ANGLE= 47.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3079504 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413753 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901281 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326349 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294371 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74530146 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 2.679 -2.355 -1.276 0.000 partial forces :FOR003: 3.ATOM 29.301 -28.549 -6.592 0.000 partial forces :FOR004: 4.ATOM 27.630 -11.181 -18.692 17.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.276 0.000 -2.355 partial forces :FCA003: 3.ATOM -6.592 0.000 -28.549 partial forces :FCA004: 4.ATOM -11.181 -18.692 17.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.275708611 0.000000000 -2.355463502 partial forces :FGL003: 3.ATOM -6.591924758 0.000000000 -28.549414135 partial forces :FGL004: 4.ATOM -11.181222375 -18.692443851 16.999640411 partial forces ------- LaTiO3.scf0 -------- --------- :ITE234:234. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23799E+00 :EFG001: EFG = -3.50435 *10**21 V / m**2 V20 TOT/SRF= 2.62494 0.06309 V22 TOT/SRF= -0.15763 -0.00987 V22M TOT/SRF= 1.97760 0.02634 V21 TOT/SRF= -0.02907 0.00387 V21M TOT/SRF= -0.29681 -0.01280 -1.67314 1.97760 -0.02907 -3.50435 0.00000 0.00000 1.97760 -1.35788 -0.29681 0.00000 0.44655 0.00000 -0.02907 -0.29681 3.03103 0.00000 0.00000 3.05780 MAIN DIRECTIONS OF THE EFG 1.0000 0.9312 -0.0421 -0.9265 1.0000 -0.0861 -0.0376 0.1253 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 43.0 :ETA001: ASYMM. ETA = 0.74514 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25893E+00 :EFG002: EFG = -10.88122 *10**21 V / m**2 V20 TOT/SRF= 1.56468 0.00579 V22 TOT/SRF= -2.58826 -0.00711 V22M TOT/SRF= -9.63631 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49162 -9.63631 0.00000 -10.88122 0.00000 0.00000 -9.63631 1.68489 0.00000 0.00000 9.07449 0.00000 0.00000 0.00000 1.80673 0.00000 0.00000 1.80673 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7668 0.0000 0.7668 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66792 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71735E+00 :EFG003: EFG = 1.41266 *10**21 V / m**2 V20 TOT/SRF= 1.22340 0.64249 V22 TOT/SRF= -0.14520 0.10654 V22M TOT/SRF= 0.15724 0.06213 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85153 0.15724 0.00000 -0.92035 0.00000 0.00000 0.15724 -0.56113 0.00000 0.00000 -0.49231 0.00000 0.00000 0.00000 1.41266 0.00000 0.00000 1.41266 MAIN DIRECTIONS OF THE EFG 1.0000 0.4377 0.0000 -0.4377 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.6 :ETA003: ASYMM. ETA = 0.30301 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71685E+00 :EFG004: EFG = -1.49384 *10**21 V / m**2 V20 TOT/SRF= 0.51327 0.15832 V22 TOT/SRF= 0.59627 0.29858 V22M TOT/SRF= -0.35921 0.05889 V21 TOT/SRF= 0.90026 0.55345 V21M TOT/SRF= 0.74990 -0.02922 0.29994 -0.35921 0.90026 1.41563 0.00000 0.00000 -0.35921 -0.89261 0.74990 0.00000 0.07821 0.00000 0.90026 0.74990 0.59267 0.00000 0.00000 -1.49384 MAIN DIRECTIONS OF THE EFG 0.7394 1.0000 0.4858 0.2098 -0.8099 1.0000 1.0000 -0.5694 -0.5690 :ANG004: ANGLE WITH OLD X-AXIS = 56.4 :ETA004: ASYMM. ETA = 0.89529 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.573194991 -3.249765819 10.061385314 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.342404335 -39.996501303 -30.571842563 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.470717246 -16.968442029 -26.311011389 32.975578565 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733524E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733524E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087741E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087741E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9164849E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9164849E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8138625E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8138625E-03 :DEN : DENSITY INTEGRAL = -29861.91948510 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92172 -0.92172 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31480 -0.31480 :VZERO:v0,v0c,v0x -1.81602 -0.92172 -0.89430 v5,v5c,v5x -1.81602 -0.92172 -0.89430 :VZERY:v0,v0c,v0x -1.23968 -0.31480 -0.92488 v5,v5c,v5x -1.23968 -0.31480 -0.92488 :VZERX:v0,v0c,v0x -1.85386 -0.95664 -0.89722 v5,v5c,v5x -1.85386 -0.95664 -0.89722 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5257 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 182 LOCAL ORBITAL :E1_0001: E( 1)= -1.7880 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 173 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 182 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3677 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 194 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6017 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 191 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6034 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 199 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4700747 -3.4697529 -3.4694563 -3.4691514 -1.7499350 :EIG00006: -1.7496042 -1.7451466 -1.7448408 -1.7348027 -1.7345634 :EIG00011: -1.7319241 -1.7300677 -1.7171076 -1.7146505 -1.7143097 :EIG00016: -1.7117490 -1.6526183 -1.6464425 -1.6449417 -1.6418918 :EIG00021: -0.7232792 -0.6789250 -0.6739550 -0.6598487 -0.6569304 :EIG00026: -0.6527116 -0.6378430 -0.6346981 -0.6219314 -0.6178878 :EIG00031: -0.6050799 -0.6032113 -0.4586370 -0.4569434 -0.4539638 :EIG00036: -0.4506418 -0.4391948 -0.4321687 -0.4301272 -0.4276873 :EIG00041: -0.4251725 -0.3979331 -0.3787066 -0.3765923 0.2628595 :EIG00046: 0.2636092 0.2749750 0.2884203 0.3220387 0.3242608 :EIG00051: 0.3265333 0.3512804 0.3529840 0.3566873 0.3612067 :EIG00056: 0.3640103 0.3748784 0.3795244 0.3854662 0.3903275 :EIG00061: 0.3952758 0.3982010 0.4058917 0.4258177 0.4463066 :EIG00066: 0.4507593 0.4537190 0.4666690 0.4717398 0.4741624 :EIG00071: 0.4911691 0.5031159 0.5074846 0.5100043 0.5154843 :EIG00076: 0.5198583 0.5318407 0.5421186 0.5468788 0.5503714 :EIG00081: 0.7720507 0.7753056 0.7807459 0.7974086 0.8555113 :EIG00086: 0.8655789 0.8794836 0.8838732 0.8909918 0.8921927 :EIG00091: 0.8953201 0.8959612 0.9012843 0.9025759 0.9047581 :EIG00096: 0.9106256 0.9124705 0.9151941 0.9175377 0.9203213 :EIG00101: 0.9205507 0.9226005 0.9237723 0.9256832 0.9261188 :EIG00106: 0.9294316 0.9318169 0.9319910 0.9336347 0.9349469 :EIG00111: 0.9354297 0.9367070 0.9379626 0.9408610 0.9416643 :EIG00116: 0.9426497 0.9442174 0.9465201 0.9488617 0.9563040 :EIG00121: 0.9574355 0.9706192 0.9786142 0.9802503 0.9875995 :EIG00126: 0.9973388 0.9981341 1.0031559 1.0155627 1.0240858 :EIG00131: 1.0615619 1.0707831 1.0829585 1.0845520 1.0888284 :EIG00136: 1.0959104 1.1121153 1.1208183 1.1396853 1.1682495 :EIG00141: 1.1741156 1.1854224 1.1870827 1.1897258 1.1984852 :EIG00146: 1.2025038 1.2134114 1.2177893 1.2202658 1.3605459 :EIG00151: 1.4330035 1.4346018 1.4929047 1.5251369 1.5647697 :EIG00156: 1.6579525 1.6630666 1.6922588 1.6976845 1.6988322 :EIG00161: 1.7074756 1.7125443 1.7271664 1.7558461 1.7775656 :EIG00166: 1.7824147 1.7872751 1.7910281 1.8018365 1.8268684 :EIG00171: 1.8411036 1.8625602 1.8735930 1.8864715 1.9159836 :EIG00176: 1.9336671 1.9500790 1.9567188 1.9665232 1.9915774 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.539899 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4776 0.0375 1.9805 1.9820 1.9830 0.2421 0.2720 0.4941 0.2876 0.1818 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4385 5.7787 -1.7148 0.0502 -0.5983 0.0056 -0.5888 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: 0.0852 0.3531 0.1667 0.3701 1.4274 0.6195 0.0319 0.3995 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66828 1.97816 -1.34033 3.00860 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691897 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1682 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9430 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4496 0.2776 0.4553 0.3540 0.4338 0.1635 0.4661 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48836 -9.61920 1.68360 1.80476 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732585 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0049 0.0171 0.0041 1.3392 1.3297 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6910 -0.6233 0.0427 -0.8102 0.0065 -1.2708 0.0018 -1.5263 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: 0.0141 0.3953 3.9622 0.4085 0.0106 0.6077 0.0023 0.5787 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55443 0.08567 -0.02173 0.57616 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729397 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3360 1.3361 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6255 0.0398 -0.8226 0.0061 -1.2967 0.0017 -1.5555 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: 0.0142 0.3913 3.9642 0.4095 0.0097 0.5922 0.0021 0.5598 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06645 -0.43015 -0.45450 0.38806 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.060015 :SUM : SUM OF EIGENVALUES = -75.081107483 :XSUM : SUM OF EIGENVALUES = -107.133551975 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24029635495 Phidc= 5.37678787079 Eimp-TrlogGimp= 2.25071618131 Tr(Sigma*G)/2-Phidc= -4.13649151584 = 8.73541061302 sum_i Sigma_oo(i)*n(i)/2= 4.40567145535 *n/2= 4.69684498304 :EORB -1.21610618177 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638644864 Ry :2S 001: 2S -38.327627078 Ry :2PP001: 2P* -31.795984757 Ry :2P 001: 2P -31.371915078 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.380027989 0.888851895 -11.345262419 0.000000000 :1S 002: 1S -2844.609037803 Ry :2S 002: 2S -451.593867418 Ry :2PP002: 2P* -425.808128992 Ry :2P 002: 2P -395.442797601 Ry :3S 002: 3S -95.598167037 Ry :3PP002: 3P* -84.732230882 Ry :3P 002: 3P -78.813715476 Ry :3DD002: 3D* -59.792011372 Ry :3D 002: 3D -58.525841123 Ry :4S 002: 4S -18.303309338 Ry :4PP002: 4P* -14.306465233 Ry :4P 002: 4P -13.048653954 Ry :4DD002: 4D* -6.500136147 Ry :4D 002: 4D -6.281999465 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.583504497 11.458575258 23.987158322 0.000000000 :1S 003: 1S -36.453162386 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.641364989 5.798309447 7.643684263 -15.982934245 :1S 004: 1S -36.456227771 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838149 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.607354 0.000000 8473.913254 8571.520609 :RTO002: 2 491.079681 0.000000 537553.491602 538044.571283 :RTO003: 3 14.975438 0.000000 304.060024 319.035463 :RTO004: 4 14.968985 0.000000 304.061416 319.030402 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3671914 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5398990 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902786 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7325854 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293973 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05342 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3079504 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413753 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901281 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326349 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294371 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012952 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001350 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000485 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000595 :DIS : CHARGE DISTANCE ( 0.0012952 for atom 1 spin 1) 0.0003195 :BIG check (qbig,qrms,qtot) 0.432D-03 0.413D-03 0.320D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.637267779067950E-009 20 :PLANE: INTERSTITIAL TOTAL 55.61229 DISTAN 0.185D-02 % :CHARG: CLM CHARGE TOTAL 1.27515 DISTAN 0.107D-01 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.223D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 212 :INFO : Bounds 0.100D+00 0.200D+00 0.146D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.234 RED 0.911 PRED 0.064 NEXT 0.068 :INFO : DMIXM and Projections 0.100D+00 0.683D-01 :DIRP : |BROYD|= 0.382D-03 |PRATT|= 0.470D-03 ANGLE= 139.4 DEGREES :DIRB : |BROYD|= 0.989D-03 |PRATT|= 0.120D-02 ANGLE= 121.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3078404 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5414103 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900980 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326369 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294474 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74519756 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 2.687 -2.361 -1.284 0.000 partial forces :FOR003: 3.ATOM 29.288 -28.538 -6.585 0.000 partial forces :FOR004: 4.ATOM 27.604 -11.170 -18.667 16.993 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.284 0.000 -2.361 partial forces :FCA003: 3.ATOM -6.585 0.000 -28.538 partial forces :FCA004: 4.ATOM -11.170 -18.667 16.993 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.283877105 0.000000000 -2.360913924 partial forces :FGL003: 3.ATOM -6.584684241 0.000000000 -28.537926045 partial forces :FGL004: 4.ATOM -11.170132582 -18.667327126 16.992644320 partial forces ------- LaTiO3.scf0 -------- --------- :ITE235:235. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23800E+00 :EFG001: EFG = -3.50711 *10**21 V / m**2 V20 TOT/SRF= 2.62598 0.06309 V22 TOT/SRF= -0.15582 -0.00982 V22M TOT/SRF= 1.97981 0.02639 V21 TOT/SRF= -0.02822 0.00390 V21M TOT/SRF= -0.29845 -0.01285 -1.67193 1.97981 -0.02822 -3.50711 0.00000 0.00000 1.97981 -1.36029 -0.29845 0.00000 0.44791 0.00000 -0.02822 -0.29845 3.03223 0.00000 0.00000 3.05920 MAIN DIRECTIONS OF THE EFG 1.0000 0.9323 -0.0421 -0.9275 1.0000 -0.0864 -0.0380 0.1257 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 43.0 :ETA001: ASYMM. ETA = 0.74457 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25892E+00 :EFG002: EFG = -10.88196 *10**21 V / m**2 V20 TOT/SRF= 1.56535 0.00580 V22 TOT/SRF= -2.58864 -0.00711 V22M TOT/SRF= -9.63657 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49240 -9.63657 0.00000 -10.88196 0.00000 0.00000 -9.63657 1.68488 0.00000 0.00000 9.07445 0.00000 0.00000 0.00000 1.80751 0.00000 0.00000 1.80751 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7668 0.0000 0.7668 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66780 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71736E+00 :EFG003: EFG = 1.41289 *10**21 V / m**2 V20 TOT/SRF= 1.22360 0.64245 V22 TOT/SRF= -0.14423 0.10655 V22M TOT/SRF= 0.15731 0.06213 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85068 0.15731 0.00000 -0.91987 0.00000 0.00000 0.15731 -0.56222 0.00000 0.00000 -0.49302 0.00000 0.00000 0.00000 1.41289 0.00000 0.00000 1.41289 MAIN DIRECTIONS OF THE EFG 1.0000 0.4398 0.0000 -0.4398 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.7 :ETA003: ASYMM. ETA = 0.30211 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71684E+00 :EFG004: EFG = -1.49324 *10**21 V / m**2 V20 TOT/SRF= 0.51362 0.15833 V22 TOT/SRF= 0.59691 0.29859 V22M TOT/SRF= -0.35849 0.05890 V21 TOT/SRF= 0.89977 0.55343 V21M TOT/SRF= 0.74941 -0.02923 0.30037 -0.35849 0.89977 1.41557 0.00000 0.00000 -0.35849 -0.89345 0.74941 0.00000 0.07768 0.00000 0.89977 0.74941 0.59308 0.00000 0.00000 -1.49324 MAIN DIRECTIONS OF THE EFG 0.7394 1.0000 0.4850 0.2098 -0.8088 1.0000 1.0000 -0.5697 -0.5684 :ANG004: ANGLE WITH OLD X-AXIS = 56.4 :ETA004: ASYMM. ETA = 0.89596 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.406601786 -3.369324600 9.846065837 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.321774566 -40.009814802 -30.520414724 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.436241374 -16.957878643 -26.272924549 32.963856233 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733544E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733544E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087786E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087786E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9165366E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9165366E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8137810E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8137810E-03 :DEN : DENSITY INTEGRAL = -29861.91499228 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92172 -0.92172 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31480 -0.31480 :VZERO:v0,v0c,v0x -1.81602 -0.92172 -0.89430 v5,v5c,v5x -1.81602 -0.92172 -0.89430 :VZERY:v0,v0c,v0x -1.23967 -0.31480 -0.92487 v5,v5c,v5x -1.23967 -0.31480 -0.92487 :VZERX:v0,v0c,v0x -1.85385 -0.95663 -0.89722 v5,v5c,v5x -1.85385 -0.95663 -0.89722 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5257 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 183 LOCAL ORBITAL :E1_0001: E( 1)= -1.7879 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 174 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 192 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 195 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6017 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 194 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6034 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 197 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4700517 -3.4697299 -3.4694332 -3.4691284 -1.7499182 :EIG00006: -1.7495872 -1.7451293 -1.7448236 -1.7347873 -1.7345433 :EIG00011: -1.7319116 -1.7300515 -1.7170761 -1.7146247 -1.7142746 :EIG00016: -1.7117175 -1.6526384 -1.6464612 -1.6449621 -1.6419122 :EIG00021: -0.7232864 -0.6789281 -0.6739583 -0.6598526 -0.6569320 :EIG00026: -0.6527152 -0.6378492 -0.6347020 -0.6219358 -0.6178877 :EIG00031: -0.6050838 -0.6032109 -0.4586533 -0.4569594 -0.4539802 :EIG00036: -0.4506585 -0.4392135 -0.4321851 -0.4301437 -0.4277038 :EIG00041: -0.4251879 -0.3979473 -0.3787215 -0.3766073 0.2628585 :EIG00046: 0.2636046 0.2749744 0.2884270 0.3220369 0.3242669 :EIG00051: 0.3265344 0.3512768 0.3529799 0.3566826 0.3612014 :EIG00056: 0.3640077 0.3748783 0.3795236 0.3854637 0.3903250 :EIG00061: 0.3952773 0.3981990 0.4058879 0.4258194 0.4463068 :EIG00066: 0.4507630 0.4537171 0.4666662 0.4717385 0.4741594 :EIG00071: 0.4911670 0.5031128 0.5074821 0.5099988 0.5154793 :EIG00076: 0.5198523 0.5318351 0.5421143 0.5468782 0.5503687 :EIG00081: 0.7720632 0.7753179 0.7807517 0.7974169 0.8555204 :EIG00086: 0.8655829 0.8794853 0.8838799 0.8909778 0.8921903 :EIG00091: 0.8953143 0.8959537 0.9012700 0.9025665 0.9047382 :EIG00096: 0.9106074 0.9124560 0.9151740 0.9175167 0.9203011 :EIG00101: 0.9205297 0.9225804 0.9237534 0.9256752 0.9260993 :EIG00106: 0.9294123 0.9317973 0.9319716 0.9336193 0.9349265 :EIG00111: 0.9354105 0.9366937 0.9379423 0.9408434 0.9416468 :EIG00116: 0.9426319 0.9441976 0.9465034 0.9488591 0.9563010 :EIG00121: 0.9574239 0.9706149 0.9786161 0.9802521 0.9876109 :EIG00126: 0.9973376 0.9981280 1.0031535 1.0155724 1.0240750 :EIG00131: 1.0615538 1.0707722 1.0829469 1.0845683 1.0888243 :EIG00136: 1.0959031 1.1121097 1.1208161 1.1396780 1.1682361 :EIG00141: 1.1741015 1.1854261 1.1870727 1.1897286 1.1984859 :EIG00146: 1.2025109 1.2134007 1.2177776 1.2202533 1.3605389 :EIG00151: 1.4329944 1.4345946 1.4928956 1.5251299 1.5647628 :EIG00156: 1.6579450 1.6630564 1.6922536 1.6976813 1.6988285 :EIG00161: 1.7074721 1.7125393 1.7271588 1.7558416 1.7775635 :EIG00166: 1.7824099 1.7872740 1.7910243 1.8018364 1.8268653 :EIG00171: 1.8411008 1.8625553 1.8735877 1.8864653 1.9159820 :EIG00176: 1.9336652 1.9500756 1.9567169 1.9665184 1.9915735 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.539974 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4775 0.0375 1.9805 1.9821 1.9830 0.2421 0.2720 0.4940 0.2876 0.1818 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4385 5.7789 -1.7148 0.0502 -0.5983 0.0056 -0.5888 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: 0.0852 0.3531 0.1667 0.3701 1.4273 0.6195 0.0319 0.3995 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66889 1.97713 -1.33943 3.00832 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691942 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1683 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9430 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4496 0.2776 0.4553 0.3540 0.4339 0.1635 0.4661 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48851 -9.61939 1.68344 1.80507 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732574 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0049 0.0171 0.0041 1.3392 1.3297 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6910 -0.6233 0.0427 -0.8102 0.0065 -1.2708 0.0018 -1.5262 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: 0.0141 0.3953 3.9622 0.4085 0.0106 0.6077 0.0023 0.5788 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55419 0.08568 -0.02119 0.57538 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729414 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3360 1.3361 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6255 0.0398 -0.8226 0.0061 -1.2967 0.0017 -1.5555 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: 0.0142 0.3913 3.9642 0.4095 0.0097 0.5922 0.0021 0.5599 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06629 -0.43029 -0.45423 0.38794 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.059830 :SUM : SUM OF EIGENVALUES = -75.081273024 :XSUM : SUM OF EIGENVALUES = -107.133638642 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24029635495 Phidc= 5.37678787079 Eimp-TrlogGimp= 2.25071618131 Tr(Sigma*G)/2-Phidc= -4.13649151584 = 8.73541061302 sum_i Sigma_oo(i)*n(i)/2= 4.40567145535 *n/2= 4.69684498304 :EORB -1.21610618177 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638618023 Ry :2S 001: 2S -38.327598122 Ry :2PP001: 2P* -31.795956024 Ry :2P 001: 2P -31.371886334 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.217007076 0.977487402 -11.174335153 0.000000000 :1S 002: 1S -2844.609084554 Ry :2S 002: 2S -451.593905883 Ry :2PP002: 2P* -425.808169018 Ry :2P 002: 2P -395.442837066 Ry :3S 002: 3S -95.598195069 Ry :3PP002: 3P* -84.732259421 Ry :3P 002: 3P -78.813743566 Ry :3DD002: 3D* -59.792040625 Ry :3D 002: 3D -58.525870208 Ry :4S 002: 4S -18.303332781 Ry :4PP002: 4P* -14.306488819 Ry :4P 002: 4P -13.048677615 Ry :4DD002: 4D* -6.500159951 Ry :4D 002: 4D -6.282023281 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.570653822 11.461282706 23.971621624 0.000000000 :1S 003: 1S -36.453171368 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.633740113 5.792438703 7.631623534 -15.981935011 :1S 004: 1S -36.456235003 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838150 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.607271 0.000000 8473.913269 8571.520540 :RTO002: 2 491.082412 0.000000 537553.493461 538044.575873 :RTO003: 3 14.975369 0.000000 304.060044 319.035412 :RTO004: 4 14.969166 0.000000 304.061414 319.030580 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3672014 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5399741 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903235 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7325741 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294138 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05400 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3078404 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5414103 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900980 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326369 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294474 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012484 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002154 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000492 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000482 :DIS : CHARGE DISTANCE ( 0.0012484 for atom 1 spin 1) 0.0003219 :BIG check (qbig,qrms,qtot) 0.416D-03 0.401D-03 0.322D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.622417411401636E-009 20 :PLANE: INTERSTITIAL TOTAL 55.61163 DISTAN 0.184D-02 % :CHARG: CLM CHARGE TOTAL 1.27515 DISTAN 0.107D-01 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.223D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 213 :INFO : Bounds 0.100D+00 0.200D+00 0.394D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.234 RED 0.999 PRED 0.068 NEXT 0.254 :INFO : DMIXM and Projections 0.100D+00 0.254D+00 :DIRP : |BROYD|= 0.280D-02 |PRATT|= 0.469D-03 ANGLE= 26.0 DEGREES :DIRB : |BROYD|= 0.624D-02 |PRATT|= 0.120D-02 ANGLE= 42.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3099106 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5410661 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901833 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7325980 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293375 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74533044 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 2.736 -2.392 -1.328 0.000 partial forces :FOR003: 3.ATOM 29.290 -28.549 -6.549 0.000 partial forces :FOR004: 4.ATOM 27.578 -11.165 -18.641 16.982 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.328 0.000 -2.392 partial forces :FCA003: 3.ATOM -6.549 0.000 -28.549 partial forces :FCA004: 4.ATOM -11.165 -18.641 16.982 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.328269316 0.000000000 -2.391837198 partial forces :FGL003: 3.ATOM -6.548793100 0.000000000 -28.548532096 partial forces :FGL004: 4.ATOM -11.165439940 -18.641301015 16.981921222 partial forces ------- LaTiO3.scf0 -------- --------- :ITE236:236. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23795E+00 :EFG001: EFG = -3.49162 *10**21 V / m**2 V20 TOT/SRF= 2.61689 0.06289 V22 TOT/SRF= -0.16184 -0.01000 V22M TOT/SRF= 1.96939 0.02608 V21 TOT/SRF= -0.03081 0.00379 V21M TOT/SRF= -0.29229 -0.01263 -1.67271 1.96939 -0.03081 -3.49162 0.00000 0.00000 1.96939 -1.34902 -0.29229 0.00000 0.44366 0.00000 -0.03081 -0.29229 3.02173 0.00000 0.00000 3.04797 MAIN DIRECTIONS OF THE EFG 1.0000 0.9287 -0.0421 -0.9242 1.0000 -0.0853 -0.0367 0.1245 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.9 :ETA001: ASYMM. ETA = 0.74587 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25902E+00 :EFG002: EFG = -10.87730 *10**21 V / m**2 V20 TOT/SRF= 1.56150 0.00578 V22 TOT/SRF= -2.58963 -0.00713 V22M TOT/SRF= -9.63378 -0.03060 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49117 -9.63378 0.00000 -10.87730 0.00000 0.00000 -9.63378 1.68810 0.00000 0.00000 9.07423 0.00000 0.00000 0.00000 1.80307 0.00000 0.00000 1.80307 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7667 0.0000 0.7667 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66847 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71736E+00 :EFG003: EFG = 1.41503 *10**21 V / m**2 V20 TOT/SRF= 1.22546 0.64265 V22 TOT/SRF= -0.14624 0.10650 V22M TOT/SRF= 0.15703 0.06213 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85375 0.15703 0.00000 -0.92209 0.00000 0.00000 0.15703 -0.56128 0.00000 0.00000 -0.49294 0.00000 0.00000 0.00000 1.41503 0.00000 0.00000 1.41503 MAIN DIRECTIONS OF THE EFG 1.0000 0.4352 0.0000 -0.4352 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.5 :ETA003: ASYMM. ETA = 0.30328 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71689E+00 :EFG004: EFG = -1.49534 *10**21 V / m**2 V20 TOT/SRF= 0.51271 0.15836 V22 TOT/SRF= 0.59438 0.29854 V22M TOT/SRF= -0.36029 0.05888 V21 TOT/SRF= 0.90231 0.55354 V21M TOT/SRF= 0.75147 -0.02917 0.29836 -0.36029 0.90231 1.41685 0.00000 0.00000 -0.36029 -0.89039 0.75147 0.00000 0.07849 0.00000 0.90231 0.75147 0.59203 0.00000 0.00000 -1.49534 MAIN DIRECTIONS OF THE EFG 0.7390 1.0000 0.4881 0.2103 -0.8125 1.0000 1.0000 -0.5681 -0.5710 :ANG004: ANGLE WITH OLD X-AXIS = 56.4 :ETA004: ASYMM. ETA = 0.89502 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.715255271 -2.854201140 10.328128164 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.334928754 -39.913914746 -30.667319125 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.469260553 -16.954689204 -26.307466688 32.983471098 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733246E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733246E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087416E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087416E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9162008E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9162008E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8142355E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8142355E-03 :DEN : DENSITY INTEGRAL = -29861.93103072 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92180 -0.92180 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31485 -0.31485 :VZERO:v0,v0c,v0x -1.81612 -0.92180 -0.89432 v5,v5c,v5x -1.81612 -0.92180 -0.89432 :VZERY:v0,v0c,v0x -1.23977 -0.31485 -0.92492 v5,v5c,v5x -1.23977 -0.31485 -0.92492 :VZERX:v0,v0c,v0x -1.85395 -0.95669 -0.89726 v5,v5c,v5x -1.85395 -0.95669 -0.89726 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5259 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 184 LOCAL ORBITAL :E1_0001: E( 1)= -1.7881 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 175 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6845 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 183 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3676 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 191 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6017 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 192 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6034 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 193 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4702627 -3.4699410 -3.4696443 -3.4693395 -1.7500564 :EIG00006: -1.7497264 -1.7452706 -1.7449643 -1.7349549 -1.7347301 :EIG00011: -1.7320681 -1.7302234 -1.7173520 -1.7148734 -1.7145660 :EIG00016: -1.7119951 -1.6525155 -1.6463492 -1.6448379 -1.6417879 :EIG00021: -0.7232483 -0.6789097 -0.6739349 -0.6598280 -0.6569135 :EIG00026: -0.6526926 -0.6378205 -0.6346836 -0.6219155 -0.6178811 :EIG00031: -0.6050710 -0.6032097 -0.4585504 -0.4568581 -0.4538742 :EIG00036: -0.4505518 -0.4390958 -0.4320793 -0.4300377 -0.4275974 :EIG00041: -0.4250909 -0.3978615 -0.3786301 -0.3765152 0.2628606 :EIG00046: 0.2636296 0.2749655 0.2883933 0.3220253 0.3242219 :EIG00051: 0.3265101 0.3512990 0.3530048 0.3567058 0.3612235 :EIG00056: 0.3640229 0.3748833 0.3795246 0.3854754 0.3903404 :EIG00061: 0.3952727 0.3982057 0.4059117 0.4258190 0.4463137 :EIG00066: 0.4507453 0.4537334 0.4666867 0.4717574 0.4741784 :EIG00071: 0.4911873 0.5031354 0.5075018 0.5100226 0.5154964 :EIG00076: 0.5198782 0.5318619 0.5421335 0.5468820 0.5503824 :EIG00081: 0.7719576 0.7752185 0.7806750 0.7973218 0.8554423 :EIG00086: 0.8655151 0.8794545 0.8838145 0.8910578 0.8921809 :EIG00091: 0.8953306 0.8959804 0.9013497 0.9026042 0.9048555 :EIG00096: 0.9107135 0.9125379 0.9152897 0.9176389 0.9204204 :EIG00101: 0.9206551 0.9226982 0.9238636 0.9257093 0.9262117 :EIG00106: 0.9295231 0.9319081 0.9320848 0.9336964 0.9350434 :EIG00111: 0.9355192 0.9367627 0.9380600 0.9409432 0.9417461 :EIG00116: 0.9427311 0.9443087 0.9465953 0.9488477 0.9562843 :EIG00121: 0.9574903 0.9706235 0.9785736 0.9802143 0.9875083 :EIG00126: 0.9973244 0.9981592 1.0031611 1.0154917 1.0241498 :EIG00131: 1.0616119 1.0708470 1.0830281 1.0844368 1.0888498 :EIG00136: 1.0959495 1.1121335 1.1208162 1.1397143 1.1683253 :EIG00141: 1.1741980 1.1853570 1.1871352 1.1896610 1.1984599 :EIG00146: 1.2024479 1.2134670 1.2178483 1.2203342 1.3605875 :EIG00151: 1.4330587 1.4346488 1.4929559 1.5251796 1.5648114 :EIG00156: 1.6580011 1.6631230 1.6922897 1.6977054 1.6988558 :EIG00161: 1.7075002 1.7125740 1.7272206 1.7558702 1.7775724 :EIG00166: 1.7824504 1.7872831 1.7910495 1.8018379 1.8268918 :EIG00171: 1.8411097 1.8625864 1.8736214 1.8865062 1.9159980 :EIG00176: 1.9336873 1.9501010 1.9567385 1.9665616 1.9916004 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.540683 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4782 0.0375 1.9805 1.9821 1.9830 0.2422 0.2721 0.4943 0.2877 0.1819 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4387 5.7789 -1.7150 0.0502 -0.5983 0.0056 -0.5888 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: 0.0852 0.3532 0.1667 0.3701 1.4280 0.6194 0.0319 0.3995 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66896 1.98413 -1.34515 3.01411 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691600 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9270 5.2204 0.3681 0.1682 1.7425 1.7390 1.7389 0.0639 0.0804 0.0677 0.0757 0.0804 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6388 4.9429 -0.4497 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4496 0.2776 0.4553 0.3539 0.4339 0.1634 0.4661 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48811 -9.61879 1.68413 1.80398 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732596 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0049 0.0171 0.0041 1.3393 1.3298 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6910 -0.6233 0.0427 -0.8101 0.0065 -1.2708 0.0018 -1.5264 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: 0.0141 0.3954 3.9622 0.4085 0.0106 0.6077 0.0023 0.5787 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55625 0.08564 -0.02491 0.58116 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729426 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3360 1.3362 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6255 0.0398 -0.8225 0.0061 -1.2966 0.0017 -1.5556 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: 0.0142 0.3913 3.9642 0.4095 0.0097 0.5921 0.0021 0.5598 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06733 -0.42948 -0.45650 0.38917 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.061566 :SUM : SUM OF EIGENVALUES = -75.082099021 :XSUM : SUM OF EIGENVALUES = -107.135760971 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24029635495 Phidc= 5.37678787079 Eimp-TrlogGimp= 2.25071618131 Tr(Sigma*G)/2-Phidc= -4.13649151584 = 8.73541061302 sum_i Sigma_oo(i)*n(i)/2= 4.40567145535 *n/2= 4.69684498304 :EORB -1.21610618177 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638895986 Ry :2S 001: 2S -38.327877682 Ry :2PP001: 2P* -31.796235771 Ry :2P 001: 2P -31.372166046 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.572452878 0.535376393 -11.560062186 0.000000000 :1S 002: 1S -2844.608852727 Ry :2S 002: 2S -451.593708765 Ry :2PP002: 2P* -425.807965294 Ry :2P 002: 2P -395.442635715 Ry :3S 002: 3S -95.598042637 Ry :3PP002: 3P* -84.732104837 Ry :3P 002: 3P -78.813590882 Ry :3DD002: 3D* -59.791882944 Ry :3D 002: 3D -58.525713245 Ry :4S 002: 4S -18.303199144 Ry :4PP002: 4P* -14.306354588 Ry :4P 002: 4P -13.048543067 Ry :4DD002: 4D* -6.500024730 Ry :4D 002: 4D -6.281887981 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.651018310 11.452511572 24.064844809 0.000000000 :1S 003: 1S -36.453154474 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.659141184 5.828111193 7.671569769 -15.979477054 :1S 004: 1S -36.456235358 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838148 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.608895 0.000000 8473.913309 8571.522204 :RTO002: 2 491.065090 0.000000 537553.485556 538044.550646 :RTO003: 3 14.975411 0.000000 304.059988 319.035398 :RTO004: 4 14.969040 0.000000 304.061406 319.030447 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3666580 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5406831 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6899820 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7325964 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294256 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05511 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3099106 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5410661 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901833 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7325980 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293375 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004179 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002062 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000493 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000797 :DIS : CHARGE DISTANCE ( 0.0004179 for atom 1 spin 1) 0.0001666 :BIG check (qbig,qrms,qtot) 0.139D-03 0.152D-03 0.167D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.500519392804595E-010 20 :PLANE: INTERSTITIAL TOTAL 55.61737 DISTAN 0.569D-03 % :CHARG: CLM CHARGE TOTAL 1.27515 DISTAN 0.326D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.224D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 214 :INFO : Bounds 0.200D+00 0.200D+00 0.143D+00 0.143D+00 :DIRM : MEMORY 8/8 RESCALE 2.236 RED 0.305 PRED 0.254 NEXT 0.699 :INFO : DMIXM and Projections 0.143D+00 0.699D+00 :DIRP : |BROYD|= 0.250D-03 |PRATT|= 0.207D-03 ANGLE= 19.8 DEGREES :DIRB : |BROYD|= 0.645D-03 |PRATT|= 0.523D-03 ANGLE= 36.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.143 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3102515 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5410230 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901346 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7325939 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293429 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74406046 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 2.626 -2.319 -1.232 0.000 partial forces :FOR003: 3.ATOM 29.217 -28.461 -6.602 0.000 partial forces :FOR004: 4.ATOM 27.572 -11.127 -18.636 17.004 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.232 0.000 -2.319 partial forces :FCA003: 3.ATOM -6.602 0.000 -28.461 partial forces :FCA004: 4.ATOM -11.127 -18.636 17.004 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 -1.231934022 0.000000000 -2.318824747 partial forces :FGL003: 3.ATOM -6.602474316 0.000000000 -28.461403174 partial forces :FGL004: 4.ATOM -11.126578011 -18.635896919 17.003994044 partial forces ------- LaTiO3.scf0 -------- --------- :ITE237:237. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23794E+00 :EFG001: EFG = -3.49192 *10**21 V / m**2 V20 TOT/SRF= 2.61750 0.06289 V22 TOT/SRF= -0.16200 -0.01000 V22M TOT/SRF= 1.96935 0.02608 V21 TOT/SRF= -0.03122 0.00379 V21M TOT/SRF= -0.29192 -0.01263 -1.67321 1.96935 -0.03122 -3.49192 0.00000 0.00000 1.96935 -1.34922 -0.29192 0.00000 0.44328 0.00000 -0.03122 -0.29192 3.02243 0.00000 0.00000 3.04864 MAIN DIRECTIONS OF THE EFG 1.0000 0.9286 -0.0422 -0.9241 1.0000 -0.0853 -0.0366 0.1244 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.9 :ETA001: ASYMM. ETA = 0.74611 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25902E+00 :EFG002: EFG = -10.87799 *10**21 V / m**2 V20 TOT/SRF= 1.56219 0.00578 V22 TOT/SRF= -2.58968 -0.00713 V22M TOT/SRF= -9.63407 -0.03060 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49161 -9.63407 0.00000 -10.87799 0.00000 0.00000 -9.63407 1.68775 0.00000 0.00000 9.07412 0.00000 0.00000 0.00000 1.80386 0.00000 0.00000 1.80386 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7667 0.0000 0.7667 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66835 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71737E+00 :EFG003: EFG = 1.41601 *10**21 V / m**2 V20 TOT/SRF= 1.22630 0.64268 V22 TOT/SRF= -0.14490 0.10652 V22M TOT/SRF= 0.15691 0.06213 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85291 0.15691 0.00000 -0.92158 0.00000 0.00000 0.15691 -0.56311 0.00000 0.00000 -0.49443 0.00000 0.00000 0.00000 1.41601 0.00000 0.00000 1.41601 MAIN DIRECTIONS OF THE EFG 1.0000 0.4377 0.0000 -0.4377 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.6 :ETA003: ASYMM. ETA = 0.30166 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71690E+00 :EFG004: EFG = -1.49511 *10**21 V / m**2 V20 TOT/SRF= 0.51306 0.15836 V22 TOT/SRF= 0.59514 0.29856 V22M TOT/SRF= -0.35968 0.05889 V21 TOT/SRF= 0.90254 0.55356 V21M TOT/SRF= 0.75095 -0.02918 0.29892 -0.35968 0.90254 1.41747 0.00000 0.00000 -0.35968 -0.89136 0.75095 0.00000 0.07764 0.00000 0.90254 0.75095 0.59243 0.00000 0.00000 -1.49511 MAIN DIRECTIONS OF THE EFG 0.7393 1.0000 0.4875 0.2101 -0.8120 1.0000 1.0000 -0.5688 -0.5705 :ANG004: ANGLE WITH OLD X-AXIS = 56.4 :ETA004: ASYMM. ETA = 0.89615 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.544553815 -3.066320508 10.088869793 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.331458899 -39.942352705 -30.624568817 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.448254182 -16.955149914 -26.280880970 32.975475660 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733306E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733306E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087517E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087517E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9161212E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9161212E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8141402E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8141402E-03 :DEN : DENSITY INTEGRAL = -29861.92383776 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92181 -0.92181 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31485 -0.31485 :VZERO:v0,v0c,v0x -1.81614 -0.92181 -0.89432 v5,v5c,v5x -1.81614 -0.92181 -0.89432 :VZERY:v0,v0c,v0x -1.23978 -0.31485 -0.92492 v5,v5c,v5x -1.23978 -0.31485 -0.92492 :VZERX:v0,v0c,v0x -1.85397 -0.95670 -0.89726 v5,v5c,v5x -1.85397 -0.95670 -0.89726 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5259 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 183 LOCAL ORBITAL :E1_0001: E( 1)= -1.7882 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 179 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6845 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 183 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3676 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 189 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6017 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 191 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6034 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 197 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4702859 -3.4699642 -3.4696676 -3.4693627 -1.7500787 :EIG00006: -1.7497487 -1.7452932 -1.7449869 -1.7349756 -1.7347506 :EIG00011: -1.7320889 -1.7302443 -1.7173716 -1.7148931 -1.7145859 :EIG00016: -1.7120151 -1.6525251 -1.6463593 -1.6448476 -1.6417978 :EIG00021: -0.7232425 -0.6789042 -0.6739308 -0.6598239 -0.6569105 :EIG00026: -0.6526883 -0.6378137 -0.6346772 -0.6219095 -0.6178776 :EIG00031: -0.6050633 -0.6032056 -0.4585544 -0.4568625 -0.4538793 :EIG00036: -0.4505570 -0.4391021 -0.4320847 -0.4300429 -0.4276034 :EIG00041: -0.4250959 -0.3978641 -0.3786337 -0.3765188 0.2628642 :EIG00046: 0.2636346 0.2749690 0.2883930 0.3220263 0.3242204 :EIG00051: 0.3265103 0.3513043 0.3530101 0.3567107 0.3612289 :EIG00056: 0.3640266 0.3748873 0.3795290 0.3854817 0.3903457 :EIG00061: 0.3952764 0.3982106 0.4059185 0.4258215 0.4463184 :EIG00066: 0.4507463 0.4537380 0.4666935 0.4717599 0.4741861 :EIG00071: 0.4911934 0.5031422 0.5075078 0.5100292 0.5155028 :EIG00076: 0.5198852 0.5318680 0.5421391 0.5468875 0.5503886 :EIG00081: 0.7719467 0.7752068 0.7806634 0.7973095 0.8554301 :EIG00086: 0.8655033 0.8794458 0.8838008 0.8910487 0.8921666 :EIG00091: 0.8953161 0.8959659 0.9013379 0.9025924 0.9048415 :EIG00096: 0.9107005 0.9125238 0.9152753 0.9176235 0.9204066 :EIG00101: 0.9206401 0.9226831 0.9238486 0.9256936 0.9261960 :EIG00106: 0.9295075 0.9318926 0.9320709 0.9336809 0.9350275 :EIG00111: 0.9355036 0.9367463 0.9380449 0.9409286 0.9417318 :EIG00116: 0.9427158 0.9442934 0.9465797 0.9488335 0.9562710 :EIG00121: 0.9574816 0.9706127 0.9785620 0.9802037 0.9874955 :EIG00126: 0.9973168 0.9981532 1.0031559 1.0154807 1.0241490 :EIG00131: 1.0616137 1.0708481 1.0830274 1.0844248 1.0888445 :EIG00136: 1.0959485 1.1121305 1.1208107 1.1397092 1.1683236 :EIG00141: 1.1741967 1.1853455 1.1871340 1.1896489 1.1984534 :EIG00146: 1.2024398 1.2134654 1.2178469 1.2203330 1.3605900 :EIG00151: 1.4330612 1.4346517 1.4929577 1.5251820 1.5648140 :EIG00156: 1.6580038 1.6631265 1.6922908 1.6977071 1.6988582 :EIG00161: 1.7075025 1.7125759 1.7272228 1.7558729 1.7775743 :EIG00166: 1.7824522 1.7872842 1.7910524 1.8018388 1.8268917 :EIG00171: 1.8411101 1.8625869 1.8736216 1.8865053 1.9159999 :EIG00176: 1.9336899 1.9501048 1.9567411 1.9665660 1.9916023 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542505 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4802 0.0375 1.9805 1.9820 1.9830 0.2426 0.2723 0.4948 0.2878 0.1827 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4387 5.7787 -1.7150 0.0502 -0.5983 0.0056 -0.5888 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: 0.0853 0.3579 0.1667 0.3703 1.4299 0.6203 0.0319 0.3988 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66087 1.98723 -1.34957 3.01044 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691668 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9270 5.2204 0.3682 0.1682 1.7425 1.7390 1.7389 0.0639 0.0804 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6388 4.9429 -0.4497 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4493 0.2776 0.4548 0.3540 0.4338 0.1634 0.4654 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48925 -9.61910 1.68474 1.80452 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732701 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0050 0.0172 0.0041 1.3394 1.3298 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6910 -0.6233 0.0427 -0.8101 0.0065 -1.2708 0.0018 -1.5264 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: 0.0141 0.3962 3.9623 0.4087 0.0107 0.6078 0.0023 0.5794 QXX QXY QYY QZZ UP TO R :VZZ003: -0.56004 0.08685 -0.02425 0.58430 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729471 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0041 0.0158 0.0039 1.3360 1.3362 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6254 0.0398 -0.8225 0.0061 -1.2966 0.0017 -1.5556 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: 0.0142 0.3922 3.9643 0.4092 0.0097 0.5922 0.0021 0.5605 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06868 -0.42883 -0.45873 0.39005 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.071511 :SUM : SUM OF EIGENVALUES = -75.072894467 :XSUM : SUM OF EIGENVALUES = -107.156427128 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24110207383 Phidc= 5.38538693098 Eimp-TrlogGimp= 2.3145264227 Tr(Sigma*G)/2-Phidc= -4.14428485715 = 8.73696584214 sum_i Sigma_oo(i)*n(i)/2= 4.40725588754 *n/2= 4.70519416627 :EORB -1.21839738206 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638906477 Ry :2S 001: 2S -38.327907472 Ry :2PP001: 2P* -31.796263664 Ry :2P 001: 2P -31.372194056 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.383348029 0.713677966 -11.360954015 0.000000000 :1S 002: 1S -2844.608904179 Ry :2S 002: 2S -451.593751952 Ry :2PP002: 2P* -425.808010081 Ry :2P 002: 2P -395.442679929 Ry :3S 002: 3S -95.598074358 Ry :3PP002: 3P* -84.732137124 Ry :3P 002: 3P -78.813622630 Ry :3DD002: 3D* -59.791916067 Ry :3D 002: 3D -58.525746173 Ry :4S 002: 4S -18.303222107 Ry :4PP002: 4P* -14.306377390 Ry :4P 002: 4P -13.048565562 Ry :4DD002: 4D* -6.500046531 Ry :4D 002: 4D -6.281909661 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.641235041 11.466284994 24.047447119 0.000000000 :1S 003: 1S -36.453166833 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.661738529 5.828505248 7.668418101 -15.983878607 :1S 004: 1S -36.456228408 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838150 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.609034 0.000000 8473.913108 8571.522142 :RTO002: 2 491.067621 0.000000 537553.488227 538044.555848 :RTO003: 3 14.975342 0.000000 304.060010 319.035352 :RTO004: 4 14.969041 0.000000 304.061409 319.030450 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3675281 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5425050 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900500 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327012 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294713 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06432 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3102515 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5410230 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901346 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7325939 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293429 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012958 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001031 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001152 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001277 :DIS : CHARGE DISTANCE ( 0.0012958 for atom 1 spin 1) 0.0003539 :BIG check (qbig,qrms,qtot) 0.432D-03 0.417D-03 0.354D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.044973166281227E-009 20 :PLANE: INTERSTITIAL TOTAL 55.61817 DISTAN 0.198D-02 % :CHARG: CLM CHARGE TOTAL 1.27515 DISTAN 0.105D-01 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.223D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 215 :INFO : Bounds 0.716D-01 0.200D+00 0.127D+01 0.716D-01 :DIRM : MEMORY 8/8 RESCALE 2.234 RED 3.253 PRED 0.699 NEXT 0.079 :INFO : DMIXM and Projections 0.716D-01 0.788D-01 :DIRP : |BROYD|= 0.115D-02 |PRATT|= 0.360D-03 ANGLE= 19.6 DEGREES :DIRB : |BROYD|= 0.213D-02 |PRATT|= 0.850D-03 ANGLE= 45.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3091275 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5411761 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901348 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326240 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293916 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73669365 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 2.675 -2.353 -1.272 0.000 partial forces :FOR003: 3.ATOM 29.226 -28.476 -6.577 0.000 partial forces :FOR004: 4.ATOM 27.549 -11.127 -18.612 16.992 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.272 0.000 -2.353 partial forces :FCA003: 3.ATOM -6.577 0.000 -28.476 partial forces :FCA004: 4.ATOM -11.127 -18.612 16.992 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.272084222 0.000000000 -2.352642542 partial forces :FGL003: 3.ATOM -6.577121698 0.000000000 -28.476067711 partial forces :FGL004: 4.ATOM -11.126644666 -18.612462869 16.991597053 partial forces ------- LaTiO3.scf0 -------- --------- :ITE238:238. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23796E+00 :EFG001: EFG = -3.49263 *10**21 V / m**2 V20 TOT/SRF= 2.61865 0.06293 V22 TOT/SRF= -0.16160 -0.00997 V22M TOT/SRF= 1.96946 0.02612 V21 TOT/SRF= -0.03162 0.00380 V21M TOT/SRF= -0.29172 -0.01266 -1.67348 1.96946 -0.03162 -3.49263 0.00000 0.00000 1.96946 -1.35028 -0.29172 0.00000 0.44269 0.00000 -0.03162 -0.29172 3.02376 0.00000 0.00000 3.04994 MAIN DIRECTIONS OF THE EFG 1.0000 0.9288 -0.0422 -0.9243 1.0000 -0.0852 -0.0365 0.1244 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.9 :ETA001: ASYMM. ETA = 0.74650 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25898E+00 :EFG002: EFG = -10.87961 *10**21 V / m**2 V20 TOT/SRF= 1.56325 0.00578 V22 TOT/SRF= -2.58907 -0.00712 V22M TOT/SRF= -9.63528 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49162 -9.63528 0.00000 -10.87961 0.00000 0.00000 -9.63528 1.68653 0.00000 0.00000 9.07452 0.00000 0.00000 0.00000 1.80509 0.00000 0.00000 1.80509 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7668 0.0000 0.7668 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66817 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71735E+00 :EFG003: EFG = 1.41417 *10**21 V / m**2 V20 TOT/SRF= 1.22471 0.64264 V22 TOT/SRF= -0.14554 0.10652 V22M TOT/SRF= 0.15713 0.06214 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85262 0.15713 0.00000 -0.92126 0.00000 0.00000 0.15713 -0.56155 0.00000 0.00000 -0.49291 0.00000 0.00000 0.00000 1.41417 0.00000 0.00000 1.41417 MAIN DIRECTIONS OF THE EFG 1.0000 0.4368 0.0000 -0.4368 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.6 :ETA003: ASYMM. ETA = 0.30290 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71688E+00 :EFG004: EFG = -1.49472 *10**21 V / m**2 V20 TOT/SRF= 0.51323 0.15834 V22 TOT/SRF= 0.59549 0.29856 V22M TOT/SRF= -0.35965 0.05890 V21 TOT/SRF= 0.90156 0.55351 V21M TOT/SRF= 0.75063 -0.02918 0.29918 -0.35965 0.90156 1.41668 0.00000 0.00000 -0.35965 -0.89181 0.75063 0.00000 0.07804 0.00000 0.90156 0.75063 0.59262 0.00000 0.00000 -1.49472 MAIN DIRECTIONS OF THE EFG 0.7392 1.0000 0.4869 0.2100 -0.8111 1.0000 1.0000 -0.5689 -0.5699 :ANG004: ANGLE WITH OLD X-AXIS = 56.4 :ETA004: ASYMM. ETA = 0.89558 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.731700311 -3.425262442 10.170396687 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.364131820 -39.984668151 -30.623064621 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.483309488 -16.974551648 -26.320656156 32.982102690 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733287E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733287E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087651E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087651E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9162059E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9162059E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8140482E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8140482E-03 :DEN : DENSITY INTEGRAL = -29861.91967514 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92178 -0.92178 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31482 -0.31482 :VZERO:v0,v0c,v0x -1.81609 -0.92178 -0.89431 v5,v5c,v5x -1.81609 -0.92178 -0.89431 :VZERY:v0,v0c,v0x -1.23973 -0.31482 -0.92490 v5,v5c,v5x -1.23973 -0.31482 -0.92490 :VZERX:v0,v0c,v0x -1.85392 -0.95667 -0.89724 v5,v5c,v5x -1.85392 -0.95667 -0.89724 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5258 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= -1.7881 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 177 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6845 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 186 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3677 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 192 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 103 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6017 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 192 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6034 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 192 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4702092 -3.4698875 -3.4695908 -3.4692860 -1.7500177 :EIG00006: -1.7496874 -1.7452312 -1.7449250 -1.7349081 -1.7346808 :EIG00011: -1.7320232 -1.7301758 -1.7172905 -1.7148170 -1.7145016 :EIG00016: -1.7119331 -1.6525687 -1.6463994 -1.6448916 -1.6418417 :EIG00021: -0.7232572 -0.6789130 -0.6739419 -0.6598355 -0.6569207 :EIG00026: -0.6526992 -0.6378244 -0.6346850 -0.6219175 -0.6178833 :EIG00031: -0.6050688 -0.6032090 -0.4585922 -0.4569004 -0.4539191 :EIG00036: -0.4505970 -0.4391447 -0.4321239 -0.4300821 -0.4276427 :EIG00041: -0.4251318 -0.3978959 -0.3786671 -0.3765525 0.2628615 :EIG00046: 0.2636241 0.2749717 0.2883987 0.3220339 0.3242337 :EIG00051: 0.3265202 0.3512939 0.3529991 0.3567017 0.3612200 :EIG00056: 0.3640185 0.3748807 0.3795257 0.3854734 0.3903381 :EIG00061: 0.3952727 0.3982054 0.4059081 0.4258170 0.4463113 :EIG00066: 0.4507480 0.4537291 0.4666827 0.4717505 0.4741757 :EIG00071: 0.4911825 0.5031310 0.5074978 0.5100205 0.5154971 :EIG00076: 0.5198755 0.5318580 0.5421319 0.5468830 0.5503824 :EIG00081: 0.7719786 0.7752392 0.7806960 0.7973481 0.8554579 :EIG00086: 0.8655275 0.8794530 0.8838237 0.8910197 0.8921730 :EIG00091: 0.8953115 0.8959581 0.9013101 0.9025825 0.9048021 :EIG00096: 0.9106646 0.9124961 0.9152368 0.9175829 0.9203668 :EIG00101: 0.9205981 0.9226436 0.9238115 0.9256815 0.9261589 :EIG00106: 0.9294714 0.9318565 0.9320328 0.9336579 0.9349892 :EIG00111: 0.9354681 0.9367235 0.9380060 0.9408957 0.9416987 :EIG00116: 0.9426829 0.9442572 0.9465493 0.9488358 0.9562776 :EIG00121: 0.9574568 0.9706077 0.9785811 0.9802198 0.9875305 :EIG00126: 0.9973202 0.9981387 1.0031508 1.0155058 1.0241187 :EIG00131: 1.0615893 1.0708180 1.0829952 1.0844665 1.0888306 :EIG00136: 1.0959289 1.1121199 1.1208059 1.1396954 1.1682890 :EIG00141: 1.1741588 1.1853764 1.1871095 1.1896811 1.1984609 :EIG00146: 1.2024573 1.2134386 1.2178195 1.2203011 1.3605692 :EIG00151: 1.4330356 1.4346287 1.4929339 1.5251605 1.5647923 :EIG00156: 1.6579791 1.6631003 1.6922752 1.6976945 1.6988440 :EIG00161: 1.7074885 1.7125596 1.7271968 1.7558616 1.7775694 :EIG00166: 1.7824334 1.7872771 1.7910394 1.8018349 1.8268788 :EIG00171: 1.8411028 1.8625726 1.8736064 1.8864890 1.9159880 :EIG00176: 1.9336752 1.9500909 1.9567269 1.9665453 1.9915888 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542418 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4799 0.0375 1.9805 1.9821 1.9830 0.2426 0.2722 0.4947 0.2877 0.1826 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4386 5.7789 -1.7150 0.0502 -0.5983 0.0056 -0.5888 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: 0.0852 0.3579 0.1667 0.3703 1.4297 0.6203 0.0319 0.3988 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66103 1.98590 -1.34832 3.00935 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691837 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1682 1.7425 1.7391 1.7390 0.0639 0.0804 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6388 4.9429 -0.4497 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4493 0.2776 0.4548 0.3540 0.4338 0.1635 0.4654 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48940 -9.61906 1.68468 1.80472 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732692 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0050 0.0172 0.0041 1.3393 1.3298 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6910 -0.6233 0.0427 -0.8101 0.0065 -1.2708 0.0018 -1.5263 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: 0.0141 0.3962 3.9623 0.4087 0.0107 0.6078 0.0023 0.5794 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55925 0.08687 -0.02300 0.58225 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729479 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0041 0.0158 0.0039 1.3360 1.3362 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6255 0.0398 -0.8225 0.0061 -1.2967 0.0017 -1.5556 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: 0.0142 0.3922 3.9642 0.4092 0.0097 0.5922 0.0021 0.5605 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06822 -0.42904 -0.45786 0.38963 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.070960 :SUM : SUM OF EIGENVALUES = -75.072783262 :XSUM : SUM OF EIGENVALUES = -107.156088589 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24110207383 Phidc= 5.38538693098 Eimp-TrlogGimp= 2.3145264227 Tr(Sigma*G)/2-Phidc= -4.14428485715 = 8.73696584214 sum_i Sigma_oo(i)*n(i)/2= 4.40725588754 *n/2= 4.70519416627 :EORB -1.21839738206 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638836706 Ry :2S 001: 2S -38.327814464 Ry :2PP001: 2P* -31.796173104 Ry :2P 001: 2P -31.372103347 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.472633318 1.052549682 -11.424248528 0.000000000 :1S 002: 1S -2844.608963128 Ry :2S 002: 2S -451.593803013 Ry :2PP002: 2P* -425.808062636 Ry :2P 002: 2P -395.442731950 Ry :3S 002: 3S -95.598116239 Ry :3PP002: 3P* -84.732179433 Ry :3P 002: 3P -78.813664598 Ry :3DD002: 3D* -59.791958949 Ry :3D 002: 3D -58.525788917 Ry :4S 002: 4S -18.303263124 Ry :4PP002: 4P* -14.306418685 Ry :4P 002: 4P -13.048607134 Ry :4DD002: 4D* -6.500088624 Ry :4D 002: 4D -6.281951865 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.618254717 11.467731068 24.021295310 0.000000000 :1S 003: 1S -36.453156799 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.654752174 5.816346175 7.660870053 -15.983771955 :1S 004: 1S -36.456228433 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838150 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.608621 0.000000 8473.913359 8571.521980 :RTO002: 2 491.076676 0.000000 537553.489487 538044.566163 :RTO003: 3 14.975400 0.000000 304.060010 319.035409 :RTO004: 4 14.969230 0.000000 304.061424 319.030655 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3678432 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5424179 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902183 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326925 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294788 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06499 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3091275 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5411761 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901348 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326240 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293916 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011433 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000574 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000696 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000927 :DIS : CHARGE DISTANCE ( 0.0011433 for atom 1 spin 1) 0.0002911 :BIG check (qbig,qrms,qtot) 0.381D-03 0.365D-03 0.291D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.214543987880297E-009 20 :PLANE: INTERSTITIAL TOTAL 55.61516 DISTAN 0.169D-02 % :CHARG: CLM CHARGE TOTAL 1.27515 DISTAN 0.889D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.223D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 216 :INFO : Bounds 0.842D-01 0.200D+00 0.109D+01 0.842D-01 :DIRM : MEMORY 8/8 RESCALE 2.231 RED 0.850 PRED 0.079 NEXT 0.092 :INFO : DMIXM and Projections 0.842D-01 0.921D-01 :DIRP : |BROYD|= 0.250D-04 |PRATT|= 0.361D-03 ANGLE= 28.9 DEGREES :DIRB : |BROYD|= 0.520D-04 |PRATT|= 0.850D-03 ANGLE= 74.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3091040 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5411774 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901358 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326249 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293930 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73706176 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 2.684 -2.373 -1.254 0.000 partial forces :FOR003: 3.ATOM 29.271 -28.517 -6.602 0.000 partial forces :FOR004: 4.ATOM 27.598 -11.158 -18.660 16.998 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.254 0.000 -2.373 partial forces :FCA003: 3.ATOM -6.602 0.000 -28.517 partial forces :FCA004: 4.ATOM -11.158 -18.660 16.998 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.253851841 0.000000000 -2.372712760 partial forces :FGL003: 3.ATOM -6.601769311 0.000000000 -28.516937083 partial forces :FGL004: 4.ATOM -11.158205473 -18.659786103 16.998330735 partial forces ------- LaTiO3.scf0 -------- --------- :ITE239:239. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23796E+00 :EFG001: EFG = -3.49255 *10**21 V / m**2 V20 TOT/SRF= 2.61861 0.06293 V22 TOT/SRF= -0.16161 -0.00997 V22M TOT/SRF= 1.96940 0.02612 V21 TOT/SRF= -0.03164 0.00380 V21M TOT/SRF= -0.29169 -0.01267 -1.67347 1.96940 -0.03164 -3.49255 0.00000 0.00000 1.96940 -1.35025 -0.29169 0.00000 0.44265 0.00000 -0.03164 -0.29169 3.02371 0.00000 0.00000 3.04990 MAIN DIRECTIONS OF THE EFG 1.0000 0.9288 -0.0422 -0.9243 1.0000 -0.0852 -0.0365 0.1244 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.9 :ETA001: ASYMM. ETA = 0.74652 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25898E+00 :EFG002: EFG = -10.87962 *10**21 V / m**2 V20 TOT/SRF= 1.56327 0.00578 V22 TOT/SRF= -2.58905 -0.00712 V22M TOT/SRF= -9.63529 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49161 -9.63529 0.00000 -10.87962 0.00000 0.00000 -9.63529 1.68650 0.00000 0.00000 9.07452 0.00000 0.00000 0.00000 1.80510 0.00000 0.00000 1.80510 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7668 0.0000 0.7668 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66817 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71735E+00 :EFG003: EFG = 1.41410 *10**21 V / m**2 V20 TOT/SRF= 1.22465 0.64264 V22 TOT/SRF= -0.14558 0.10652 V22M TOT/SRF= 0.15714 0.06214 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85263 0.15714 0.00000 -0.92126 0.00000 0.00000 0.15714 -0.56147 0.00000 0.00000 -0.49284 0.00000 0.00000 0.00000 1.41410 0.00000 0.00000 1.41410 MAIN DIRECTIONS OF THE EFG 1.0000 0.4368 0.0000 -0.4368 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.6 :ETA003: ASYMM. ETA = 0.30296 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71688E+00 :EFG004: EFG = -1.49471 *10**21 V / m**2 V20 TOT/SRF= 0.51323 0.15834 V22 TOT/SRF= 0.59548 0.29856 V22M TOT/SRF= -0.35966 0.05890 V21 TOT/SRF= 0.90154 0.55351 V21M TOT/SRF= 0.75064 -0.02918 0.29917 -0.35966 0.90154 1.41665 0.00000 0.00000 -0.35966 -0.89179 0.75064 0.00000 0.07806 0.00000 0.90154 0.75064 0.59262 0.00000 0.00000 -1.49471 MAIN DIRECTIONS OF THE EFG 0.7392 1.0000 0.4869 0.2100 -0.8111 1.0000 1.0000 -0.5688 -0.5699 :ANG004: ANGLE WITH OLD X-AXIS = 56.4 :ETA004: ASYMM. ETA = 0.89555 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.714675234 -3.445369411 10.145624426 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.365566663 -39.987631984 -30.621554396 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.482249525 -16.975304747 -26.319396190 32.981258842 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733284E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733284E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087651E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087651E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9162106E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9162106E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8140494E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8140494E-03 :DEN : DENSITY INTEGRAL = -29861.91929372 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92178 -0.92178 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31482 -0.31482 :VZERO:v0,v0c,v0x -1.81609 -0.92178 -0.89431 v5,v5c,v5x -1.81609 -0.92178 -0.89431 :VZERY:v0,v0c,v0x -1.23973 -0.31482 -0.92490 v5,v5c,v5x -1.23973 -0.31482 -0.92490 :VZERX:v0,v0c,v0x -1.85392 -0.95667 -0.89724 v5,v5c,v5x -1.85392 -0.95667 -0.89724 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5258 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 175 LOCAL ORBITAL :E1_0001: E( 1)= -1.7881 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 180 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6845 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 187 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3677 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 188 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6017 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 193 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6034 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 195 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4702094 -3.4698877 -3.4695911 -3.4692863 -1.7500177 :EIG00006: -1.7496875 -1.7452313 -1.7449250 -1.7349084 -1.7346810 :EIG00011: -1.7320235 -1.7301760 -1.7172909 -1.7148175 -1.7145020 :EIG00016: -1.7119335 -1.6525694 -1.6464001 -1.6448924 -1.6418425 :EIG00021: -0.7232573 -0.6789129 -0.6739419 -0.6598355 -0.6569207 :EIG00026: -0.6526992 -0.6378244 -0.6346849 -0.6219175 -0.6178833 :EIG00031: -0.6050687 -0.6032089 -0.4585928 -0.4569010 -0.4539198 :EIG00036: -0.4505977 -0.4391454 -0.4321246 -0.4300828 -0.4276434 :EIG00041: -0.4251324 -0.3978963 -0.3786676 -0.3765530 0.2628615 :EIG00046: 0.2636240 0.2749717 0.2883988 0.3220339 0.3242338 :EIG00051: 0.3265202 0.3512938 0.3529990 0.3567017 0.3612199 :EIG00056: 0.3640184 0.3748806 0.3795257 0.3854733 0.3903381 :EIG00061: 0.3952727 0.3982054 0.4059081 0.4258170 0.4463113 :EIG00066: 0.4507481 0.4537291 0.4666827 0.4717505 0.4741758 :EIG00071: 0.4911825 0.5031311 0.5074979 0.5100205 0.5154972 :EIG00076: 0.5198756 0.5318580 0.5421320 0.5468832 0.5503825 :EIG00081: 0.7719782 0.7752389 0.7806957 0.7973478 0.8554576 :EIG00086: 0.8655270 0.8794525 0.8838232 0.8910188 0.8921724 :EIG00091: 0.8953108 0.8959573 0.9013092 0.9025818 0.9048011 :EIG00096: 0.9106637 0.9124952 0.9152358 0.9175819 0.9203658 :EIG00101: 0.9205970 0.9226426 0.9238105 0.9256807 0.9261578 :EIG00106: 0.9294704 0.9318555 0.9320318 0.9336570 0.9349882 :EIG00111: 0.9354671 0.9367226 0.9380050 0.9408947 0.9416978 :EIG00116: 0.9426819 0.9442562 0.9465483 0.9488351 0.9562769 :EIG00121: 0.9574561 0.9706071 0.9785808 0.9802194 0.9875302 :EIG00126: 0.9973197 0.9981382 1.0031504 1.0155055 1.0241181 :EIG00131: 1.0615888 1.0708176 1.0829946 1.0844664 1.0888301 :EIG00136: 1.0959285 1.1121195 1.1208054 1.1396949 1.1682884 :EIG00141: 1.1741582 1.1853762 1.1871091 1.1896809 1.1984607 :EIG00146: 1.2024571 1.2134381 1.2178190 1.2203005 1.3605689 :EIG00151: 1.4330352 1.4346283 1.4929335 1.5251601 1.5647919 :EIG00156: 1.6579787 1.6630999 1.6922748 1.6976942 1.6988436 :EIG00161: 1.7074882 1.7125592 1.7271963 1.7558613 1.7775693 :EIG00166: 1.7824331 1.7872769 1.7910390 1.8018347 1.8268785 :EIG00171: 1.8411024 1.8625721 1.8736060 1.8864886 1.9159877 :EIG00176: 1.9336748 1.9500905 1.9567265 1.9665449 1.9915884 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542425 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4799 0.0375 1.9805 1.9821 1.9830 0.2426 0.2722 0.4947 0.2877 0.1826 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4386 5.7789 -1.7150 0.0502 -0.5983 0.0056 -0.5888 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: 0.0852 0.3579 0.1667 0.3703 1.4297 0.6203 0.0319 0.3988 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66106 1.98591 -1.34832 3.00938 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691853 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1682 1.7425 1.7391 1.7390 0.0639 0.0804 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6388 4.9429 -0.4497 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4493 0.2776 0.4548 0.3540 0.4338 0.1635 0.4654 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48938 -9.61906 1.68468 1.80471 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732690 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0050 0.0172 0.0041 1.3393 1.3298 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6910 -0.6233 0.0427 -0.8101 0.0065 -1.2708 0.0018 -1.5263 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: 0.0141 0.3962 3.9623 0.4087 0.0107 0.6078 0.0023 0.5794 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55924 0.08687 -0.02299 0.58224 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729476 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0041 0.0158 0.0039 1.3360 1.3362 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6255 0.0398 -0.8225 0.0061 -1.2967 0.0017 -1.5556 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: 0.0142 0.3922 3.9642 0.4092 0.0097 0.5922 0.0021 0.5605 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06822 -0.42904 -0.45785 0.38963 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.070966 :SUM : SUM OF EIGENVALUES = -75.072807086 :XSUM : SUM OF EIGENVALUES = -107.156118365 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24110207383 Phidc= 5.38538693098 Eimp-TrlogGimp= 2.3145264227 Tr(Sigma*G)/2-Phidc= -4.14428485715 = 8.73696584214 sum_i Sigma_oo(i)*n(i)/2= 4.40725588754 *n/2= 4.70519416627 :EORB -1.21839738206 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638838553 Ry :2S 001: 2S -38.327815153 Ry :2PP001: 2P* -31.796173922 Ry :2P 001: 2P -31.372104157 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.452532542 1.069952095 -11.402442903 0.000000000 :1S 002: 1S -2844.608965384 Ry :2S 002: 2S -451.593805212 Ry :2PP002: 2P* -425.808064852 Ry :2P 002: 2P -395.442734160 Ry :3S 002: 3S -95.598118226 Ry :3PP002: 3P* -84.732181431 Ry :3P 002: 3P -78.813666582 Ry :3DD002: 3D* -59.791960968 Ry :3D 002: 3D -58.525790932 Ry :4S 002: 4S -18.303264627 Ry :4PP002: 4P* -14.306420160 Ry :4P 002: 4P -13.048608572 Ry :4DD002: 4D* -6.500089989 Ry :4D 002: 4D -6.281953219 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.617708492 11.468105204 24.020511409 0.000000000 :1S 003: 1S -36.453155951 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.654113405 5.816362181 7.660182579 -15.983350111 :1S 004: 1S -36.456227404 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838150 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.608616 0.000000 8473.913372 8571.521988 :RTO002: 2 491.077993 0.000000 537553.489586 538044.567579 :RTO003: 3 14.975391 0.000000 304.060009 319.035399 :RTO004: 4 14.969218 0.000000 304.061424 319.030642 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3678566 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5424246 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902342 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326904 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294761 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06506 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3091040 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5411774 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901358 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326249 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293930 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011509 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000652 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000661 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000881 :DIS : CHARGE DISTANCE ( 0.0011509 for atom 1 spin 1) 0.0002917 :BIG check (qbig,qrms,qtot) 0.384D-03 0.367D-03 0.292D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.241133374370268E-009 20 :PLANE: INTERSTITIAL TOTAL 55.61510 DISTAN 0.170D-02 % :CHARG: CLM CHARGE TOTAL 1.27515 DISTAN 0.893D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.223D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 217 :INFO : Bounds 0.838D-01 0.200D+00 0.965D+00 0.838D-01 :DIRM : MEMORY 8/8 RESCALE 2.226 RED 1.005 PRED 0.092 NEXT 0.104 :INFO : DMIXM and Projections 0.838D-01 0.104D+00 :DIRP : |BROYD|= 0.102D-03 |PRATT|= 0.361D-03 ANGLE= 137.6 DEGREES :DIRB : |BROYD|= 0.357D-03 |PRATT|= 0.849D-03 ANGLE= 110.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3091489 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5411583 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901584 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326198 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293882 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73705489 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 2.687 -2.375 -1.257 0.000 partial forces :FOR003: 3.ATOM 29.273 -28.520 -6.601 0.000 partial forces :FOR004: 4.ATOM 27.597 -11.159 -18.659 16.998 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.257 0.000 -2.375 partial forces :FCA003: 3.ATOM -6.601 0.000 -28.520 partial forces :FCA004: 4.ATOM -11.159 -18.659 16.998 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.256818477 0.000000000 -2.375417316 partial forces :FGL003: 3.ATOM -6.601042987 0.000000000 -28.519526780 partial forces :FGL004: 4.ATOM -11.158942566 -18.659213611 16.997908731 partial forces ------- LaTiO3.scf0 -------- --------- :ITE240:240. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23796E+00 :EFG001: EFG = -3.49338 *10**21 V / m**2 V20 TOT/SRF= 2.61859 0.06293 V22 TOT/SRF= -0.16105 -0.00996 V22M TOT/SRF= 1.97023 0.02614 V21 TOT/SRF= -0.03103 0.00381 V21M TOT/SRF= -0.29256 -0.01268 -1.67289 1.97023 -0.03103 -3.49338 0.00000 0.00000 1.97023 -1.35079 -0.29256 0.00000 0.44341 0.00000 -0.03103 -0.29256 3.02369 0.00000 0.00000 3.04997 MAIN DIRECTIONS OF THE EFG 1.0000 0.9292 -0.0422 -0.9246 1.0000 -0.0854 -0.0367 0.1246 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.9 :ETA001: ASYMM. ETA = 0.74614 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25898E+00 :EFG002: EFG = -10.87907 *10**21 V / m**2 V20 TOT/SRF= 1.56294 0.00578 V22 TOT/SRF= -2.58904 -0.00712 V22M TOT/SRF= -9.63492 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49140 -9.63492 0.00000 -10.87907 0.00000 0.00000 -9.63492 1.68668 0.00000 0.00000 9.07435 0.00000 0.00000 0.00000 1.80472 0.00000 0.00000 1.80472 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7668 0.0000 0.7668 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66822 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71735E+00 :EFG003: EFG = 1.41382 *10**21 V / m**2 V20 TOT/SRF= 1.22440 0.64263 V22 TOT/SRF= -0.14590 0.10652 V22M TOT/SRF= 0.15713 0.06213 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85281 0.15713 0.00000 -0.92133 0.00000 0.00000 0.15713 -0.56101 0.00000 0.00000 -0.49248 0.00000 0.00000 0.00000 1.41382 0.00000 0.00000 1.41382 MAIN DIRECTIONS OF THE EFG 1.0000 0.4361 0.0000 -0.4361 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.6 :ETA003: ASYMM. ETA = 0.30333 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71688E+00 :EFG004: EFG = -1.49475 *10**21 V / m**2 V20 TOT/SRF= 0.51306 0.15834 V22 TOT/SRF= 0.59514 0.29856 V22M TOT/SRF= -0.35984 0.05889 V21 TOT/SRF= 0.90148 0.55352 V21M TOT/SRF= 0.75084 -0.02918 0.29892 -0.35984 0.90148 1.41642 0.00000 0.00000 -0.35984 -0.89135 0.75084 0.00000 0.07833 0.00000 0.90148 0.75084 0.59244 0.00000 0.00000 -1.49475 MAIN DIRECTIONS OF THE EFG 0.7390 1.0000 0.4872 0.2101 -0.8113 1.0000 1.0000 -0.5686 -0.5702 :ANG004: ANGLE WITH OLD X-AXIS = 56.4 :ETA004: ASYMM. ETA = 0.89520 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.551395705 -3.329931451 10.012167990 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.359293979 -39.982353459 -30.618130282 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.467616447 -16.971979858 -26.303931905 32.975130195 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733291E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733291E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087572E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087572E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9162787E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9162787E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8140948E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8140948E-03 :DEN : DENSITY INTEGRAL = -29861.92121984 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92178 -0.92178 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31483 -0.31483 :VZERO:v0,v0c,v0x -1.81609 -0.92178 -0.89431 v5,v5c,v5x -1.81609 -0.92178 -0.89431 :VZERY:v0,v0c,v0x -1.23974 -0.31483 -0.92490 v5,v5c,v5x -1.23974 -0.31483 -0.92490 :VZERX:v0,v0c,v0x -1.85392 -0.95667 -0.89725 v5,v5c,v5x -1.85392 -0.95667 -0.89725 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5258 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= -1.7881 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 177 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 112 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6845 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 189 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3677 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 192 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 104 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6017 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 193 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6034 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 191 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4702205 -3.4698987 -3.4696021 -3.4692973 -1.7500282 :EIG00006: -1.7496980 -1.7452418 -1.7449356 -1.7349208 -1.7346920 :EIG00011: -1.7320366 -1.7301884 -1.7172988 -1.7148264 -1.7145093 :EIG00016: -1.7119417 -1.6525586 -1.6463897 -1.6448814 -1.6418315 :EIG00021: -0.7232554 -0.6789118 -0.6739400 -0.6598334 -0.6569186 :EIG00026: -0.6526973 -0.6378232 -0.6346842 -0.6219167 -0.6178821 :EIG00031: -0.6050685 -0.6032084 -0.4585846 -0.4568925 -0.4539108 :EIG00036: -0.4505886 -0.4391359 -0.4321157 -0.4300739 -0.4276345 :EIG00041: -0.4251242 -0.3978891 -0.3786600 -0.3765453 0.2628614 :EIG00046: 0.2636245 0.2749706 0.2883994 0.3220312 0.3242328 :EIG00051: 0.3265181 0.3512947 0.3530000 0.3567022 0.3612203 :EIG00056: 0.3640192 0.3748813 0.3795257 0.3854740 0.3903383 :EIG00061: 0.3952739 0.3982059 0.4059086 0.4258175 0.4463121 :EIG00066: 0.4507490 0.4537304 0.4666837 0.4717521 0.4741769 :EIG00071: 0.4911836 0.5031323 0.5074989 0.5100214 0.5154977 :EIG00076: 0.5198766 0.5318591 0.5421329 0.5468843 0.5503832 :EIG00081: 0.7719743 0.7752344 0.7806884 0.7973398 0.8554538 :EIG00086: 0.8655233 0.8794527 0.8838213 0.8910256 0.8921727 :EIG00091: 0.8953142 0.8959612 0.9013166 0.9025842 0.9048111 :EIG00096: 0.9106728 0.9125033 0.9152456 0.9175924 0.9203757 :EIG00101: 0.9206078 0.9226530 0.9238204 0.9256867 0.9261678 :EIG00106: 0.9294799 0.9318651 0.9320418 0.9336634 0.9349984 :EIG00111: 0.9354766 0.9367302 0.9380153 0.9409036 0.9417068 :EIG00116: 0.9426910 0.9442657 0.9465571 0.9488380 0.9562771 :EIG00121: 0.9574625 0.9706103 0.9785775 0.9802167 0.9875261 :EIG00126: 0.9973202 0.9981420 1.0031521 1.0155038 1.0241236 :EIG00131: 1.0615922 1.0708229 1.0830003 1.0844625 1.0888342 :EIG00136: 1.0959327 1.1121217 1.1208078 1.1396973 1.1682948 :EIG00141: 1.1741654 1.1853706 1.1871141 1.1896743 1.1984613 :EIG00146: 1.2024569 1.2134437 1.2178245 1.2203069 1.3605718 :EIG00151: 1.4330380 1.4346315 1.4929366 1.5251631 1.5647948 :EIG00156: 1.6579821 1.6631032 1.6922758 1.6976952 1.6988451 :EIG00161: 1.7074891 1.7125604 1.7271994 1.7558612 1.7775694 :EIG00166: 1.7824357 1.7872777 1.7910400 1.8018345 1.8268804 :EIG00171: 1.8411027 1.8625735 1.8736077 1.8864908 1.9159892 :EIG00176: 1.9336767 1.9500907 1.9567281 1.9665463 1.9915890 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542470 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4800 0.0375 1.9805 1.9821 1.9830 0.2426 0.2722 0.4948 0.2877 0.1826 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4386 5.7789 -1.7150 0.0502 -0.5983 0.0056 -0.5888 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: 0.0852 0.3578 0.1667 0.3703 1.4297 0.6203 0.0319 0.3988 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66126 1.98582 -1.34828 3.00954 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691815 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1682 1.7425 1.7391 1.7390 0.0639 0.0804 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6388 4.9429 -0.4497 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4493 0.2776 0.4548 0.3540 0.4338 0.1634 0.4654 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48928 -9.61913 1.68466 1.80462 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732689 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0050 0.0172 0.0041 1.3393 1.3298 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6910 -0.6233 0.0427 -0.8101 0.0065 -1.2708 0.0018 -1.5263 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: 0.0141 0.3962 3.9623 0.4087 0.0107 0.6078 0.0023 0.5794 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55934 0.08685 -0.02321 0.58256 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729473 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0041 0.0158 0.0039 1.3360 1.3362 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6255 0.0398 -0.8225 0.0061 -1.2967 0.0017 -1.5556 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: 0.0142 0.3922 3.9642 0.4092 0.0097 0.5922 0.0021 0.5605 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06831 -0.42901 -0.45803 0.38972 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.071038 :SUM : SUM OF EIGENVALUES = -75.072744184 :XSUM : SUM OF EIGENVALUES = -107.156107527 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24110207383 Phidc= 5.38538693098 Eimp-TrlogGimp= 2.3145264227 Tr(Sigma*G)/2-Phidc= -4.14428485715 = 8.73696584214 sum_i Sigma_oo(i)*n(i)/2= 4.40725588754 *n/2= 4.70519416627 :EORB -1.21839738206 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638850222 Ry :2S 001: 2S -38.327826555 Ry :2PP001: 2P* -31.796185292 Ry :2P 001: 2P -31.372115531 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.328806430 0.958184861 -11.288212299 0.000000000 :1S 002: 1S -2844.608946297 Ry :2S 002: 2S -451.593790409 Ry :2PP002: 2P* -425.808049275 Ry :2P 002: 2P -395.442718863 Ry :3S 002: 3S -95.598107842 Ry :3PP002: 3P* -84.732170842 Ry :3P 002: 3P -78.813656148 Ry :3DD002: 3D* -59.791950132 Ry :3D 002: 3D -58.525780160 Ry :4S 002: 4S -18.303253971 Ry :4PP002: 4P* -14.306409316 Ry :4P 002: 4P -13.048597529 Ry :4DD002: 4D* -6.500078608 Ry :4D 002: 4D -6.281941784 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.621718958 11.464564860 24.026645060 0.000000000 :1S 003: 1S -36.453152621 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.650486108 5.819221202 7.657914451 -15.979162773 :1S 004: 1S -36.456219178 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838150 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.608667 0.000000 8473.913363 8571.522030 :RTO002: 2 491.075211 0.000000 537553.489063 538044.564274 :RTO003: 3 14.975357 0.000000 304.059998 319.035355 :RTO004: 4 14.969185 0.000000 304.061407 319.030592 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3678627 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5424701 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901964 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326893 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294730 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06507 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3091489 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5411583 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901584 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326198 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293882 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012045 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000479 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000688 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000809 :DIS : CHARGE DISTANCE ( 0.0012045 for atom 1 spin 1) 0.0002966 :BIG check (qbig,qrms,qtot) 0.401D-03 0.384D-03 0.297D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.355814253605666E-009 20 :PLANE: INTERSTITIAL TOTAL 55.61532 DISTAN 0.175D-02 % :CHARG: CLM CHARGE TOTAL 1.27515 DISTAN 0.935D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.223D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 218 :INFO : Bounds 0.803D-01 0.200D+00 0.107D+01 0.803D-01 :DIRM : MEMORY 8/8 RESCALE 2.228 RED 1.043 PRED 0.104 NEXT 0.093 :INFO : DMIXM and Projections 0.803D-01 0.934D-01 :DIRP : |BROYD|= 0.129D-03 |PRATT|= 0.355D-03 ANGLE= 116.6 DEGREES :DIRB : |BROYD|= 0.396D-03 |PRATT|= 0.849D-03 ANGLE= 85.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3091768 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5411619 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901503 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326192 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293872 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73700502 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 2.693 -2.372 -1.276 0.000 partial forces :FOR003: 3.ATOM 29.270 -28.518 -6.591 0.000 partial forces :FOR004: 4.ATOM 27.585 -11.153 -18.646 16.996 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.276 0.000 -2.372 partial forces :FCA003: 3.ATOM -6.591 0.000 -28.518 partial forces :FCA004: 4.ATOM -11.153 -18.646 16.996 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.276044309 0.000000000 -2.371746590 partial forces :FGL003: 3.ATOM -6.591485222 0.000000000 -28.517788599 partial forces :FGL004: 4.ATOM -11.152758656 -18.646017454 16.995967422 partial forces ------- LaTiO3.scf0 -------- --------- :ITE241:241. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23795E+00 :EFG001: EFG = -3.49206 *10**21 V / m**2 V20 TOT/SRF= 2.61842 0.06293 V22 TOT/SRF= -0.16188 -0.00998 V22M TOT/SRF= 1.96901 0.02611 V21 TOT/SRF= -0.03178 0.00380 V21M TOT/SRF= -0.29147 -0.01265 -1.67362 1.96901 -0.03178 -3.49206 0.00000 0.00000 1.96901 -1.34986 -0.29147 0.00000 0.44241 0.00000 -0.03178 -0.29147 3.02349 0.00000 0.00000 3.04965 MAIN DIRECTIONS OF THE EFG 1.0000 0.9287 -0.0422 -0.9241 1.0000 -0.0851 -0.0365 0.1244 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.9 :ETA001: ASYMM. ETA = 0.74662 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25899E+00 :EFG002: EFG = -10.87950 *10**21 V / m**2 V20 TOT/SRF= 1.56318 0.00578 V22 TOT/SRF= -2.58887 -0.00712 V22M TOT/SRF= -9.63526 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49137 -9.63526 0.00000 -10.87950 0.00000 0.00000 -9.63526 1.68637 0.00000 0.00000 9.07449 0.00000 0.00000 0.00000 1.80501 0.00000 0.00000 1.80501 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7668 0.0000 0.7668 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66818 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71735E+00 :EFG003: EFG = 1.41426 *10**21 V / m**2 V20 TOT/SRF= 1.22478 0.64265 V22 TOT/SRF= -0.14565 0.10652 V22M TOT/SRF= 0.15709 0.06214 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85278 0.15709 0.00000 -0.92135 0.00000 0.00000 0.15709 -0.56148 0.00000 0.00000 -0.49291 0.00000 0.00000 0.00000 1.41426 0.00000 0.00000 1.41426 MAIN DIRECTIONS OF THE EFG 1.0000 0.4365 0.0000 -0.4365 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.6 :ETA003: ASYMM. ETA = 0.30294 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71688E+00 :EFG004: EFG = -1.49489 *10**21 V / m**2 V20 TOT/SRF= 0.51313 0.15834 V22 TOT/SRF= 0.59542 0.29856 V22M TOT/SRF= -0.35980 0.05890 V21 TOT/SRF= 0.90177 0.55352 V21M TOT/SRF= 0.75071 -0.02917 0.29916 -0.35980 0.90177 1.41679 0.00000 0.00000 -0.35980 -0.89168 0.75071 0.00000 0.07810 0.00000 0.90177 0.75071 0.59251 0.00000 0.00000 -1.49489 MAIN DIRECTIONS OF THE EFG 0.7393 1.0000 0.4871 0.2100 -0.8114 1.0000 1.0000 -0.5689 -0.5701 :ANG004: ANGLE WITH OLD X-AXIS = 56.4 :ETA004: ASYMM. ETA = 0.89551 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.774508186 -3.333034322 10.246019171 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.372959339 -39.986077642 -30.635741013 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.500705989 -16.981768852 -26.338964126 32.987766535 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733304E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733304E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087640E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087640E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9161916E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9161916E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8140552E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8140552E-03 :DEN : DENSITY INTEGRAL = -29861.92284157 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92178 -0.92178 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31483 -0.31483 :VZERO:v0,v0c,v0x -1.81609 -0.92178 -0.89431 v5,v5c,v5x -1.81609 -0.92178 -0.89431 :VZERY:v0,v0c,v0x -1.23973 -0.31483 -0.92491 v5,v5c,v5x -1.23973 -0.31483 -0.92491 :VZERX:v0,v0c,v0x -1.85392 -0.95667 -0.89724 v5,v5c,v5x -1.85392 -0.95667 -0.89724 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5258 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 178 LOCAL ORBITAL :E1_0001: E( 1)= -1.7881 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 182 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6845 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 188 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3677 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 193 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6017 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 196 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6034 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 193 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4702171 -3.4698953 -3.4695987 -3.4692939 -1.7500246 :EIG00006: -1.7496944 -1.7452383 -1.7449320 -1.7349142 -1.7346878 :EIG00011: -1.7320287 -1.7301820 -1.7172996 -1.7148247 -1.7145114 :EIG00016: -1.7119421 -1.6525572 -1.6463884 -1.6448799 -1.6418301 :EIG00021: -0.7232549 -0.6789128 -0.6739413 -0.6598345 -0.6569210 :EIG00026: -0.6526985 -0.6378229 -0.6346847 -0.6219169 -0.6178847 :EIG00031: -0.6050685 -0.6032108 -0.4585835 -0.4568914 -0.4539099 :EIG00036: -0.4505876 -0.4391345 -0.4321149 -0.4300731 -0.4276337 :EIG00041: -0.4251234 -0.3978883 -0.3786593 -0.3765446 0.2628606 :EIG00046: 0.2636250 0.2749707 0.2883953 0.3220326 0.3242301 :EIG00051: 0.3265181 0.3512945 0.3529999 0.3567026 0.3612210 :EIG00056: 0.3640189 0.3748804 0.3795253 0.3854742 0.3903382 :EIG00061: 0.3952714 0.3982052 0.4059089 0.4258154 0.4463104 :EIG00066: 0.4507450 0.4537286 0.4666828 0.4717495 0.4741761 :EIG00071: 0.4911823 0.5031313 0.5074977 0.5100213 0.5154975 :EIG00076: 0.5198767 0.5318588 0.5421320 0.5468819 0.5503819 :EIG00081: 0.7719749 0.7752354 0.7806931 0.7973445 0.8554554 :EIG00086: 0.8655271 0.8794541 0.8838230 0.8910284 0.8921757 :EIG00091: 0.8953167 0.8959641 0.9013194 0.9025883 0.9048145 :EIG00096: 0.9106759 0.9125060 0.9152493 0.9175961 0.9203791 :EIG00101: 0.9206111 0.9226562 0.9238235 0.9256887 0.9261714 :EIG00106: 0.9294835 0.9318687 0.9320450 0.9336675 0.9350020 :EIG00111: 0.9354803 0.9367331 0.9380188 0.9409068 0.9417098 :EIG00116: 0.9426944 0.9442697 0.9465603 0.9488402 0.9562806 :EIG00121: 0.9574646 0.9706120 0.9785805 0.9802194 0.9875271 :EIG00126: 0.9973217 0.9981433 1.0031529 1.0155036 1.0241247 :EIG00131: 1.0615932 1.0708239 1.0830014 1.0844617 1.0888343 :EIG00136: 1.0959333 1.1121231 1.1208085 1.1396995 1.1682961 :EIG00141: 1.1741665 1.1853741 1.1871147 1.1896788 1.1984615 :EIG00146: 1.2024560 1.2134446 1.2178256 1.2203079 1.3605722 :EIG00151: 1.4330395 1.4346319 1.4929378 1.5251635 1.5647955 :EIG00156: 1.6579827 1.6631046 1.6922771 1.6976960 1.6988457 :EIG00161: 1.7074901 1.7125619 1.7272005 1.7558629 1.7775696 :EIG00166: 1.7824357 1.7872778 1.7910409 1.8018350 1.8268805 :EIG00171: 1.8411042 1.8625749 1.8736089 1.8864918 1.9159893 :EIG00176: 1.9336767 1.9500923 1.9567282 1.9665473 1.9915905 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542396 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4799 0.0375 1.9805 1.9821 1.9830 0.2426 0.2722 0.4948 0.2877 0.1826 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4386 5.7789 -1.7150 0.0502 -0.5983 0.0056 -0.5888 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: 0.0852 0.3579 0.1667 0.3703 1.4297 0.6203 0.0319 0.3988 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66087 1.98612 -1.34848 3.00935 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691782 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1682 1.7425 1.7390 1.7390 0.0639 0.0804 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6388 4.9429 -0.4497 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4493 0.2776 0.4548 0.3540 0.4338 0.1634 0.4654 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48940 -9.61901 1.68475 1.80465 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732682 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0050 0.0172 0.0041 1.3393 1.3298 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6909 -0.6233 0.0427 -0.8101 0.0065 -1.2708 0.0018 -1.5264 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: 0.0141 0.3962 3.9623 0.4087 0.0107 0.6078 0.0023 0.5794 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55936 0.08686 -0.02321 0.58257 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729482 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0041 0.0158 0.0039 1.3360 1.3362 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6255 0.0398 -0.8225 0.0061 -1.2967 0.0017 -1.5556 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: 0.0142 0.3922 3.9643 0.4092 0.0097 0.5922 0.0021 0.5605 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06829 -0.42900 -0.45798 0.38968 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.071013 :SUM : SUM OF EIGENVALUES = -75.072709146 :XSUM : SUM OF EIGENVALUES = -107.156102124 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24110207383 Phidc= 5.38538693098 Eimp-TrlogGimp= 2.3145264227 Tr(Sigma*G)/2-Phidc= -4.14428485715 = 8.73696584214 sum_i Sigma_oo(i)*n(i)/2= 4.40725588754 *n/2= 4.70519416627 :EORB -1.21839738206 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638835786 Ry :2S 001: 2S -38.327821201 Ry :2PP001: 2P* -31.796178995 Ry :2P 001: 2P -31.372109290 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.527763356 0.974749503 -11.486478634 0.000000000 :1S 002: 1S -2844.608939425 Ry :2S 002: 2S -451.593781784 Ry :2PP002: 2P* -425.808040959 Ry :2P 002: 2P -395.442710436 Ry :3S 002: 3S -95.598098047 Ry :3PP002: 3P* -84.732161088 Ry :3P 002: 3P -78.813646397 Ry :3DD002: 3D* -59.791940395 Ry :3D 002: 3D -58.525770415 Ry :4S 002: 4S -18.303247186 Ry :4PP002: 4P* -14.306402779 Ry :4P 002: 4P -13.048591294 Ry :4DD002: 4D* -6.500072997 Ry :4D 002: 4D -6.281936239 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.621396193 11.469295799 24.024029411 0.000000000 :1S 003: 1S -36.453161140 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.660136748 5.819414051 7.667085073 -15.985960405 :1S 004: 1S -36.456227450 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838149 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.608711 0.000000 8473.913278 8571.521989 :RTO002: 2 491.072651 0.000000 537553.488775 538044.561426 :RTO003: 3 14.975167 0.000000 304.060010 319.035177 :RTO004: 4 14.969216 0.000000 304.061426 319.030643 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3678090 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5423962 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901639 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326820 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294815 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06463 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3091768 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5411619 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901503 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326192 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293872 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011171 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000470 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000674 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000954 :DIS : CHARGE DISTANCE ( 0.0011171 for atom 1 spin 1) 0.0002845 :BIG check (qbig,qrms,qtot) 0.372D-03 0.357D-03 0.284D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.110852967520468E-009 20 :PLANE: INTERSTITIAL TOTAL 55.61552 DISTAN 0.165D-02 % :CHARG: CLM CHARGE TOTAL 1.27515 DISTAN 0.876D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.222D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 219 :INFO : Bounds 0.856D-01 0.200D+00 0.100D+01 0.856D-01 :DIRM : MEMORY 8/8 RESCALE 2.222 RED 0.938 PRED 0.093 NEXT 0.100 :INFO : DMIXM and Projections 0.856D-01 0.998D-01 :DIRP : |BROYD|= 0.555D-04 |PRATT|= 0.357D-03 ANGLE= 56.6 DEGREES :DIRB : |BROYD|= 0.171D-03 |PRATT|= 0.849D-03 ANGLE= 66.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3090846 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5411678 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901631 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326171 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293904 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73702706 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 2.665 -2.358 -1.240 0.000 partial forces :FOR003: 3.ATOM 29.273 -28.517 -6.612 0.000 partial forces :FOR004: 4.ATOM 27.610 -11.162 -18.672 17.002 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.240 0.000 -2.358 partial forces :FCA003: 3.ATOM -6.612 0.000 -28.517 partial forces :FCA004: 4.ATOM -11.162 -18.672 17.002 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.240459463 0.000000000 -2.358284819 partial forces :FGL003: 3.ATOM -6.611711602 0.000000000 -28.516781843 partial forces :FGL004: 4.ATOM -11.162354801 -18.671879053 17.001806130 partial forces ------- LaTiO3.scf0 -------- --------- :ITE242:242. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23795E+00 :EFG001: EFG = -3.49133 *10**21 V / m**2 V20 TOT/SRF= 2.61821 0.06293 V22 TOT/SRF= -0.16213 -0.00999 V22M TOT/SRF= 1.96841 0.02610 V21 TOT/SRF= -0.03208 0.00379 V21M TOT/SRF= -0.29111 -0.01265 -1.67375 1.96841 -0.03208 -3.49133 0.00000 0.00000 1.96841 -1.34949 -0.29111 0.00000 0.44197 0.00000 -0.03208 -0.29111 3.02324 0.00000 0.00000 3.04937 MAIN DIRECTIONS OF THE EFG 1.0000 0.9285 -0.0423 -0.9240 1.0000 -0.0851 -0.0364 0.1243 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.9 :ETA001: ASYMM. ETA = 0.74682 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25899E+00 :EFG002: EFG = -10.87967 *10**21 V / m**2 V20 TOT/SRF= 1.56333 0.00578 V22 TOT/SRF= -2.58860 -0.00712 V22M TOT/SRF= -9.63542 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49119 -9.63542 0.00000 -10.87967 0.00000 0.00000 -9.63542 1.68601 0.00000 0.00000 9.07450 0.00000 0.00000 0.00000 1.80517 0.00000 0.00000 1.80517 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7668 0.0000 0.7668 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66816 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71735E+00 :EFG003: EFG = 1.41417 *10**21 V / m**2 V20 TOT/SRF= 1.22471 0.64266 V22 TOT/SRF= -0.14574 0.10652 V22M TOT/SRF= 0.15708 0.06214 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85283 0.15708 0.00000 -0.92136 0.00000 0.00000 0.15708 -0.56135 0.00000 0.00000 -0.49281 0.00000 0.00000 0.00000 1.41417 0.00000 0.00000 1.41417 MAIN DIRECTIONS OF THE EFG 1.0000 0.4363 0.0000 -0.4363 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.6 :ETA003: ASYMM. ETA = 0.30304 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71688E+00 :EFG004: EFG = -1.49498 *10**21 V / m**2 V20 TOT/SRF= 0.51310 0.15834 V22 TOT/SRF= 0.59547 0.29856 V22M TOT/SRF= -0.35988 0.05890 V21 TOT/SRF= 0.90186 0.55352 V21M TOT/SRF= 0.75071 -0.02917 0.29923 -0.35988 0.90186 1.41686 0.00000 0.00000 -0.35988 -0.89171 0.75071 0.00000 0.07813 0.00000 0.90186 0.75071 0.59247 0.00000 0.00000 -1.49498 MAIN DIRECTIONS OF THE EFG 0.7393 1.0000 0.4871 0.2099 -0.8115 1.0000 1.0000 -0.5690 -0.5701 :ANG004: ANGLE WITH OLD X-AXIS = 56.4 :ETA004: ASYMM. ETA = 0.89548 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.780555775 -3.339772288 10.250185553 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.386461035 -40.000634702 -30.638940567 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.514522313 -16.991692549 -26.352865712 32.990613733 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733315E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733315E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087653E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087653E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9161853E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9161853E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8140444E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8140444E-03 :DEN : DENSITY INTEGRAL = -29861.92423059 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92178 -0.92178 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31483 -0.31483 :VZERO:v0,v0c,v0x -1.81609 -0.92178 -0.89431 v5,v5c,v5x -1.81609 -0.92178 -0.89431 :VZERY:v0,v0c,v0x -1.23973 -0.31483 -0.92491 v5,v5c,v5x -1.23973 -0.31483 -0.92491 :VZERX:v0,v0c,v0x -1.85392 -0.95667 -0.89724 v5,v5c,v5x -1.85392 -0.95667 -0.89724 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5258 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= -1.7881 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 176 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6845 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 184 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3677 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 185 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6017 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 197 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6034 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 193 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4702153 -3.4698936 -3.4695969 -3.4692921 -1.7500232 :EIG00006: -1.7496930 -1.7452369 -1.7449306 -1.7349118 -1.7346860 :EIG00011: -1.7320259 -1.7301796 -1.7172992 -1.7148237 -1.7145114 :EIG00016: -1.7119417 -1.6525532 -1.6463845 -1.6448759 -1.6418260 :EIG00021: -0.7232545 -0.6789140 -0.6739426 -0.6598355 -0.6569235 :EIG00026: -0.6526997 -0.6378226 -0.6346855 -0.6219174 -0.6178877 :EIG00031: -0.6050687 -0.6032138 -0.4585809 -0.4568887 -0.4539073 :EIG00036: -0.4505848 -0.4391313 -0.4321125 -0.4300706 -0.4276313 :EIG00041: -0.4251212 -0.3978859 -0.3786570 -0.3765423 0.2628593 :EIG00046: 0.2636246 0.2749703 0.2883917 0.3220326 0.3242277 :EIG00051: 0.3265174 0.3512938 0.3529993 0.3567025 0.3612208 :EIG00056: 0.3640180 0.3748788 0.3795244 0.3854740 0.3903370 :EIG00061: 0.3952690 0.3982041 0.4059084 0.4258122 0.4463079 :EIG00066: 0.4507411 0.4537263 0.4666812 0.4717461 0.4741752 :EIG00071: 0.4911802 0.5031299 0.5074958 0.5100212 0.5154973 :EIG00076: 0.5198768 0.5318581 0.5421308 0.5468799 0.5503805 :EIG00081: 0.7719749 0.7752354 0.7806943 0.7973459 0.8554559 :EIG00086: 0.8655290 0.8794551 0.8838243 0.8910314 0.8921781 :EIG00091: 0.8953197 0.8959674 0.9013230 0.9025914 0.9048190 :EIG00096: 0.9106801 0.9125101 0.9152540 0.9176010 0.9203836 :EIG00101: 0.9206159 0.9226608 0.9238279 0.9256921 0.9261762 :EIG00106: 0.9294881 0.9318735 0.9320496 0.9336719 0.9350070 :EIG00111: 0.9354851 0.9367373 0.9380238 0.9409110 0.9417141 :EIG00116: 0.9426989 0.9442746 0.9465646 0.9488431 0.9562830 :EIG00121: 0.9574674 0.9706139 0.9785820 0.9802207 0.9875279 :EIG00126: 0.9973228 0.9981449 1.0031538 1.0155040 1.0241258 :EIG00131: 1.0615933 1.0708249 1.0830025 1.0844618 1.0888355 :EIG00136: 1.0959344 1.1121242 1.1208096 1.1397009 1.1682978 :EIG00141: 1.1741683 1.1853757 1.1871161 1.1896806 1.1984623 :EIG00146: 1.2024563 1.2134462 1.2178273 1.2203096 1.3605721 :EIG00151: 1.4330395 1.4346317 1.4929381 1.5251633 1.5647954 :EIG00156: 1.6579823 1.6631051 1.6922765 1.6976955 1.6988451 :EIG00161: 1.7074893 1.7125615 1.7272003 1.7558625 1.7775688 :EIG00166: 1.7824353 1.7872773 1.7910402 1.8018344 1.8268802 :EIG00171: 1.8411043 1.8625745 1.8736086 1.8864916 1.9159889 :EIG00176: 1.9336761 1.9500915 1.9567274 1.9665464 1.9915902 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542364 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4799 0.0375 1.9805 1.9821 1.9830 0.2426 0.2722 0.4948 0.2877 0.1826 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4386 5.7788 -1.7150 0.0502 -0.5983 0.0056 -0.5888 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: 0.0852 0.3579 0.1667 0.3703 1.4297 0.6203 0.0319 0.3988 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66081 1.98620 -1.34845 3.00925 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691760 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2204 0.3682 0.1682 1.7425 1.7390 1.7389 0.0639 0.0804 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6388 4.9429 -0.4497 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4493 0.2776 0.4548 0.3540 0.4338 0.1634 0.4654 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48941 -9.61902 1.68487 1.80454 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732714 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0050 0.0172 0.0041 1.3393 1.3298 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6910 -0.6233 0.0427 -0.8101 0.0065 -1.2708 0.0018 -1.5263 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: 0.0141 0.3962 3.9623 0.4087 0.0107 0.6078 0.0023 0.5794 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55936 0.08686 -0.02324 0.58261 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729481 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0041 0.0158 0.0039 1.3360 1.3362 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6255 0.0398 -0.8225 0.0061 -1.2967 0.0017 -1.5556 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: 0.0142 0.3922 3.9643 0.4092 0.0097 0.5922 0.0021 0.5605 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06829 -0.42899 -0.45796 0.38967 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.071004 :SUM : SUM OF EIGENVALUES = -75.072697981 :XSUM : SUM OF EIGENVALUES = -107.156177091 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24110207383 Phidc= 5.38538693098 Eimp-TrlogGimp= 2.3145264227 Tr(Sigma*G)/2-Phidc= -4.14428485715 = 8.73696584214 sum_i Sigma_oo(i)*n(i)/2= 4.40725588754 *n/2= 4.70519416627 :EORB -1.21839738206 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638827309 Ry :2S 001: 2S -38.327816543 Ry :2PP001: 2P* -31.796173903 Ry :2P 001: 2P -31.372104225 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.528300071 0.984578989 -11.486178944 0.000000000 :1S 002: 1S -2844.608932238 Ry :2S 002: 2S -451.593775049 Ry :2PP002: 2P* -425.808034174 Ry :2P 002: 2P -395.442703672 Ry :3S 002: 3S -95.598091502 Ry :3PP002: 3P* -84.732154530 Ry :3P 002: 3P -78.813639854 Ry :3DD002: 3D* -59.791933837 Ry :3D 002: 3D -58.525763861 Ry :4S 002: 4S -18.303240957 Ry :4PP002: 4P* -14.306396554 Ry :4P 002: 4P -13.048585076 Ry :4DD002: 4D* -6.500066842 Ry :4D 002: 4D -6.281930093 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.619586761 11.473076442 24.020218905 0.000000000 :1S 003: 1S -36.453168660 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.663487777 5.820976511 7.670148484 -15.987833834 :1S 004: 1S -36.456226372 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838149 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.608436 0.000000 8473.913238 8571.521673 :RTO002: 2 491.081426 0.000000 537553.488693 538044.570119 :RTO003: 3 14.975385 0.000000 304.060015 319.035399 :RTO004: 4 14.969208 0.000000 304.061431 319.030639 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3678094 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5423638 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901415 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327137 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294815 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06454 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3090846 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5411678 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901631 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326171 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293904 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010714 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000588 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001001 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000909 :DIS : CHARGE DISTANCE ( 0.0010714 for atom 1 spin 1) 0.0002825 :BIG check (qbig,qrms,qtot) 0.357D-03 0.343D-03 0.282D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.023429942805869E-009 20 :PLANE: INTERSTITIAL TOTAL 55.61547 DISTAN 0.162D-02 % :CHARG: CLM CHARGE TOTAL 1.27515 DISTAN 0.846D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.222D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 220 :INFO : Bounds 0.884D-01 0.200D+00 0.115D+01 0.884D-01 :DIRM : MEMORY 8/8 RESCALE 2.217 RED 0.968 PRED 0.100 NEXT 0.087 :INFO : DMIXM and Projections 0.884D-01 0.872D-01 :DIRP : |BROYD|= 0.218D-03 |PRATT|= 0.360D-03 ANGLE= 31.8 DEGREES :DIRB : |BROYD|= 0.486D-03 |PRATT|= 0.849D-03 ANGLE= 58.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.088 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3087235 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5411925 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902024 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326200 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294021 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73703025 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 2.660 -2.355 -1.236 0.000 partial forces :FOR003: 3.ATOM 29.285 -28.528 -6.619 0.000 partial forces :FOR004: 4.ATOM 27.621 -11.171 -18.683 17.003 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.236 0.000 -2.355 partial forces :FCA003: 3.ATOM -6.619 0.000 -28.528 partial forces :FCA004: 4.ATOM -11.171 -18.683 17.003 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.235993391 0.000000000 -2.355193299 partial forces :FGL003: 3.ATOM -6.618721662 0.000000000 -28.527558260 partial forces :FGL004: 4.ATOM -11.170716038 -18.682717228 17.002779899 partial forces ------- LaTiO3.scf0 -------- --------- :ITE243:243. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23794E+00 :EFG001: EFG = -3.48899 *10**21 V / m**2 V20 TOT/SRF= 2.61739 0.06293 V22 TOT/SRF= -0.16284 -0.01000 V22M TOT/SRF= 1.96655 0.02608 V21 TOT/SRF= -0.03294 0.00378 V21M TOT/SRF= -0.29001 -0.01264 -1.67399 1.96655 -0.03294 -3.48899 0.00000 0.00000 1.96655 -1.34830 -0.29001 0.00000 0.44068 0.00000 -0.03294 -0.29001 3.02230 0.00000 0.00000 3.04831 MAIN DIRECTIONS OF THE EFG 1.0000 0.9280 -0.0423 -0.9235 1.0000 -0.0849 -0.0361 0.1242 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.9 :ETA001: ASYMM. ETA = 0.74739 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25898E+00 :EFG002: EFG = -10.88011 *10**21 V / m**2 V20 TOT/SRF= 1.56369 0.00578 V22 TOT/SRF= -2.58788 -0.00712 V22M TOT/SRF= -9.63586 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49068 -9.63586 0.00000 -10.88011 0.00000 0.00000 -9.63586 1.68509 0.00000 0.00000 9.07452 0.00000 0.00000 0.00000 1.80559 0.00000 0.00000 1.80559 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7669 0.0000 0.7669 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66809 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71733E+00 :EFG003: EFG = 1.41371 *10**21 V / m**2 V20 TOT/SRF= 1.22431 0.64268 V22 TOT/SRF= -0.14616 0.10651 V22M TOT/SRF= 0.15707 0.06214 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85302 0.15707 0.00000 -0.92141 0.00000 0.00000 0.15707 -0.56070 0.00000 0.00000 -0.49230 0.00000 0.00000 0.00000 1.41371 0.00000 0.00000 1.41371 MAIN DIRECTIONS OF THE EFG 1.0000 0.4354 0.0000 -0.4354 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.5 :ETA003: ASYMM. ETA = 0.30354 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71687E+00 :EFG004: EFG = -1.49522 *10**21 V / m**2 V20 TOT/SRF= 0.51300 0.15833 V22 TOT/SRF= 0.59554 0.29856 V22M TOT/SRF= -0.36015 0.05890 V21 TOT/SRF= 0.90200 0.55353 V21M TOT/SRF= 0.75073 -0.02916 0.29935 -0.36015 0.90200 1.41691 0.00000 0.00000 -0.36015 -0.89172 0.75073 0.00000 0.07831 0.00000 0.90200 0.75073 0.59237 0.00000 0.00000 -1.49522 MAIN DIRECTIONS OF THE EFG 0.7395 1.0000 0.4873 0.2098 -0.8118 1.0000 1.0000 -0.5692 -0.5701 :ANG004: ANGLE WITH OLD X-AXIS = 56.4 :ETA004: ASYMM. ETA = 0.89525 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.764183306 -3.430274886 10.202982724 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.424378542 -40.044204456 -30.644406354 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.545409099 -17.018011087 -26.383678057 32.995046913 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733320E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733320E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087685E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087685E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9161783E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9161783E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8140261E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8140261E-03 :DEN : DENSITY INTEGRAL = -29861.92713478 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92177 -0.92177 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31482 -0.31482 :VZERO:v0,v0c,v0x -1.81607 -0.92177 -0.89431 v5,v5c,v5x -1.81607 -0.92177 -0.89431 :VZERY:v0,v0c,v0x -1.23972 -0.31482 -0.92490 v5,v5c,v5x -1.23972 -0.31482 -0.92490 :VZERX:v0,v0c,v0x -1.85390 -0.95666 -0.89724 v5,v5c,v5x -1.85390 -0.95666 -0.89724 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5258 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 177 LOCAL ORBITAL :E1_0001: E( 1)= -1.7881 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 180 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6845 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 180 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3677 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 192 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 101 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6017 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 192 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6034 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 197 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4702089 -3.4698872 -3.4695906 -3.4692858 -1.7500165 :EIG00006: -1.7496864 -1.7452302 -1.7449238 -1.7349039 -1.7346795 :EIG00011: -1.7320171 -1.7301717 -1.7172985 -1.7148213 -1.7145114 :EIG00016: -1.7119407 -1.6525457 -1.6463769 -1.6448682 -1.6418182 :EIG00021: -0.7232555 -0.6789175 -0.6739461 -0.6598385 -0.6569287 :EIG00026: -0.6527029 -0.6378238 -0.6346884 -0.6219196 -0.6178936 :EIG00031: -0.6050708 -0.6032198 -0.4585769 -0.4568843 -0.4539031 :EIG00036: -0.4505802 -0.4391258 -0.4321084 -0.4300663 -0.4276275 :EIG00041: -0.4251175 -0.3978821 -0.3786533 -0.3765385 0.2628553 :EIG00046: 0.2636219 0.2749680 0.2883845 0.3220317 0.3242228 :EIG00051: 0.3265153 0.3512908 0.3529965 0.3567006 0.3612187 :EIG00056: 0.3640150 0.3748746 0.3795212 0.3854717 0.3903336 :EIG00061: 0.3952635 0.3982006 0.4059057 0.4258058 0.4463024 :EIG00066: 0.4507336 0.4537211 0.4666768 0.4717396 0.4741716 :EIG00071: 0.4911751 0.5031259 0.5074912 0.5100192 0.5154955 :EIG00076: 0.5198752 0.5318555 0.5421276 0.5468750 0.5503767 :EIG00081: 0.7719746 0.7752356 0.7806978 0.7973500 0.8554579 :EIG00086: 0.8655331 0.8794568 0.8838277 0.8910366 0.8921836 :EIG00091: 0.8953260 0.8959744 0.9013299 0.9025979 0.9048282 :EIG00096: 0.9106883 0.9125184 0.9152633 0.9176110 0.9203926 :EIG00101: 0.9206255 0.9226701 0.9238369 0.9256993 0.9261862 :EIG00106: 0.9294976 0.9318832 0.9320590 0.9336812 0.9350171 :EIG00111: 0.9354950 0.9367461 0.9380340 0.9409197 0.9417227 :EIG00116: 0.9427082 0.9442845 0.9465736 0.9488491 0.9562877 :EIG00121: 0.9574727 0.9706177 0.9785857 0.9802239 0.9875301 :EIG00126: 0.9973247 0.9981471 1.0031548 1.0155053 1.0241265 :EIG00131: 1.0615916 1.0708255 1.0830032 1.0844628 1.0888366 :EIG00136: 1.0959355 1.1121255 1.1208109 1.1397032 1.1682996 :EIG00141: 1.1741703 1.1853801 1.1871177 1.1896858 1.1984638 :EIG00146: 1.2024570 1.2134480 1.2178293 1.2203117 1.3605701 :EIG00151: 1.4330375 1.4346297 1.4929366 1.5251609 1.5647932 :EIG00156: 1.6579796 1.6631038 1.6922734 1.6976926 1.6988422 :EIG00161: 1.7074861 1.7125588 1.7271975 1.7558602 1.7775662 :EIG00166: 1.7824327 1.7872750 1.7910370 1.8018321 1.8268783 :EIG00171: 1.8411028 1.8625722 1.8736064 1.8864902 1.9159861 :EIG00176: 1.9336729 1.9500875 1.9567237 1.9665420 1.9915877 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542440 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4799 0.0375 1.9805 1.9821 1.9830 0.2426 0.2722 0.4948 0.2877 0.1826 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4386 5.7789 -1.7150 0.0502 -0.5983 0.0056 -0.5888 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: 0.0852 0.3579 0.1667 0.3703 1.4297 0.6203 0.0319 0.3988 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66080 1.98650 -1.34849 3.00929 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691727 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9270 5.2205 0.3682 0.1682 1.7425 1.7390 1.7389 0.0639 0.0804 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6388 4.9429 -0.4497 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4493 0.2776 0.4548 0.3540 0.4338 0.1634 0.4654 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48940 -9.61893 1.68504 1.80436 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732730 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0050 0.0172 0.0041 1.3394 1.3298 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6910 -0.6233 0.0427 -0.8101 0.0065 -1.2708 0.0018 -1.5263 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: 0.0141 0.3962 3.9623 0.4087 0.0107 0.6078 0.0023 0.5794 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55932 0.08684 -0.02328 0.58260 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729488 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0041 0.0158 0.0039 1.3360 1.3362 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6255 0.0398 -0.8225 0.0061 -1.2966 0.0017 -1.5555 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: 0.0142 0.3922 3.9643 0.4092 0.0097 0.5922 0.0021 0.5605 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06826 -0.42898 -0.45791 0.38965 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.070985 :SUM : SUM OF EIGENVALUES = -75.072723447 :XSUM : SUM OF EIGENVALUES = -107.156448253 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24110207383 Phidc= 5.38538693098 Eimp-TrlogGimp= 2.3145264227 Tr(Sigma*G)/2-Phidc= -4.14428485715 = 8.73696584214 sum_i Sigma_oo(i)*n(i)/2= 4.40725588754 *n/2= 4.70519416627 :EORB -1.21839738206 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638810595 Ry :2S 001: 2S -38.327803857 Ry :2PP001: 2P* -31.796160728 Ry :2P 001: 2P -31.372091081 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.484522668 1.073017800 -11.434285885 0.000000000 :1S 002: 1S -2844.608917382 Ry :2S 002: 2S -451.593761570 Ry :2PP002: 2P* -425.808020546 Ry :2P 002: 2P -395.442690107 Ry :3S 002: 3S -95.598078523 Ry :3PP002: 3P* -84.732141517 Ry :3P 002: 3P -78.813626871 Ry :3DD002: 3D* -59.791920833 Ry :3D 002: 3D -58.525750865 Ry :4S 002: 4S -18.303228161 Ry :4PP002: 4P* -14.306383715 Ry :4P 002: 4P -13.048572193 Ry :4DD002: 4D* -6.500054006 Ry :4D 002: 4D -6.281917259 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.613638149 11.482771650 24.008991873 0.000000000 :1S 003: 1S -36.453176528 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.669479688 5.824564179 7.675404409 -15.991000316 :1S 004: 1S -36.456224422 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838148 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.608485 0.000000 8473.913198 8571.521684 :RTO002: 2 491.067389 0.000000 537553.488571 538044.555960 :RTO003: 3 14.975377 0.000000 304.060018 319.035395 :RTO004: 4 14.969253 0.000000 304.061442 319.030695 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3678641 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5424404 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901083 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327302 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294879 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06488 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3087235 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5411925 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902024 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326200 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294021 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011276 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000941 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001136 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000887 :DIS : CHARGE DISTANCE ( 0.0011276 for atom 1 spin 1) 0.0003025 :BIG check (qbig,qrms,qtot) 0.376D-03 0.362D-03 0.303D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.070348806057629E-009 20 :PLANE: INTERSTITIAL TOTAL 55.61498 DISTAN 0.164D-02 % :CHARG: CLM CHARGE TOTAL 1.27515 DISTAN 0.886D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.221D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 221 :INFO : Bounds 0.849D-01 0.200D+00 0.114D+01 0.849D-01 :DIRM : MEMORY 8/8 RESCALE 2.209 RED 1.041 PRED 0.087 NEXT 0.088 :INFO : DMIXM and Projections 0.849D-01 0.879D-01 :DIRP : |BROYD|= 0.438D-04 |PRATT|= 0.349D-03 ANGLE= 150.3 DEGREES :DIRB : |BROYD|= 0.123D-03 |PRATT|= 0.848D-03 ANGLE= 97.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3087839 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5411907 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901930 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326197 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294003 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73702777 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 2.659 -2.357 -1.231 0.000 partial forces :FOR003: 3.ATOM 29.322 -28.561 -6.635 0.000 partial forces :FOR004: 4.ATOM 27.648 -11.193 -18.708 17.004 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.231 0.000 -2.357 partial forces :FCA003: 3.ATOM -6.635 0.000 -28.561 partial forces :FCA004: 4.ATOM -11.193 -18.708 17.004 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 -1.231303161 0.000000000 -2.357257086 partial forces :FGL003: 3.ATOM -6.635414481 0.000000000 -28.561432806 partial forces :FGL004: 4.ATOM -11.193446908 -18.708273648 17.004046597 partial forces ------- LaTiO3.scf0 -------- --------- :ITE244:244. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23794E+00 :EFG001: EFG = -3.48921 *10**21 V / m**2 V20 TOT/SRF= 2.61751 0.06293 V22 TOT/SRF= -0.16282 -0.01000 V22M TOT/SRF= 1.96670 0.02608 V21 TOT/SRF= -0.03293 0.00378 V21M TOT/SRF= -0.29005 -0.01264 -1.67404 1.96670 -0.03293 -3.48921 0.00000 0.00000 1.96670 -1.34840 -0.29005 0.00000 0.44075 0.00000 -0.03293 -0.29005 3.02244 0.00000 0.00000 3.04846 MAIN DIRECTIONS OF THE EFG 1.0000 0.9280 -0.0423 -0.9236 1.0000 -0.0849 -0.0361 0.1242 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.9 :ETA001: ASYMM. ETA = 0.74737 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25898E+00 :EFG002: EFG = -10.88017 *10**21 V / m**2 V20 TOT/SRF= 1.56375 0.00578 V22 TOT/SRF= -2.58795 -0.00712 V22M TOT/SRF= -9.63586 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49078 -9.63586 0.00000 -10.88017 0.00000 0.00000 -9.63586 1.68512 0.00000 0.00000 9.07451 0.00000 0.00000 0.00000 1.80566 0.00000 0.00000 1.80566 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7669 0.0000 0.7669 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66808 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71734E+00 :EFG003: EFG = 1.41398 *10**21 V / m**2 V20 TOT/SRF= 1.22454 0.64268 V22 TOT/SRF= -0.14592 0.10652 V22M TOT/SRF= 0.15705 0.06214 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85291 0.15705 0.00000 -0.92136 0.00000 0.00000 0.15705 -0.56107 0.00000 0.00000 -0.49261 0.00000 0.00000 0.00000 1.41398 0.00000 0.00000 1.41398 MAIN DIRECTIONS OF THE EFG 1.0000 0.4359 0.0000 -0.4359 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.6 :ETA003: ASYMM. ETA = 0.30322 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71687E+00 :EFG004: EFG = -1.49519 *10**21 V / m**2 V20 TOT/SRF= 0.51305 0.15834 V22 TOT/SRF= 0.59566 0.29856 V22M TOT/SRF= -0.36004 0.05890 V21 TOT/SRF= 0.90206 0.55353 V21M TOT/SRF= 0.75065 -0.02916 0.29945 -0.36004 0.90206 1.41703 0.00000 0.00000 -0.36004 -0.89187 0.75065 0.00000 0.07816 0.00000 0.90206 0.75065 0.59242 0.00000 0.00000 -1.49519 MAIN DIRECTIONS OF THE EFG 0.7396 1.0000 0.4872 0.2098 -0.8117 1.0000 1.0000 -0.5693 -0.5701 :ANG004: ANGLE WITH OLD X-AXIS = 56.4 :ETA004: ASYMM. ETA = 0.89545 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.750040134 -3.432219024 10.187405727 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.419276160 -40.042525975 -30.638203636 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.538463326 -17.014957462 -26.376019256 32.993157971 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733330E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733330E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087698E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087698E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9161608E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9161608E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8140122E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8140122E-03 :DEN : DENSITY INTEGRAL = -29861.92640078 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92177 -0.92177 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31482 -0.31482 :VZERO:v0,v0c,v0x -1.81607 -0.92177 -0.89431 v5,v5c,v5x -1.81607 -0.92177 -0.89431 :VZERY:v0,v0c,v0x -1.23972 -0.31482 -0.92490 v5,v5c,v5x -1.23972 -0.31482 -0.92490 :VZERX:v0,v0c,v0x -1.85390 -0.95667 -0.89724 v5,v5c,v5x -1.85390 -0.95667 -0.89724 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5258 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= -1.7881 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 177 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6845 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 190 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3677 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 190 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6017 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 194 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6034 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 197 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4702071 -3.4698854 -3.4695888 -3.4692840 -1.7500153 :EIG00006: -1.7496852 -1.7452290 -1.7449226 -1.7349023 -1.7346779 :EIG00011: -1.7320155 -1.7301700 -1.7172960 -1.7148189 -1.7145090 :EIG00016: -1.7119383 -1.6525478 -1.6463790 -1.6448704 -1.6418204 :EIG00021: -0.7232557 -0.6789173 -0.6739458 -0.6598383 -0.6569281 :EIG00026: -0.6527027 -0.6378241 -0.6346883 -0.6219196 -0.6178929 :EIG00031: -0.6050708 -0.6032191 -0.4585782 -0.4568857 -0.4539045 :EIG00036: -0.4505816 -0.4391275 -0.4321098 -0.4300677 -0.4276289 :EIG00041: -0.4251188 -0.3978834 -0.3786546 -0.3765398 0.2628558 :EIG00046: 0.2636222 0.2749682 0.2883855 0.3220319 0.3242235 :EIG00051: 0.3265157 0.3512912 0.3529968 0.3567007 0.3612189 :EIG00056: 0.3640154 0.3748753 0.3795217 0.3854720 0.3903341 :EIG00061: 0.3952642 0.3982010 0.4059060 0.4258069 0.4463032 :EIG00066: 0.4507345 0.4537217 0.4666773 0.4717404 0.4741719 :EIG00071: 0.4911758 0.5031263 0.5074917 0.5100191 0.5154953 :EIG00076: 0.5198750 0.5318554 0.5421277 0.5468754 0.5503769 :EIG00081: 0.7719759 0.7752369 0.7806990 0.7973513 0.8554587 :EIG00086: 0.8655337 0.8794572 0.8838280 0.8910352 0.8921833 :EIG00091: 0.8953250 0.8959732 0.9013282 0.9025971 0.9048256 :EIG00096: 0.9106861 0.9125163 0.9152607 0.9176082 0.9203900 :EIG00101: 0.9206227 0.9226674 0.9238344 0.9256977 0.9261835 :EIG00106: 0.9294951 0.9318806 0.9320564 0.9336792 0.9350143 :EIG00111: 0.9354924 0.9367440 0.9380312 0.9409174 0.9417203 :EIG00116: 0.9427058 0.9442818 0.9465712 0.9488483 0.9562875 :EIG00121: 0.9574714 0.9706172 0.9785862 0.9802244 0.9875310 :EIG00126: 0.9973249 0.9981466 1.0031549 1.0155059 1.0241261 :EIG00131: 1.0615918 1.0708251 1.0830028 1.0844638 1.0888364 :EIG00136: 1.0959351 1.1121255 1.1208109 1.1397031 1.1682989 :EIG00141: 1.1741695 1.1853808 1.1871171 1.1896865 1.1984639 :EIG00146: 1.2024574 1.2134474 1.2178286 1.2203110 1.3605703 :EIG00151: 1.4330377 1.4346299 1.4929366 1.5251611 1.5647935 :EIG00156: 1.6579799 1.6631038 1.6922740 1.6976932 1.6988428 :EIG00161: 1.7074868 1.7125594 1.7271978 1.7558607 1.7775666 :EIG00166: 1.7824330 1.7872755 1.7910376 1.8018328 1.8268786 :EIG00171: 1.8411034 1.8625726 1.8736067 1.8864903 1.9159867 :EIG00176: 1.9336736 1.9500883 1.9567245 1.9665428 1.9915884 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542398 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4799 0.0375 1.9805 1.9821 1.9830 0.2426 0.2722 0.4948 0.2877 0.1826 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4386 5.7789 -1.7150 0.0502 -0.5983 0.0056 -0.5888 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: 0.0852 0.3579 0.1667 0.3703 1.4297 0.6203 0.0319 0.3988 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66070 1.98645 -1.34849 3.00919 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691769 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1682 1.7425 1.7391 1.7390 0.0639 0.0804 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6388 4.9429 -0.4497 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4493 0.2776 0.4548 0.3540 0.4338 0.1634 0.4654 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48941 -9.61893 1.68500 1.80441 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732725 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0050 0.0172 0.0041 1.3394 1.3298 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6910 -0.6233 0.0427 -0.8101 0.0065 -1.2708 0.0018 -1.5263 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: 0.0141 0.3962 3.9623 0.4087 0.0107 0.6078 0.0023 0.5794 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55931 0.08685 -0.02324 0.58255 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729491 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0041 0.0158 0.0039 1.3360 1.3362 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6255 0.0398 -0.8225 0.0061 -1.2966 0.0017 -1.5555 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: 0.0142 0.3922 3.9643 0.4092 0.0097 0.5922 0.0021 0.5605 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06826 -0.42899 -0.45789 0.38963 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.070965 :SUM : SUM OF EIGENVALUES = -75.072692844 :XSUM : SUM OF EIGENVALUES = -107.156364055 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24110207383 Phidc= 5.38538693098 Eimp-TrlogGimp= 2.3145264227 Tr(Sigma*G)/2-Phidc= -4.14428485715 = 8.73696584214 sum_i Sigma_oo(i)*n(i)/2= 4.40725588754 *n/2= 4.70519416627 :EORB -1.21839738206 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638804772 Ry :2S 001: 2S -38.327800872 Ry :2PP001: 2P* -31.796157432 Ry :2P 001: 2P -31.372087805 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.473136533 1.072334596 -11.422913833 0.000000000 :1S 002: 1S -2844.608925014 Ry :2S 002: 2S -451.593767916 Ry :2PP002: 2P* -425.808027128 Ry :2P 002: 2P -395.442696603 Ry :3S 002: 3S -95.598083249 Ry :3PP002: 3P* -84.732146323 Ry :3P 002: 3P -78.813631603 Ry :3DD002: 3D* -59.791925751 Ry :3D 002: 3D -58.525755756 Ry :4S 002: 4S -18.303231918 Ry :4PP002: 4P* -14.306387475 Ry :4P 002: 4P -13.048575941 Ry :4DD002: 4D* -6.500057715 Ry :4D 002: 4D -6.281920960 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.612635103 11.483378349 24.007589817 0.000000000 :1S 003: 1S -36.453177461 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.669571909 5.824049533 7.674511440 -15.991723999 :1S 004: 1S -36.456227014 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838148 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.608525 0.000000 8473.913167 8571.521692 :RTO002: 2 491.071380 0.000000 537553.488906 538044.560286 :RTO003: 3 14.975333 0.000000 304.060022 319.035355 :RTO004: 4 14.969269 0.000000 304.061444 319.030713 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3678408 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5423978 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901506 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327247 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294908 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06486 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3087839 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5411907 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901930 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326197 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294003 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010837 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000572 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001106 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000959 :DIS : CHARGE DISTANCE ( 0.0010837 for atom 1 spin 1) 0.0002886 :BIG check (qbig,qrms,qtot) 0.361D-03 0.348D-03 0.289D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.089860579291793E-009 20 :PLANE: INTERSTITIAL TOTAL 55.61511 DISTAN 0.164D-02 % :CHARG: CLM CHARGE TOTAL 1.27515 DISTAN 0.854D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.220D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 222 :INFO : Bounds 0.875D-01 0.200D+00 0.104D+01 0.875D-01 :DIRM : MEMORY 8/8 RESCALE 2.195 RED 0.971 PRED 0.088 NEXT 0.096 :INFO : DMIXM and Projections 0.875D-01 0.958D-01 :DIRP : |BROYD|= 0.178D-03 |PRATT|= 0.359D-03 ANGLE= 23.9 DEGREES :DIRB : |BROYD|= 0.367D-03 |PRATT|= 0.847D-03 ANGLE= 64.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.087 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3085765 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5412127 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902058 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326253 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294060 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73704758 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 2.664 -2.360 -1.236 0.000 partial forces :FOR003: 3.ATOM 29.319 -28.559 -6.631 0.000 partial forces :FOR004: 4.ATOM 27.641 -11.191 -18.702 17.001 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.236 0.000 -2.360 partial forces :FCA003: 3.ATOM -6.631 0.000 -28.559 partial forces :FCA004: 4.ATOM -11.191 -18.702 17.001 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.235508106 0.000000000 -2.359884428 partial forces :FGL003: 3.ATOM -6.630613819 0.000000000 -28.559147626 partial forces :FGL004: 4.ATOM -11.190907929 -18.701507816 17.001433972 partial forces ------- LaTiO3.scf0 -------- --------- :ITE245:245. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23795E+00 :EFG001: EFG = -3.48884 *10**21 V / m**2 V20 TOT/SRF= 2.61735 0.06293 V22 TOT/SRF= -0.16298 -0.01000 V22M TOT/SRF= 1.96641 0.02608 V21 TOT/SRF= -0.03293 0.00378 V21M TOT/SRF= -0.28986 -0.01263 -1.67410 1.96641 -0.03293 -3.48884 0.00000 0.00000 1.96641 -1.34815 -0.28986 0.00000 0.44060 0.00000 -0.03293 -0.28986 3.02225 0.00000 0.00000 3.04824 MAIN DIRECTIONS OF THE EFG 1.0000 0.9279 -0.0423 -0.9235 1.0000 -0.0849 -0.0361 0.1241 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.9 :ETA001: ASYMM. ETA = 0.74743 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25898E+00 :EFG002: EFG = -10.88003 *10**21 V / m**2 V20 TOT/SRF= 1.56350 0.00578 V22 TOT/SRF= -2.58791 -0.00712 V22M TOT/SRF= -9.63587 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49060 -9.63587 0.00000 -10.88003 0.00000 0.00000 -9.63587 1.68522 0.00000 0.00000 9.07465 0.00000 0.00000 0.00000 1.80538 0.00000 0.00000 1.80538 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7669 0.0000 0.7669 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66813 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71733E+00 :EFG003: EFG = 1.41321 *10**21 V / m**2 V20 TOT/SRF= 1.22388 0.64267 V22 TOT/SRF= -0.14666 0.10651 V22M TOT/SRF= 0.15714 0.06214 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85327 0.15714 0.00000 -0.92155 0.00000 0.00000 0.15714 -0.55994 0.00000 0.00000 -0.49166 0.00000 0.00000 0.00000 1.41321 0.00000 0.00000 1.41321 MAIN DIRECTIONS OF THE EFG 1.0000 0.4345 0.0000 -0.4345 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.5 :ETA003: ASYMM. ETA = 0.30419 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71687E+00 :EFG004: EFG = -1.49525 *10**21 V / m**2 V20 TOT/SRF= 0.51293 0.15833 V22 TOT/SRF= 0.59528 0.29855 V22M TOT/SRF= -0.36034 0.05890 V21 TOT/SRF= 0.90180 0.55352 V21M TOT/SRF= 0.75088 -0.02916 0.29914 -0.36034 0.90180 1.41661 0.00000 0.00000 -0.36034 -0.89142 0.75088 0.00000 0.07863 0.00000 0.90180 0.75088 0.59228 0.00000 0.00000 -1.49525 MAIN DIRECTIONS OF THE EFG 0.7393 1.0000 0.4874 0.2099 -0.8118 1.0000 1.0000 -0.5689 -0.5703 :ANG004: ANGLE WITH OLD X-AXIS = 56.4 :ETA004: ASYMM. ETA = 0.89482 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.913883950 -3.425034680 10.362528664 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.427471506 -40.031416681 -30.666195738 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.561227010 -17.017703016 -26.402680054 33.001843535 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733289E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733289E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087679E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087679E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9161947E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9161947E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8140509E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8140509E-03 :DEN : DENSITY INTEGRAL = -29861.92807710 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92176 -0.92176 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31482 -0.31482 :VZERO:v0,v0c,v0x -1.81607 -0.92176 -0.89431 v5,v5c,v5x -1.81607 -0.92176 -0.89431 :VZERY:v0,v0c,v0x -1.23972 -0.31482 -0.92490 v5,v5c,v5x -1.23972 -0.31482 -0.92490 :VZERX:v0,v0c,v0x -1.85389 -0.95666 -0.89724 v5,v5c,v5x -1.85389 -0.95666 -0.89724 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5258 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 183 LOCAL ORBITAL :E1_0001: E( 1)= -1.7881 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 182 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6845 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 188 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3677 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 187 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6017 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 193 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6034 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 191 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4701996 -3.4698779 -3.4695812 -3.4692764 -1.7500076 :EIG00006: -1.7496775 -1.7452212 -1.7449148 -1.7348949 -1.7346709 :EIG00011: -1.7320080 -1.7301627 -1.7172906 -1.7148134 -1.7145036 :EIG00016: -1.7119328 -1.6525496 -1.6463805 -1.6448721 -1.6418222 :EIG00021: -0.7232565 -0.6789181 -0.6739470 -0.6598395 -0.6569296 :EIG00026: -0.6527038 -0.6378243 -0.6346887 -0.6219198 -0.6178939 :EIG00031: -0.6050708 -0.6032197 -0.4585805 -0.4568882 -0.4539071 :EIG00036: -0.4505842 -0.4391299 -0.4321122 -0.4300701 -0.4276312 :EIG00041: -0.4251209 -0.3978852 -0.3786563 -0.3765415 0.2628558 :EIG00046: 0.2636214 0.2749692 0.2883853 0.3220342 0.3242251 :EIG00051: 0.3265177 0.3512900 0.3529957 0.3567003 0.3612185 :EIG00056: 0.3640144 0.3748737 0.3795212 0.3854707 0.3903331 :EIG00061: 0.3952632 0.3982005 0.4059049 0.4258053 0.4463015 :EIG00066: 0.4507344 0.4537205 0.4666757 0.4717391 0.4741705 :EIG00071: 0.4911739 0.5031248 0.5074903 0.5100191 0.5154959 :EIG00076: 0.5198750 0.5318552 0.5421278 0.5468749 0.5503767 :EIG00081: 0.7719783 0.7752397 0.7807028 0.7973554 0.8554617 :EIG00086: 0.8655367 0.8794579 0.8838313 0.8910347 0.8921859 :EIG00091: 0.8953269 0.8959751 0.9013283 0.9025984 0.9048258 :EIG00096: 0.9106862 0.9125170 0.9152612 0.9176088 0.9203903 :EIG00101: 0.9206230 0.9226679 0.9238349 0.9256995 0.9261843 :EIG00106: 0.9294959 0.9318814 0.9320566 0.9336808 0.9350151 :EIG00111: 0.9354933 0.9367455 0.9380317 0.9409181 0.9417211 :EIG00116: 0.9427067 0.9442828 0.9465724 0.9488506 0.9562900 :EIG00121: 0.9574709 0.9706181 0.9785891 0.9802269 0.9875346 :EIG00126: 0.9973256 0.9981461 1.0031547 1.0155084 1.0241232 :EIG00131: 1.0615891 1.0708222 1.0829996 1.0844674 1.0888350 :EIG00136: 1.0959334 1.1121248 1.1208104 1.1397021 1.1682959 :EIG00141: 1.1741660 1.1853853 1.1871153 1.1896914 1.1984651 :EIG00146: 1.2024592 1.2134452 1.2178266 1.2203082 1.3605680 :EIG00151: 1.4330351 1.4346271 1.4929345 1.5251587 1.5647908 :EIG00156: 1.6579770 1.6631014 1.6922723 1.6976914 1.6988406 :EIG00161: 1.7074847 1.7125573 1.7271949 1.7558594 1.7775662 :EIG00166: 1.7824306 1.7872743 1.7910358 1.8018317 1.8268770 :EIG00171: 1.8411021 1.8625710 1.8736052 1.8864890 1.9159844 :EIG00176: 1.9336707 1.9500861 1.9567218 1.9665397 1.9915863 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542241 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4799 0.0375 1.9805 1.9820 1.9830 0.2426 0.2722 0.4947 0.2877 0.1826 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4386 5.7787 -1.7150 0.0502 -0.5983 0.0056 -0.5888 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: 0.0852 0.3579 0.1667 0.3703 1.4297 0.6203 0.0319 0.3988 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66069 1.98646 -1.34849 3.00918 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691807 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1682 1.7425 1.7391 1.7390 0.0639 0.0804 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6388 4.9429 -0.4497 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4493 0.2776 0.4548 0.3540 0.4338 0.1634 0.4654 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48938 -9.61883 1.68504 1.80434 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732722 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0050 0.0172 0.0041 1.3393 1.3298 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6910 -0.6233 0.0427 -0.8101 0.0065 -1.2708 0.0018 -1.5263 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: 0.0141 0.3962 3.9623 0.4087 0.0107 0.6078 0.0023 0.5794 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55923 0.08685 -0.02317 0.58239 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729487 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0041 0.0158 0.0039 1.3360 1.3362 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6255 0.0398 -0.8225 0.0061 -1.2966 0.0017 -1.5555 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: 0.0142 0.3922 3.9642 0.4092 0.0097 0.5922 0.0021 0.5605 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06821 -0.42897 -0.45782 0.38961 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.070917 :SUM : SUM OF EIGENVALUES = -75.072623667 :XSUM : SUM OF EIGENVALUES = -107.156279609 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24110207383 Phidc= 5.38538693098 Eimp-TrlogGimp= 2.3145264227 Tr(Sigma*G)/2-Phidc= -4.14428485715 = 8.73696584214 sum_i Sigma_oo(i)*n(i)/2= 4.40725588754 *n/2= 4.70519416627 :EORB -1.21839738206 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638810972 Ry :2S 001: 2S -38.327795084 Ry :2PP001: 2P* -31.796152942 Ry :2P 001: 2P -31.372083233 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.618520841 1.078376164 -11.568367706 0.000000000 :1S 002: 1S -2844.608909800 Ry :2S 002: 2S -451.593755475 Ry :2PP002: 2P* -425.808014127 Ry :2P 002: 2P -395.442683802 Ry :3S 002: 3S -95.598075348 Ry :3PP002: 3P* -84.732138196 Ry :3P 002: 3P -78.813623704 Ry :3DD002: 3D* -59.791917257 Ry :3D 002: 3D -58.525747343 Ry :4S 002: 4S -18.303228473 Ry :4PP002: 4P* -14.306384148 Ry :4P 002: 4P -13.048572806 Ry :4DD002: 4D* -6.500054952 Ry :4D 002: 4D -6.281918264 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.616607420 11.477218119 24.014938159 0.000000000 :1S 003: 1S -36.453168704 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.668357411 5.822426973 7.676923305 -15.989739245 :1S 004: 1S -36.456222652 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838147 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.608414 0.000000 8473.913299 8571.521713 :RTO002: 2 491.073683 0.000000 537553.487741 538044.561424 :RTO003: 3 14.975342 0.000000 304.060008 319.035350 :RTO004: 4 14.969251 0.000000 304.061441 319.030692 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3679203 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5422405 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901885 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327224 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294865 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06442 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3085765 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5412127 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902058 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326253 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294060 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009189 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000678 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000927 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000835 :DIS : CHARGE DISTANCE ( 0.0009189 for atom 1 spin 1) 0.0002493 :BIG check (qbig,qrms,qtot) 0.306D-03 0.295D-03 0.249D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.650624739520444E-009 20 :PLANE: INTERSTITIAL TOTAL 55.61454 DISTAN 0.146D-02 % :CHARG: CLM CHARGE TOTAL 1.27515 DISTAN 0.728D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.218D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 223 :INFO : Bounds 0.102D+00 0.200D+00 0.508D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 2.178 RED 0.859 PRED 0.096 NEXT 0.197 :INFO : DMIXM and Projections 0.102D+00 0.197D+00 :DIRP : |BROYD|= 0.137D-02 |PRATT|= 0.368D-03 ANGLE= 23.4 DEGREES :DIRB : |BROYD|= 0.283D-02 |PRATT|= 0.846D-03 ANGLE= 62.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3073100 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413826 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902205 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326717 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294488 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73707337 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 2.638 -2.347 -1.206 0.000 partial forces :FOR003: 3.ATOM 29.319 -28.554 -6.651 0.000 partial forces :FOR004: 4.ATOM 27.666 -11.195 -18.726 17.012 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.206 0.000 -2.347 partial forces :FCA003: 3.ATOM -6.651 0.000 -28.554 partial forces :FCA004: 4.ATOM -11.195 -18.726 17.012 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.205839042 0.000000000 -2.346658516 partial forces :FGL003: 3.ATOM -6.651257579 0.000000000 -28.554198562 partial forces :FGL004: 4.ATOM -11.195276043 -18.725756749 17.012104290 partial forces ------- LaTiO3.scf0 -------- --------- :ITE246:246. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23798E+00 :EFG001: EFG = -3.49042 *10**21 V / m**2 V20 TOT/SRF= 2.61803 0.06295 V22 TOT/SRF= -0.16224 -0.00997 V22M TOT/SRF= 1.96760 0.02609 V21 TOT/SRF= -0.03187 0.00381 V21M TOT/SRF= -0.29044 -0.01264 -1.67376 1.96760 -0.03187 -3.49042 0.00000 0.00000 1.96760 -1.34928 -0.29044 0.00000 0.44138 0.00000 -0.03187 -0.29044 3.02304 0.00000 0.00000 3.04904 MAIN DIRECTIONS OF THE EFG 1.0000 0.9284 -0.0421 -0.9239 1.0000 -0.0849 -0.0363 0.1240 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.9 :ETA001: ASYMM. ETA = 0.74709 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25892E+00 :EFG002: EFG = -10.87961 *10**21 V / m**2 V20 TOT/SRF= 1.56231 0.00577 V22 TOT/SRF= -2.58855 -0.00711 V22M TOT/SRF= -9.63598 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49055 -9.63598 0.00000 -10.87961 0.00000 0.00000 -9.63598 1.68655 0.00000 0.00000 9.07561 0.00000 0.00000 0.00000 1.80400 0.00000 0.00000 1.80400 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7668 0.0000 0.7668 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66837 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71730E+00 :EFG003: EFG = 1.40876 *10**21 V / m**2 V20 TOT/SRF= 1.22002 0.64256 V22 TOT/SRF= -0.15042 0.10648 V22M TOT/SRF= 0.15779 0.06216 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85480 0.15779 0.00000 -0.92238 0.00000 0.00000 0.15779 -0.55396 0.00000 0.00000 -0.48638 0.00000 0.00000 0.00000 1.40876 0.00000 0.00000 1.40876 MAIN DIRECTIONS OF THE EFG 1.0000 0.4283 0.0000 -0.4283 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.2 :ETA003: ASYMM. ETA = 0.30949 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71685E+00 :EFG004: EFG = -1.49488 *10**21 V / m**2 V20 TOT/SRF= 0.51262 0.15827 V22 TOT/SRF= 0.59342 0.29851 V22M TOT/SRF= -0.36143 0.05888 V21 TOT/SRF= 0.89955 0.55344 V21M TOT/SRF= 0.75187 -0.02913 0.29746 -0.36143 0.89955 1.41382 0.00000 0.00000 -0.36143 -0.88938 0.75187 0.00000 0.08105 0.00000 0.89955 0.75187 0.59192 0.00000 0.00000 -1.49488 MAIN DIRECTIONS OF THE EFG 0.7376 1.0000 0.4881 0.2107 -0.8114 1.0000 1.0000 -0.5666 -0.5707 :ANG004: ANGLE WITH OLD X-AXIS = 56.5 :ETA004: ASYMM. ETA = 0.89156 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 11.842550897 -3.638453429 11.269767895 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.444367437 -39.955099391 -30.793249891 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.654833667 -17.008064313 -26.516377092 33.044989505 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733020E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733020E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087612E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087612E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9164506E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9164506E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8142446E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8142446E-03 :DEN : DENSITY INTEGRAL = -29861.92989487 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92172 -0.92172 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31479 -0.31479 :VZERO:v0,v0c,v0x -1.81602 -0.92172 -0.89430 v5,v5c,v5x -1.81602 -0.92172 -0.89430 :VZERY:v0,v0c,v0x -1.23967 -0.31479 -0.92488 v5,v5c,v5x -1.23967 -0.31479 -0.92488 :VZERX:v0,v0c,v0x -1.85383 -0.95661 -0.89722 v5,v5c,v5x -1.85383 -0.95661 -0.89722 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5257 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 185 LOCAL ORBITAL :E1_0001: E( 1)= -1.7880 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 177 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6845 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 184 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3677 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 189 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 103 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6017 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 190 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6034 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 196 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4701325 -3.4698108 -3.4695142 -3.4692093 -1.7499465 :EIG00006: -1.7496160 -1.7451595 -1.7448531 -1.7348363 -1.7346100 :EIG00011: -1.7319516 -1.7301033 -1.7172260 -1.7147537 -1.7144356 :EIG00016: -1.7118676 -1.6525943 -1.6464221 -1.6449171 -1.6418671 :EIG00021: -0.7232697 -0.6789233 -0.6739553 -0.6598490 -0.6569355 :EIG00026: -0.6527122 -0.6378325 -0.6346923 -0.6219244 -0.6178941 :EIG00031: -0.6050737 -0.6032168 -0.4586205 -0.4569297 -0.4539500 :EIG00036: -0.4506276 -0.4391749 -0.4321533 -0.4301114 -0.4276714 :EIG00041: -0.4251580 -0.3979189 -0.3786905 -0.3765757 0.2628578 :EIG00046: 0.2636126 0.2749768 0.2883977 0.3220485 0.3242468 :EIG00051: 0.3265347 0.3512805 0.3529859 0.3566934 0.3612117 :EIG00056: 0.3640077 0.3748665 0.3795193 0.3854601 0.3903273 :EIG00061: 0.3952626 0.3981977 0.4058952 0.4258036 0.4462956 :EIG00066: 0.4507457 0.4537160 0.4666658 0.4717371 0.4741604 :EIG00071: 0.4911649 0.5031149 0.5074832 0.5100147 0.5154963 :EIG00076: 0.5198691 0.5318503 0.5421273 0.5468759 0.5503759 :EIG00081: 0.7720050 0.7752687 0.7807312 0.7973883 0.8554874 :EIG00086: 0.8655562 0.8794603 0.8838537 0.8910077 0.8921934 :EIG00091: 0.8953244 0.8959697 0.9013034 0.9025894 0.9047926 :EIG00096: 0.9106556 0.9124939 0.9152302 0.9175762 0.9203577 :EIG00101: 0.9205888 0.9226362 0.9238050 0.9256917 0.9261546 :EIG00106: 0.9294675 0.9318525 0.9320243 0.9336629 0.9349849 :EIG00111: 0.9354654 0.9367287 0.9379995 0.9408917 0.9416951 :EIG00116: 0.9426807 0.9442546 0.9465494 0.9488535 0.9562971 :EIG00121: 0.9574469 0.9706136 0.9786061 0.9802416 0.9875660 :EIG00126: 0.9973254 0.9981312 1.0031472 1.0155313 1.0240891 :EIG00131: 1.0615624 1.0707883 1.0829627 1.0845049 1.0888164 :EIG00136: 1.0959101 1.1121111 1.1208006 1.1396839 1.1682565 :EIG00141: 1.1741225 1.1854151 1.1870882 1.1897230 1.1984703 :EIG00146: 1.2024758 1.2134145 1.2177960 1.2202715 1.3605456 :EIG00151: 1.4330086 1.4346016 1.4929103 1.5251356 1.5647660 :EIG00156: 1.6579501 1.6630736 1.6922571 1.6976771 1.6988238 :EIG00161: 1.7074690 1.7125388 1.7271676 1.7558473 1.7775634 :EIG00166: 1.7824100 1.7872652 1.7910220 1.8018252 1.8268625 :EIG00171: 1.8410902 1.8625557 1.8735901 1.8864737 1.9159675 :EIG00176: 1.9336501 1.9500697 1.9567029 1.9665160 1.9915689 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542169 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4797 0.0375 1.9805 1.9821 1.9830 0.2426 0.2722 0.4947 0.2877 0.1826 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4385 5.7789 -1.7149 0.0502 -0.5983 0.0056 -0.5888 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: 0.0852 0.3578 0.1667 0.3703 1.4295 0.6203 0.0319 0.3988 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66153 1.98548 -1.34775 3.00928 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691836 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9270 5.2205 0.3682 0.1682 1.7425 1.7390 1.7390 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6388 4.9429 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4493 0.2776 0.4548 0.3540 0.4338 0.1635 0.4654 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48940 -9.61855 1.68495 1.80445 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732657 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0050 0.0172 0.0041 1.3393 1.3298 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6910 -0.6233 0.0427 -0.8102 0.0065 -1.2708 0.0018 -1.5263 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: 0.0141 0.3962 3.9622 0.4087 0.0107 0.6078 0.0023 0.5794 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55838 0.08689 -0.02209 0.58047 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729435 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3360 1.3362 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6255 0.0398 -0.8226 0.0061 -1.2967 0.0017 -1.5555 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: 0.0142 0.3922 3.9642 0.4092 0.0097 0.5922 0.0021 0.5605 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06774 -0.42904 -0.45711 0.38938 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.070455 :SUM : SUM OF EIGENVALUES = -75.072478908 :XSUM : SUM OF EIGENVALUES = -107.155766578 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24110207383 Phidc= 5.38538693098 Eimp-TrlogGimp= 2.3145264227 Tr(Sigma*G)/2-Phidc= -4.14428485715 = 8.73696584214 sum_i Sigma_oo(i)*n(i)/2= 4.40725588754 *n/2= 4.70519416627 :EORB -1.21839738206 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638858764 Ry :2S 001: 2S -38.327745762 Ry :2PP001: 2P* -31.796114245 Ry :2P 001: 2P -31.372043865 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 12.402132992 1.328724252 -12.330749961 0.000000000 :1S 002: 1S -2844.608881932 Ry :2S 002: 2S -451.593734619 Ry :2PP002: 2P* -425.807991616 Ry :2P 002: 2P -395.442661873 Ry :3S 002: 3S -95.598071281 Ry :3PP002: 3P* -84.732133281 Ry :3P 002: 3P -78.813619726 Ry :3DD002: 3D* -59.791910782 Ry :3D 002: 3D -58.525741189 Ry :4S 002: 4S -18.303248005 Ry :4PP002: 4P* -14.306404638 Ry :4P 002: 4P -13.048594669 Ry :4DD002: 4D* -6.500079339 Ry :4D 002: 4D -6.281943090 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.632693466 11.435768996 24.052516474 0.000000000 :1S 003: 1S -36.453104060 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.647505763 5.801777757 7.675359718 -15.973656414 :1S 004: 1S -36.456205388 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838144 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.608024 0.000000 8473.914372 8571.522396 :RTO002: 2 491.067088 0.000000 537553.482467 538044.549556 :RTO003: 3 14.975222 0.000000 304.059930 319.035152 :RTO004: 4 14.968920 0.000000 304.061418 319.030338 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3684580 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5421693 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902173 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326569 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294345 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.06411 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3073100 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413826 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902205 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326717 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294488 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009367 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001894 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001136 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000333 :DIS : CHARGE DISTANCE ( 0.0009367 for atom 1 spin 1) 0.0002612 :BIG check (qbig,qrms,qtot) 0.312D-03 0.305D-03 0.261D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.682805977733655E-010 20 :PLANE: INTERSTITIAL TOTAL 55.61021 DISTAN 0.857D-03 % :CHARG: CLM CHARGE TOTAL 1.27515 DISTAN 0.654D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.222D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 224 :INFO : Bounds 0.120D+00 0.200D+00 0.391D+00 0.120D+00 :DIRM : MEMORY 8/8 RESCALE 2.216 RED 0.847 PRED 0.197 NEXT 0.256 :INFO : DMIXM and Projections 0.120D+00 0.256D+00 :DIRP : |BROYD|= 0.162D-03 |PRATT|= 0.260D-03 ANGLE= 48.4 DEGREES :DIRB : |BROYD|= 0.492D-03 |PRATT|= 0.849D-03 ANGLE= 74.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.120 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3070445 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5414015 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902642 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326748 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294492 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.73734975 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 2.542 -2.310 -1.061 0.000 partial forces :FOR003: 3.ATOM 29.305 -28.519 -6.741 0.000 partial forces :FOR004: 4.ATOM 27.785 -11.206 -18.841 17.071 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.061 0.000 -2.310 partial forces :FCA003: 3.ATOM -6.741 0.000 -28.519 partial forces :FCA004: 4.ATOM -11.206 -18.841 17.071 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.060982066 0.000000000 -2.309729177 partial forces :FGL003: 3.ATOM -6.740733417 0.000000000 -28.519330395 partial forces :FGL004: 4.ATOM -11.206286556 -18.841017374 17.071333091 partial forces ------- LaTiO3.scf0 -------- --------- :ITE247:247. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23798E+00 :EFG001: EFG = -3.48821 *10**21 V / m**2 V20 TOT/SRF= 2.61693 0.06294 V22 TOT/SRF= -0.16282 -0.00999 V22M TOT/SRF= 1.96603 0.02606 V21 TOT/SRF= -0.03242 0.00380 V21M TOT/SRF= -0.28962 -0.01262 -1.67371 1.96603 -0.03242 -3.48821 0.00000 0.00000 1.96603 -1.34806 -0.28962 0.00000 0.44053 0.00000 -0.03242 -0.28962 3.02177 0.00000 0.00000 3.04768 MAIN DIRECTIONS OF THE EFG 1.0000 0.9280 -0.0422 -0.9235 1.0000 -0.0847 -0.0361 0.1239 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.9 :ETA001: ASYMM. ETA = 0.74742 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25892E+00 :EFG002: EFG = -10.87951 *10**21 V / m**2 V20 TOT/SRF= 1.56221 0.00577 V22 TOT/SRF= -2.58817 -0.00712 V22M TOT/SRF= -9.63604 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49011 -9.63604 0.00000 -10.87951 0.00000 0.00000 -9.63604 1.68623 0.00000 0.00000 9.07562 0.00000 0.00000 0.00000 1.80389 0.00000 0.00000 1.80389 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7669 0.0000 0.7669 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66839 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71729E+00 :EFG003: EFG = 1.40862 *10**21 V / m**2 V20 TOT/SRF= 1.21990 0.64258 V22 TOT/SRF= -0.15100 0.10647 V22M TOT/SRF= 0.15782 0.06216 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85531 0.15782 0.00000 -0.92273 0.00000 0.00000 0.15782 -0.55331 0.00000 0.00000 -0.48589 0.00000 0.00000 0.00000 1.40862 0.00000 0.00000 1.40862 MAIN DIRECTIONS OF THE EFG 1.0000 0.4272 0.0000 -0.4272 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.1 :ETA003: ASYMM. ETA = 0.31012 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71684E+00 :EFG004: EFG = -1.49519 *10**21 V / m**2 V20 TOT/SRF= 0.51246 0.15827 V22 TOT/SRF= 0.59327 0.29850 V22M TOT/SRF= -0.36176 0.05888 V21 TOT/SRF= 0.89976 0.55345 V21M TOT/SRF= 0.75207 -0.02912 0.29740 -0.36176 0.89976 1.41388 0.00000 0.00000 -0.36176 -0.88914 0.75207 0.00000 0.08131 0.00000 0.89976 0.75207 0.59174 0.00000 0.00000 -1.49519 MAIN DIRECTIONS OF THE EFG 0.7376 1.0000 0.4884 0.2107 -0.8119 1.0000 1.0000 -0.5666 -0.5709 :ANG004: ANGLE WITH OLD X-AXIS = 56.5 :ETA004: ASYMM. ETA = 0.89124 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 11.809685816 -3.736227873 11.203092446 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.472043511 -39.984476594 -30.800467653 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.674073440 -17.023684523 -26.533678695 33.049645154 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1732992E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1732992E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087605E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087605E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9164362E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9164362E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8142738E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8142738E-03 :DEN : DENSITY INTEGRAL = -29861.93513579 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92171 -0.92171 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31478 -0.31478 :VZERO:v0,v0c,v0x -1.81601 -0.92171 -0.89429 v5,v5c,v5x -1.81601 -0.92171 -0.89429 :VZERY:v0,v0c,v0x -1.23966 -0.31478 -0.92488 v5,v5c,v5x -1.23966 -0.31478 -0.92488 :VZERX:v0,v0c,v0x -1.85382 -0.95660 -0.89722 v5,v5c,v5x -1.85382 -0.95660 -0.89722 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5257 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 185 LOCAL ORBITAL :E1_0001: E( 1)= -1.7880 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 178 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6845 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 183 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3677 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 188 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 101 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6017 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 195 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6034 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 194 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4701274 -3.4698056 -3.4695090 -3.4692042 -1.7499387 :EIG00006: -1.7496084 -1.7451517 -1.7448452 -1.7348291 -1.7346049 :EIG00011: -1.7319433 -1.7300962 -1.7172286 -1.7147539 -1.7144394 :EIG00016: -1.7118700 -1.6525807 -1.6464088 -1.6449033 -1.6418532 :EIG00021: -0.7232717 -0.6789272 -0.6739583 -0.6598516 -0.6569390 :EIG00026: -0.6527152 -0.6378354 -0.6346964 -0.6219279 -0.6178988 :EIG00031: -0.6050782 -0.6032223 -0.4586123 -0.4569209 -0.4539409 :EIG00036: -0.4506181 -0.4391643 -0.4321443 -0.4301023 -0.4276623 :EIG00041: -0.4251498 -0.3979121 -0.3786831 -0.3765683 0.2628534 :EIG00046: 0.2636095 0.2749729 0.2883918 0.3220465 0.3242420 :EIG00051: 0.3265317 0.3512772 0.3529827 0.3566907 0.3612086 :EIG00056: 0.3640048 0.3748628 0.3795153 0.3854565 0.3903236 :EIG00061: 0.3952573 0.3981936 0.4058917 0.4257991 0.4462908 :EIG00066: 0.4507396 0.4537115 0.4666612 0.4717330 0.4741557 :EIG00071: 0.4911603 0.5031106 0.5074788 0.5100110 0.5154924 :EIG00076: 0.5198657 0.5318468 0.5421233 0.5468704 0.5503712 :EIG00081: 0.7720053 0.7752698 0.7807351 0.7973922 0.8554907 :EIG00086: 0.8655613 0.8794640 0.8838588 0.8910180 0.8922025 :EIG00091: 0.8953351 0.8959814 0.9013162 0.9026003 0.9048092 :EIG00096: 0.9106708 0.9125085 0.9152469 0.9175941 0.9203742 :EIG00101: 0.9206065 0.9226533 0.9238216 0.9257043 0.9261722 :EIG00106: 0.9294846 0.9318698 0.9320409 0.9336787 0.9350028 :EIG00111: 0.9354828 0.9367440 0.9380173 0.9409074 0.9417107 :EIG00116: 0.9426972 0.9442719 0.9465654 0.9488629 0.9563049 :EIG00121: 0.9574570 0.9706210 0.9786116 0.9802466 0.9875685 :EIG00126: 0.9973293 0.9981362 1.0031502 1.0155332 1.0240931 :EIG00131: 1.0615633 1.0707914 1.0829669 1.0845048 1.0888202 :EIG00136: 1.0959130 1.1121141 1.1208036 1.1396891 1.1682620 :EIG00141: 1.1741283 1.1854197 1.1870920 1.1897285 1.1984726 :EIG00146: 1.2024767 1.2134189 1.2178006 1.2202766 1.3605455 :EIG00151: 1.4330089 1.4346017 1.4929109 1.5251351 1.5647658 :EIG00156: 1.6579499 1.6630741 1.6922563 1.6976757 1.6988225 :EIG00161: 1.7074675 1.7125379 1.7271677 1.7558459 1.7775612 :EIG00166: 1.7824095 1.7872639 1.7910199 1.8018237 1.8268626 :EIG00171: 1.8410896 1.8625553 1.8735899 1.8864746 1.9159661 :EIG00176: 1.9336486 1.9500666 1.9567009 1.9665134 1.9915680 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.540935 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4786 0.0375 1.9805 1.9820 1.9830 0.2423 0.2722 0.4943 0.2877 0.1821 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4385 5.7788 -1.7149 0.0502 -0.5983 0.0056 -0.5888 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: 0.0852 0.3586 0.1667 0.3689 1.4283 0.6195 0.0319 0.3990 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66811 1.98216 -1.34302 3.01113 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691817 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2204 0.3682 0.1683 1.7425 1.7390 1.7389 0.0639 0.0805 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6388 4.9429 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4495 0.2776 0.4552 0.3540 0.4335 0.1635 0.4662 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48774 -9.61838 1.68472 1.80302 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732599 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0049 0.0171 0.0041 1.3393 1.3297 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6909 -0.6233 0.0427 -0.8101 0.0065 -1.2708 0.0018 -1.5263 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: 0.0141 0.3964 3.9622 0.4081 0.0106 0.6076 0.0023 0.5788 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55780 0.08610 -0.02141 0.57921 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729451 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3360 1.3362 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6255 0.0398 -0.8226 0.0061 -1.2966 0.0017 -1.5555 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: 0.0142 0.3929 3.9642 0.4096 0.0097 0.5919 0.0021 0.5597 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06680 -0.43001 -0.45578 0.38898 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.065063 :SUM : SUM OF EIGENVALUES = -75.077576769 :XSUM : SUM OF EIGENVALUES = -107.145793881 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24002379031 Phidc= 5.38104702864 Eimp-TrlogGimp= 2.28235598612 Tr(Sigma*G)/2-Phidc= -4.14102323834 = 8.73596090501 sum_i Sigma_oo(i)*n(i)/2= 4.40579517255 *n/2= 4.70086164702 :EORB -1.21743848373 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638853382 Ry :2S 001: 2S -38.327736365 Ry :2PP001: 2P* -31.796105196 Ry :2P 001: 2P -31.372034793 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 12.341848450 1.419955549 -12.259891900 0.000000000 :1S 002: 1S -2844.608847656 Ry :2S 002: 2S -451.593703719 Ry :2PP002: 2P* -425.807960157 Ry :2P 002: 2P -395.442630623 Ry :3S 002: 3S -95.598044093 Ry :3PP002: 3P* -84.732105901 Ry :3P 002: 3P -78.813592535 Ry :3DD002: 3D* -59.791883158 Ry :3D 002: 3D -58.525713631 Ry :4S 002: 4S -18.303224245 Ry :4PP002: 4P* -14.306380960 Ry :4P 002: 4P -13.048571127 Ry :4DD002: 4D* -6.500056223 Ry :4D 002: 4D -6.281920040 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.633445737 11.441409810 24.050666797 0.000000000 :1S 003: 1S -36.453107022 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.651557644 5.805086304 7.679504594 -15.975192792 :1S 004: 1S -36.456209526 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838143 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.608054 0.000000 8473.914420 8571.522474 :RTO002: 2 491.074330 0.000000 537553.481454 538044.555784 :RTO003: 3 14.975105 0.000000 304.059928 319.035033 :RTO004: 4 14.969113 0.000000 304.061427 319.030540 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3679255 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5409348 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901984 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7325988 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294510 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05846 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3070445 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5414015 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902642 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326748 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294492 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005606 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002305 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001751 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000350 :DIS : CHARGE DISTANCE ( 0.0005606 for atom 1 spin 1) 0.0002072 :BIG check (qbig,qrms,qtot) 0.187D-03 0.200D-03 0.207D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.294375533137431E-010 20 :PLANE: INTERSTITIAL TOTAL 55.60984 DISTAN 0.745D-03 % :CHARG: CLM CHARGE TOTAL 1.27515 DISTAN 0.401D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.222D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 225 :INFO : Bounds 0.187D+00 0.200D+00 0.407D+00 0.187D+00 :DIRM : MEMORY 8/8 RESCALE 2.220 RED 0.642 PRED 0.256 NEXT 0.246 :INFO : DMIXM and Projections 0.187D+00 0.246D+00 :DIRP : |BROYD|= 0.120D-02 |PRATT|= 0.352D-03 ANGLE= 9.5 DEGREES :DIRB : |BROYD|= 0.247D-02 |PRATT|= 0.849D-03 ANGLE= 26.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.187 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3082356 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5412403 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902144 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326391 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294236 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74155647 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 2.546 -2.316 -1.057 0.000 partial forces :FOR003: 3.ATOM 29.330 -28.543 -6.750 0.000 partial forces :FOR004: 4.ATOM 27.801 -11.219 -18.854 17.074 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.057 0.000 -2.316 partial forces :FCA003: 3.ATOM -6.750 0.000 -28.543 partial forces :FCA004: 4.ATOM -11.219 -18.854 17.074 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.056799454 0.000000000 -2.316272324 partial forces :FGL003: 3.ATOM -6.749800856 0.000000000 -28.543066784 partial forces :FGL004: 4.ATOM -11.218598219 -18.854174101 17.074452362 partial forces ------- LaTiO3.scf0 -------- --------- :ITE248:248. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23795E+00 :EFG001: EFG = -3.48757 *10**21 V / m**2 V20 TOT/SRF= 2.61660 0.06292 V22 TOT/SRF= -0.16323 -0.01001 V22M TOT/SRF= 1.96558 0.02606 V21 TOT/SRF= -0.03319 0.00377 V21M TOT/SRF= -0.28927 -0.01262 -1.67393 1.96558 -0.03319 -3.48757 0.00000 0.00000 1.96558 -1.34746 -0.28927 0.00000 0.44026 0.00000 -0.03319 -0.28927 3.02139 0.00000 0.00000 3.04731 MAIN DIRECTIONS OF THE EFG 1.0000 0.9278 -0.0423 -0.9233 1.0000 -0.0847 -0.0359 0.1240 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.9 :ETA001: ASYMM. ETA = 0.74753 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25897E+00 :EFG002: EFG = -10.87991 *10**21 V / m**2 V20 TOT/SRF= 1.56329 0.00578 V22 TOT/SRF= -2.58799 -0.00712 V22M TOT/SRF= -9.63585 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49055 -9.63585 0.00000 -10.87991 0.00000 0.00000 -9.63585 1.68542 0.00000 0.00000 9.07477 0.00000 0.00000 0.00000 1.80514 0.00000 0.00000 1.80514 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7669 0.0000 0.7669 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66817 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71732E+00 :EFG003: EFG = 1.41306 *10**21 V / m**2 V20 TOT/SRF= 1.22375 0.64267 V22 TOT/SRF= -0.14720 0.10651 V22M TOT/SRF= 0.15724 0.06214 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85373 0.15724 0.00000 -0.92192 0.00000 0.00000 0.15724 -0.55933 0.00000 0.00000 -0.49114 0.00000 0.00000 0.00000 1.41306 0.00000 0.00000 1.41306 MAIN DIRECTIONS OF THE EFG 1.0000 0.4337 0.0000 -0.4337 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.4 :ETA003: ASYMM. ETA = 0.30485 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71687E+00 :EFG004: EFG = -1.49532 *10**21 V / m**2 V20 TOT/SRF= 0.51297 0.15832 V22 TOT/SRF= 0.59519 0.29854 V22M TOT/SRF= -0.36043 0.05890 V21 TOT/SRF= 0.90170 0.55351 V21M TOT/SRF= 0.75099 -0.02915 0.29903 -0.36043 0.90170 1.41652 0.00000 0.00000 -0.36043 -0.89136 0.75099 0.00000 0.07879 0.00000 0.90170 0.75099 0.59233 0.00000 0.00000 -1.49532 MAIN DIRECTIONS OF THE EFG 0.7392 1.0000 0.4874 0.2100 -0.8118 1.0000 1.0000 -0.5687 -0.5703 :ANG004: ANGLE WITH OLD X-AXIS = 56.4 :ETA004: ASYMM. ETA = 0.89461 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.843051448 -3.574838564 10.236810731 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.429060758 -40.040240900 -30.657287512 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.554281970 -17.014950016 -26.393755767 33.000814207 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733220E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733220E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087726E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087726E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9161766E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9161766E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8140735E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8140735E-03 :DEN : DENSITY INTEGRAL = -29861.92823682 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92175 -0.92175 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31481 -0.31481 :VZERO:v0,v0c,v0x -1.81606 -0.92175 -0.89430 v5,v5c,v5x -1.81606 -0.92175 -0.89430 :VZERY:v0,v0c,v0x -1.23970 -0.31481 -0.92490 v5,v5c,v5x -1.23970 -0.31481 -0.92490 :VZERX:v0,v0c,v0x -1.85388 -0.95665 -0.89723 v5,v5c,v5x -1.85388 -0.95665 -0.89723 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5258 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 183 LOCAL ORBITAL :E1_0001: E( 1)= -1.7881 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 179 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6845 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 186 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3677 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 193 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6017 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 195 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6034 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 196 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4701916 -3.4698699 -3.4695733 -3.4692684 -1.7499960 :EIG00006: -1.7496659 -1.7452096 -1.7449032 -1.7348868 -1.7346640 :EIG00011: -1.7319994 -1.7301546 -1.7172893 -1.7148111 -1.7145028 :EIG00016: -1.7119314 -1.6525569 -1.6463876 -1.6448795 -1.6418295 :EIG00021: -0.7232548 -0.6789168 -0.6739473 -0.6598398 -0.6569315 :EIG00026: -0.6527040 -0.6378209 -0.6346860 -0.6219170 -0.6178949 :EIG00031: -0.6050664 -0.6032197 -0.4585863 -0.4568952 -0.4539145 :EIG00036: -0.4505918 -0.4391370 -0.4321190 -0.4300767 -0.4276384 :EIG00041: -0.4251277 -0.3978899 -0.3786609 -0.3765460 0.2628574 :EIG00046: 0.2636226 0.2749729 0.2883838 0.3220404 0.3242272 :EIG00051: 0.3265228 0.3512906 0.3529966 0.3567025 0.3612202 :EIG00056: 0.3640145 0.3748723 0.3795223 0.3854719 0.3903338 :EIG00061: 0.3952625 0.3982018 0.4059065 0.4258028 0.4463000 :EIG00066: 0.4507333 0.4537200 0.4666757 0.4717368 0.4741717 :EIG00071: 0.4911731 0.5031251 0.5074902 0.5100229 0.5155009 :EIG00076: 0.5198790 0.5318577 0.5421307 0.5468765 0.5503796 :EIG00081: 0.7719795 0.7752419 0.7807072 0.7973597 0.8554640 :EIG00086: 0.8655385 0.8794560 0.8838334 0.8910293 0.8921869 :EIG00091: 0.8953257 0.8959739 0.9013240 0.9025973 0.9048208 :EIG00096: 0.9106815 0.9125135 0.9152562 0.9176038 0.9203856 :EIG00101: 0.9206182 0.9226631 0.9238304 0.9256969 0.9261799 :EIG00106: 0.9294916 0.9318771 0.9320521 0.9336789 0.9350105 :EIG00111: 0.9354893 0.9367424 0.9380273 0.9409141 0.9417171 :EIG00116: 0.9427028 0.9442786 0.9465687 0.9488498 0.9562898 :EIG00121: 0.9574672 0.9706155 0.9785922 0.9802292 0.9875374 :EIG00126: 0.9973245 0.9981425 1.0031525 1.0155088 1.0241170 :EIG00131: 1.0615843 1.0708167 1.0829924 1.0844696 1.0888303 :EIG00136: 1.0959296 1.1121222 1.1208069 1.1396981 1.1682890 :EIG00141: 1.1741582 1.1853923 1.1871117 1.1896994 1.1984648 :EIG00146: 1.2024594 1.2134401 1.2178221 1.2203022 1.3605651 :EIG00151: 1.4330302 1.4346233 1.4929306 1.5251548 1.5647866 :EIG00156: 1.6579720 1.6630987 1.6922692 1.6976886 1.6988373 :EIG00161: 1.7074811 1.7125536 1.7271902 1.7558575 1.7775664 :EIG00166: 1.7824271 1.7872725 1.7910328 1.8018301 1.8268746 :EIG00171: 1.8410992 1.8625668 1.8736010 1.8864854 1.9159809 :EIG00176: 1.9336666 1.9500817 1.9567177 1.9665352 1.9915831 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541147 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4788 0.0375 1.9805 1.9820 1.9830 0.2424 0.2722 0.4944 0.2877 0.1821 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4386 5.7788 -1.7149 0.0502 -0.5983 0.0056 -0.5888 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: 0.0852 0.3587 0.1667 0.3689 1.4285 0.6195 0.0319 0.3991 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66772 1.98294 -1.34346 3.01119 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691809 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1682 1.7425 1.7391 1.7390 0.0639 0.0804 0.0677 0.0757 0.0804 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6388 4.9429 -0.4497 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4495 0.2776 0.4553 0.3540 0.4335 0.1635 0.4662 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48764 -9.61876 1.68486 1.80278 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732659 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0050 0.0171 0.0041 1.3393 1.3298 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6910 -0.6233 0.0427 -0.8101 0.0065 -1.2708 0.0018 -1.5263 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: 0.0141 0.3965 3.9622 0.4081 0.0106 0.6076 0.0023 0.5787 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55854 0.08609 -0.02224 0.58077 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729426 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3360 1.3362 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6254 0.0398 -0.8225 0.0061 -1.2966 0.0017 -1.5555 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: 0.0142 0.3930 3.9642 0.4097 0.0097 0.5919 0.0021 0.5597 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06714 -0.42999 -0.45628 0.38914 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.065525 :SUM : SUM OF EIGENVALUES = -75.077665212 :XSUM : SUM OF EIGENVALUES = -107.145870738 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24002379031 Phidc= 5.38104702864 Eimp-TrlogGimp= 2.28235598612 Tr(Sigma*G)/2-Phidc= -4.14102323834 = 8.73596090501 sum_i Sigma_oo(i)*n(i)/2= 4.40579517255 *n/2= 4.70086164702 :EORB -1.21743848373 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638821456 Ry :2S 001: 2S -38.327788829 Ry :2PP001: 2P* -31.796148495 Ry :2P 001: 2P -31.372078672 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.516724366 1.213695705 -11.452592845 0.000000000 :1S 002: 1S -2844.608912521 Ry :2S 002: 2S -451.593757115 Ry :2PP002: 2P* -425.808015986 Ry :2P 002: 2P -395.442685586 Ry :3S 002: 3S -95.598076056 Ry :3PP002: 3P* -84.732138941 Ry :3P 002: 3P -78.813624441 Ry :3DD002: 3D* -59.791918034 Ry :3D 002: 3D -58.525748111 Ry :4S 002: 4S -18.303230865 Ry :4PP002: 4P* -14.306386700 Ry :4P 002: 4P -13.048575550 Ry :4DD002: 4D* -6.500058122 Ry :4D 002: 4D -6.281921499 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.615229145 11.477139179 24.013448288 0.000000000 :1S 003: 1S -36.453161974 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.663319497 5.819465310 7.672157731 -15.987223458 :1S 004: 1S -36.456206283 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838147 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.608298 0.000000 8473.913483 8571.521781 :RTO002: 2 491.069674 0.000000 537553.487571 538044.557246 :RTO003: 3 14.975389 0.000000 304.060001 319.035391 :RTO004: 4 14.968977 0.000000 304.061431 319.030408 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3675738 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5411466 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901903 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326587 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294259 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05896 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3082356 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5412403 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902144 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326391 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294236 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001689 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000796 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000224 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000268 :DIS : CHARGE DISTANCE ( 0.0001689 for atom 1 spin 1) 0.0000649 :BIG check (qbig,qrms,qtot) 0.563D-04 0.607D-04 0.649D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.488172917276792E-011 20 :PLANE: INTERSTITIAL TOTAL 55.61354 DISTAN 0.139D-03 % :CHARG: CLM CHARGE TOTAL 1.27515 DISTAN 0.111D-02 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.227D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 226 :INFO : Bounds 0.375D+00 0.200D+00 0.210D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.265 RED 0.262 PRED 0.246 NEXT 0.477 :INFO : DMIXM and Projections 0.200D+00 0.477D+00 :DIRP : |BROYD|= 0.375D-03 |PRATT|= 0.714D-04 ANGLE= 33.3 DEGREES :DIRB : |BROYD|= 0.810D-03 |PRATT|= 0.238D-03 ANGLE= 29.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3086332 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5411898 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901857 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326362 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294150 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74126967 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 2.656 -2.361 -1.216 0.000 partial forces :FOR003: 3.ATOM 29.326 -28.563 -6.644 0.000 partial forces :FOR004: 4.ATOM 27.664 -11.195 -18.722 17.014 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.216 0.000 -2.361 partial forces :FCA003: 3.ATOM -6.644 0.000 -28.563 partial forces :FCA004: 4.ATOM -11.195 -18.722 17.014 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.215782114 0.000000000 -2.361142859 partial forces :FGL003: 3.ATOM -6.643839224 0.000000000 -28.563101721 partial forces :FGL004: 4.ATOM -11.195484706 -18.721598036 17.013590749 partial forces ------- LaTiO3.scf0 -------- --------- :ITE249:249. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23794E+00 :EFG001: EFG = -3.48683 *10**21 V / m**2 V20 TOT/SRF= 2.61639 0.06291 V22 TOT/SRF= -0.16380 -0.01003 V22M TOT/SRF= 1.96496 0.02605 V21 TOT/SRF= -0.03373 0.00376 V21M TOT/SRF= -0.28857 -0.01260 -1.67438 1.96496 -0.03373 -3.48683 0.00000 0.00000 1.96496 -1.34677 -0.28857 0.00000 0.43983 0.00000 -0.03373 -0.28857 3.02115 0.00000 0.00000 3.04700 MAIN DIRECTIONS OF THE EFG 1.0000 0.9274 -0.0424 -0.9230 1.0000 -0.0846 -0.0357 0.1239 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.9 :ETA001: ASYMM. ETA = 0.74772 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25898E+00 :EFG002: EFG = -10.88011 *10**21 V / m**2 V20 TOT/SRF= 1.56356 0.00577 V22 TOT/SRF= -2.58796 -0.00712 V22M TOT/SRF= -9.63591 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49068 -9.63591 0.00000 -10.88011 0.00000 0.00000 -9.63591 1.68524 0.00000 0.00000 9.07467 0.00000 0.00000 0.00000 1.80544 0.00000 0.00000 1.80544 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7669 0.0000 0.7669 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66812 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71733E+00 :EFG003: EFG = 1.41462 *10**21 V / m**2 V20 TOT/SRF= 1.22509 0.64271 V22 TOT/SRF= -0.14602 0.10652 V22M TOT/SRF= 0.15705 0.06214 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85333 0.15705 0.00000 -0.92176 0.00000 0.00000 0.15705 -0.56129 0.00000 0.00000 -0.49286 0.00000 0.00000 0.00000 1.41462 0.00000 0.00000 1.41462 MAIN DIRECTIONS OF THE EFG 1.0000 0.4357 0.0000 -0.4357 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.5 :ETA003: ASYMM. ETA = 0.30319 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71688E+00 :EFG004: EFG = -1.49538 *10**21 V / m**2 V20 TOT/SRF= 0.51324 0.15833 V22 TOT/SRF= 0.59589 0.29855 V22M TOT/SRF= -0.35998 0.05891 V21 TOT/SRF= 0.90234 0.55353 V21M TOT/SRF= 0.75061 -0.02916 0.29957 -0.35998 0.90234 1.41747 0.00000 0.00000 -0.35998 -0.89220 0.75061 0.00000 0.07792 0.00000 0.90234 0.75061 0.59263 0.00000 0.00000 -1.49538 MAIN DIRECTIONS OF THE EFG 0.7397 1.0000 0.4871 0.2097 -0.8117 1.0000 1.0000 -0.5694 -0.5700 :ANG004: ANGLE WITH OLD X-AXIS = 56.4 :ETA004: ASYMM. ETA = 0.89579 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.607961378 -3.522123119 10.006172762 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.409844248 -40.049926753 -30.612999921 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.520625268 -17.008725257 -26.354819571 32.988696174 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733278E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733278E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087825E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087825E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9160418E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9160418E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8140011E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8140011E-03 :DEN : DENSITY INTEGRAL = -29861.92516104 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92177 -0.92177 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31481 -0.31481 :VZERO:v0,v0c,v0x -1.81607 -0.92177 -0.89431 v5,v5c,v5x -1.81607 -0.92177 -0.89431 :VZERY:v0,v0c,v0x -1.23971 -0.31481 -0.92490 v5,v5c,v5x -1.23971 -0.31481 -0.92490 :VZERX:v0,v0c,v0x -1.85390 -0.95666 -0.89724 v5,v5c,v5x -1.85390 -0.95666 -0.89724 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5258 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 185 LOCAL ORBITAL :E1_0001: E( 1)= -1.7881 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 181 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6845 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 184 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3677 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 188 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 104 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6017 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 193 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6034 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 199 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4702127 -3.4698909 -3.4695943 -3.4692895 -1.7500135 :EIG00006: -1.7496834 -1.7452274 -1.7449209 -1.7349044 -1.7346831 :EIG00011: -1.7320161 -1.7301726 -1.7173116 -1.7148315 -1.7145264 :EIG00016: -1.7119538 -1.6525538 -1.6463853 -1.6448764 -1.6418265 :EIG00021: -0.7232511 -0.6789135 -0.6739436 -0.6598362 -0.6569276 :EIG00026: -0.6527004 -0.6378179 -0.6346831 -0.6219142 -0.6178914 :EIG00031: -0.6050639 -0.6032166 -0.4585813 -0.4568906 -0.4539097 :EIG00036: -0.4505870 -0.4391320 -0.4321144 -0.4300720 -0.4276341 :EIG00041: -0.4251237 -0.3978861 -0.3786571 -0.3765422 0.2628585 :EIG00046: 0.2636261 0.2749721 0.2883826 0.3220380 0.3242231 :EIG00051: 0.3265197 0.3512943 0.3530002 0.3567051 0.3612232 :EIG00056: 0.3640174 0.3748760 0.3795242 0.3854754 0.3903373 :EIG00061: 0.3952647 0.3982043 0.4059104 0.4258067 0.4463046 :EIG00066: 0.4507336 0.4537242 0.4666810 0.4717412 0.4741763 :EIG00071: 0.4911786 0.5031302 0.5074950 0.5100254 0.5155022 :EIG00076: 0.5198817 0.5318609 0.5421332 0.5468789 0.5503824 :EIG00081: 0.7719700 0.7752321 0.7806990 0.7973498 0.8554552 :EIG00086: 0.8655302 0.8794521 0.8838236 0.8910301 0.8921802 :EIG00091: 0.8953200 0.8959688 0.9013231 0.9025945 0.9048206 :EIG00096: 0.9106812 0.9125114 0.9152552 0.9176028 0.9203855 :EIG00101: 0.9206178 0.9226622 0.9238292 0.9256910 0.9261784 :EIG00106: 0.9294901 0.9318755 0.9320517 0.9336759 0.9350088 :EIG00111: 0.9354874 0.9367382 0.9380264 0.9409127 0.9417155 :EIG00116: 0.9427008 0.9442769 0.9465661 0.9488426 0.9562832 :EIG00121: 0.9574677 0.9706118 0.9785853 0.9802231 0.9875262 :EIG00126: 0.9973212 0.9981423 1.0031517 1.0154996 1.0241227 :EIG00131: 1.0615901 1.0708228 1.0829986 1.0844568 1.0888307 :EIG00136: 1.0959328 1.1121231 1.1208058 1.1396996 1.1682951 :EIG00141: 1.1741649 1.1853832 1.1871153 1.1896901 1.1984605 :EIG00146: 1.2024523 1.2134442 1.2178263 1.2203075 1.3605703 :EIG00151: 1.4330362 1.4346292 1.4929359 1.5251604 1.5647922 :EIG00156: 1.6579783 1.6631051 1.6922735 1.6976922 1.6988416 :EIG00161: 1.7074854 1.7125582 1.7271965 1.7558612 1.7775680 :EIG00166: 1.7824317 1.7872745 1.7910367 1.8018317 1.8268774 :EIG00171: 1.8411016 1.8625705 1.8736044 1.8864886 1.9159845 :EIG00176: 1.9336713 1.9500866 1.9567222 1.9665419 1.9915874 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.541211 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4788 0.0375 1.9805 1.9820 1.9830 0.2424 0.2722 0.4944 0.2877 0.1821 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4386 5.7788 -1.7150 0.0502 -0.5983 0.0056 -0.5888 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: 0.0852 0.3587 0.1667 0.3689 1.4286 0.6195 0.0319 0.3991 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66753 1.98336 -1.34385 3.01138 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691746 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9270 5.2205 0.3682 0.1683 1.7425 1.7390 1.7389 0.0639 0.0804 0.0677 0.0757 0.0804 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6388 4.9429 -0.4497 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4496 0.2776 0.4553 0.3540 0.4335 0.1635 0.4662 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48770 -9.61890 1.68477 1.80293 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732642 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0050 0.0171 0.0041 1.3393 1.3298 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6910 -0.6233 0.0427 -0.8101 0.0065 -1.2708 0.0018 -1.5264 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: 0.0141 0.3965 3.9622 0.4081 0.0106 0.6076 0.0023 0.5787 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55875 0.08609 -0.02243 0.58119 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729418 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3360 1.3362 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6254 0.0398 -0.8225 0.0061 -1.2966 0.0017 -1.5555 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: 0.0142 0.3930 3.9642 0.4097 0.0097 0.5919 0.0021 0.5597 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06724 -0.42998 -0.45644 0.38920 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.065689 :SUM : SUM OF EIGENVALUES = -75.077806898 :XSUM : SUM OF EIGENVALUES = -107.146015326 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24002379031 Phidc= 5.38104702864 Eimp-TrlogGimp= 2.28235598612 Tr(Sigma*G)/2-Phidc= -4.14102323834 = 8.73596090501 sum_i Sigma_oo(i)*n(i)/2= 4.40579517255 *n/2= 4.70086164702 :EORB -1.21743848373 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638813017 Ry :2S 001: 2S -38.327807532 Ry :2PP001: 2P* -31.796164295 Ry :2P 001: 2P -31.372094655 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.322825897 1.150049604 -11.264269714 0.000000000 :1S 002: 1S -2844.608939056 Ry :2S 002: 2S -451.593778002 Ry :2PP002: 2P* -425.808037977 Ry :2P 002: 2P -395.442707181 Ry :3S 002: 3S -95.598088495 Ry :3PP002: 3P* -84.732151797 Ry :3P 002: 3P -78.813636891 Ry :3DD002: 3D* -59.791931541 Ry :3D 002: 3D -58.525761472 Ry :4S 002: 4S -18.303236395 Ry :4PP002: 4P* -14.306392094 Ry :4P 002: 4P -13.048580693 Ry :4DD002: 4D* -6.500062747 Ry :4D 002: 4D -6.281926032 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.609057174 11.488053116 24.001386612 0.000000000 :1S 003: 1S -36.453168841 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.667349059 5.821943025 7.670425817 -15.991856306 :1S 004: 1S -36.456213424 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838148 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.608394 0.000000 8473.913183 8571.521577 :RTO002: 2 491.065862 0.000000 537553.489573 538044.555435 :RTO003: 3 14.975253 0.000000 304.060020 319.035273 :RTO004: 4 14.968902 0.000000 304.061440 319.030343 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3674665 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5412111 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901271 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326418 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294182 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05873 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3086332 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5411898 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901857 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326362 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294150 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000660 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000588 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000084 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000139 :DIS : CHARGE DISTANCE ( 0.0000660 for atom 1 spin 1) 0.0000322 :BIG check (qbig,qrms,qtot) 0.220D-04 0.287D-04 0.322D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.687921510406267E-012 20 :PLANE: INTERSTITIAL TOTAL 55.61461 DISTAN 0.467D-04 % :CHARG: CLM CHARGE TOTAL 1.27515 DISTAN 0.580D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.235D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 227 :INFO : Bounds 0.393D+00 0.200D+00 0.163D+00 0.163D+00 :DIRM : MEMORY 8/8 RESCALE 2.346 RED 0.510 PRED 0.477 NEXT 0.614 :INFO : DMIXM and Projections 0.163D+00 0.614D+00 :DIRP : |BROYD|= 0.942D-04 |PRATT|= 0.203D-04 ANGLE= 67.9 DEGREES :DIRB : |BROYD|= 0.213D-03 |PRATT|= 0.992D-04 ANGLE= 52.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.163 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3087564 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5411775 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901712 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326360 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294131 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74116064 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 2.685 -2.372 -1.258 0.000 partial forces :FOR003: 3.ATOM 29.317 -28.562 -6.612 0.000 partial forces :FOR004: 4.ATOM 27.625 -11.187 -18.684 16.997 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.258 0.000 -2.372 partial forces :FCA003: 3.ATOM -6.612 0.000 -28.562 partial forces :FCA004: 4.ATOM -11.187 -18.684 16.997 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.258096952 0.000000000 -2.372073515 partial forces :FGL003: 3.ATOM -6.611613309 0.000000000 -28.561873637 partial forces :FGL004: 4.ATOM -11.186782232 -18.684393754 16.996839868 partial forces ------- LaTiO3.scf0 -------- --------- :ITE250:250. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23794E+00 :EFG001: EFG = -3.48654 *10**21 V / m**2 V20 TOT/SRF= 2.61628 0.06291 V22 TOT/SRF= -0.16402 -0.01003 V22M TOT/SRF= 1.96473 0.02604 V21 TOT/SRF= -0.03391 0.00376 V21M TOT/SRF= -0.28828 -0.01260 -1.67453 1.96473 -0.03391 -3.48654 0.00000 0.00000 1.96473 -1.34649 -0.28828 0.00000 0.43970 0.00000 -0.03391 -0.28828 3.02102 0.00000 0.00000 3.04684 MAIN DIRECTIONS OF THE EFG 1.0000 0.9273 -0.0424 -0.9229 1.0000 -0.0846 -0.0357 0.1239 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.9 :ETA001: ASYMM. ETA = 0.74777 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25898E+00 :EFG002: EFG = -10.88015 *10**21 V / m**2 V20 TOT/SRF= 1.56358 0.00577 V22 TOT/SRF= -2.58793 -0.00712 V22M TOT/SRF= -9.63594 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49066 -9.63594 0.00000 -10.88015 0.00000 0.00000 -9.63594 1.68519 0.00000 0.00000 9.07468 0.00000 0.00000 0.00000 1.80547 0.00000 0.00000 1.80547 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7669 0.0000 0.7669 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66812 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71733E+00 :EFG003: EFG = 1.41500 *10**21 V / m**2 V20 TOT/SRF= 1.22543 0.64272 V22 TOT/SRF= -0.14580 0.10652 V22M TOT/SRF= 0.15700 0.06213 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85330 0.15700 0.00000 -0.92176 0.00000 0.00000 0.15700 -0.56170 0.00000 0.00000 -0.49324 0.00000 0.00000 0.00000 1.41500 0.00000 0.00000 1.41500 MAIN DIRECTIONS OF THE EFG 1.0000 0.4360 0.0000 -0.4360 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.6 :ETA003: ASYMM. ETA = 0.30285 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71688E+00 :EFG004: EFG = -1.49541 *10**21 V / m**2 V20 TOT/SRF= 0.51333 0.15833 V22 TOT/SRF= 0.59607 0.29855 V22M TOT/SRF= -0.35987 0.05891 V21 TOT/SRF= 0.90250 0.55353 V21M TOT/SRF= 0.75052 -0.02916 0.29969 -0.35987 0.90250 1.41771 0.00000 0.00000 -0.35987 -0.89244 0.75052 0.00000 0.07770 0.00000 0.90250 0.75052 0.59275 0.00000 0.00000 -1.49541 MAIN DIRECTIONS OF THE EFG 0.7397 1.0000 0.4870 0.2096 -0.8116 1.0000 1.0000 -0.5696 -0.5699 :ANG004: ANGLE WITH OLD X-AXIS = 56.4 :ETA004: ASYMM. ETA = 0.89608 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.530025882 -3.481353680 9.937888188 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.399943115 -40.048382724 -30.598714144 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.506429413 -17.004133763 -26.339615813 32.983620052 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733286E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733286E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087877E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087877E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9160019E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9160019E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8139848E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8139848E-03 :DEN : DENSITY INTEGRAL = -29861.92316190 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92177 -0.92177 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31481 -0.31481 :VZERO:v0,v0c,v0x -1.81608 -0.92177 -0.89431 v5,v5c,v5x -1.81608 -0.92177 -0.89431 :VZERY:v0,v0c,v0x -1.23971 -0.31481 -0.92490 v5,v5c,v5x -1.23971 -0.31481 -0.92490 :VZERX:v0,v0c,v0x -1.85391 -0.95667 -0.89724 v5,v5c,v5x -1.85391 -0.95667 -0.89724 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5258 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= -1.7881 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 175 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6845 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 189 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3677 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 195 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6017 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 195 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6034 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 192 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4702170 -3.4698952 -3.4695986 -3.4692938 -1.7500162 :EIG00006: -1.7496862 -1.7452303 -1.7449237 -1.7349079 -1.7346871 :EIG00011: -1.7320193 -1.7301763 -1.7173168 -1.7148361 -1.7145319 :EIG00016: -1.7119590 -1.6525565 -1.6463882 -1.6448792 -1.6418293 :EIG00021: -0.7232501 -0.6789124 -0.6739427 -0.6598354 -0.6569267 :EIG00026: -0.6526995 -0.6378169 -0.6346820 -0.6219132 -0.6178904 :EIG00031: -0.6050627 -0.6032154 -0.4585823 -0.4568919 -0.4539110 :EIG00036: -0.4505885 -0.4391334 -0.4321157 -0.4300733 -0.4276357 :EIG00041: -0.4251251 -0.3978872 -0.3786582 -0.3765433 0.2628594 :EIG00046: 0.2636275 0.2749726 0.2883827 0.3220383 0.3242227 :EIG00051: 0.3265198 0.3512955 0.3530015 0.3567062 0.3612244 :EIG00056: 0.3640183 0.3748770 0.3795250 0.3854766 0.3903384 :EIG00061: 0.3952655 0.3982054 0.4059116 0.4258079 0.4463059 :EIG00066: 0.4507341 0.4537255 0.4666826 0.4717423 0.4741778 :EIG00071: 0.4911801 0.5031317 0.5074964 0.5100265 0.5155031 :EIG00076: 0.5198828 0.5318620 0.5421343 0.5468799 0.5503835 :EIG00081: 0.7719680 0.7752302 0.7806979 0.7973480 0.8554531 :EIG00086: 0.8655277 0.8794503 0.8838207 0.8910275 0.8921772 :EIG00091: 0.8953164 0.8959652 0.9013196 0.9025918 0.9048164 :EIG00096: 0.9106773 0.9125074 0.9152507 0.9175981 0.9203814 :EIG00101: 0.9206133 0.9226578 0.9238249 0.9256864 0.9261737 :EIG00106: 0.9294856 0.9318709 0.9320475 0.9336719 0.9350040 :EIG00111: 0.9354828 0.9367335 0.9380219 0.9409086 0.9417113 :EIG00116: 0.9426963 0.9442722 0.9465616 0.9488387 0.9562802 :EIG00121: 0.9574653 0.9706089 0.9785836 0.9802215 0.9875236 :EIG00126: 0.9973198 0.9981409 1.0031508 1.0154970 1.0241227 :EIG00131: 1.0615908 1.0708229 1.0829986 1.0844540 1.0888297 :EIG00136: 1.0959325 1.1121225 1.1208046 1.1396989 1.1682950 :EIG00141: 1.1741647 1.1853815 1.1871150 1.1896885 1.1984590 :EIG00146: 1.2024502 1.2134437 1.2178259 1.2203071 1.3605712 :EIG00151: 1.4330372 1.4346302 1.4929366 1.5251614 1.5647932 :EIG00156: 1.6579792 1.6631062 1.6922745 1.6976930 1.6988425 :EIG00161: 1.7074863 1.7125592 1.7271976 1.7558622 1.7775686 :EIG00166: 1.7824327 1.7872750 1.7910376 1.8018323 1.8268779 :EIG00171: 1.8411022 1.8625710 1.8736048 1.8864889 1.9159852 :EIG00176: 1.9336723 1.9500880 1.9567233 1.9665437 1.9915885 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.545525 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4831 0.0375 1.9805 1.9821 1.9830 0.2434 0.2726 0.4960 0.2879 0.1832 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4386 5.7789 -1.7150 0.0502 -0.5983 0.0056 -0.5888 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: 0.0852 0.3582 0.1667 0.3697 1.4328 0.6206 0.0319 0.3991 QXX QXY QYY QZZ UP TO R :VZZ001: -1.67339 1.98538 -1.34482 3.01822 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691673 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1681 1.7425 1.7391 1.7390 0.0639 0.0804 0.0677 0.0757 0.0804 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6388 4.9429 -0.4497 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4496 0.2776 0.4549 0.3540 0.4338 0.1634 0.4652 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48747 -9.61971 1.68399 1.80348 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732760 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0051 0.0172 0.0041 1.3394 1.3298 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6909 -0.6233 0.0427 -0.8101 0.0065 -1.2708 0.0018 -1.5264 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: 0.0141 0.3967 3.9623 0.4084 0.0107 0.6081 0.0023 0.5797 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55915 0.08601 -0.02489 0.58404 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729559 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0041 0.0158 0.0039 1.3360 1.3362 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6254 0.0398 -0.8225 0.0061 -1.2967 0.0017 -1.5555 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: 0.0142 0.3928 3.9643 0.4094 0.0097 0.5925 0.0021 0.5608 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06795 -0.42955 -0.45788 0.38993 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.086479 :SUM : SUM OF EIGENVALUES = -75.059388982 :XSUM : SUM OF EIGENVALUES = -107.157038547 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.23951689059 Phidc= 5.38481562076 Eimp-TrlogGimp= 2.31940934359 Tr(Sigma*G)/2-Phidc= -4.14529873017 = 8.73614121626 sum_i Sigma_oo(i)*n(i)/2= 4.40647788131 *n/2= 4.70425096865 :EORB -1.21869545526 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638810882 Ry :2S 001: 2S -38.327811227 Ry :2PP001: 2P* -31.796167364 Ry :2P 001: 2P -31.372097765 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.264958539 1.108223489 -11.210313626 0.000000000 :1S 002: 1S -2844.608954266 Ry :2S 002: 2S -451.593791031 Ry :2PP002: 2P* -425.808051416 Ry :2P 002: 2P -395.442720470 Ry :3S 002: 3S -95.598098472 Ry :3PP002: 3P* -84.732161927 Ry :3P 002: 3P -78.813646871 Ry :3DD002: 3D* -59.791941900 Ry :3D 002: 3D -58.525771778 Ry :4S 002: 4S -18.303243681 Ry :4PP002: 4P* -14.306399312 Ry :4P 002: 4P -13.048587800 Ry :4DD002: 4D* -6.500069593 Ry :4D 002: 4D -6.281932835 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.606931403 11.489937542 23.998127718 0.000000000 :1S 003: 1S -36.453170609 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.666728956 5.821869802 7.668455849 -15.992103889 :1S 004: 1S -36.456215446 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838148 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.608617 0.000000 8473.913115 8571.521732 :RTO002: 2 491.071253 0.000000 537553.490346 538044.561599 :RTO003: 3 14.975202 0.000000 304.060025 319.035227 :RTO004: 4 14.969232 0.000000 304.061443 319.030675 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3703958 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5455254 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900547 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327599 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7295587 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.08023 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3087564 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5411775 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901712 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326360 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294131 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0037781 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001017 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001265 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001510 :DIS : CHARGE DISTANCE ( 0.0037781 for atom 1 spin 1) 0.0008617 :BIG check (qbig,qrms,qtot) 0.126D-02 0.120D-02 0.862D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.417480150948797E-008 20 :PLANE: INTERSTITIAL TOTAL 55.61485 DISTAN 0.559D-02 % :CHARG: CLM CHARGE TOTAL 1.27515 DISTAN 0.295D-01 % :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.235D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 228 :INFO : Bounds 0.814D-01 0.200D+00 0.654D+01 0.814D-01 :DIRM : MEMORY 8/8 RESCALE 2.345 RED 9.999 PRED 0.614 NEXT 0.015 :INFO : DMIXM and Projections 0.814D-01 0.153D-01 :DIRP : |BROYD|= 0.111D-03 |PRATT|= 0.121D-02 ANGLE= 32.5 DEGREES :DIRB : |BROYD|= 0.275D-03 |PRATT|= 0.275D-02 ANGLE= 66.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.081 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3086135 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5411928 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901894 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326350 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294147 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.72391607 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 2.693 -2.373 -1.272 0.000 partial forces :FOR003: 3.ATOM 29.311 -28.558 -6.601 0.000 partial forces :FOR004: 4.ATOM 27.611 -11.182 -18.671 16.992 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.272 0.000 -2.373 partial forces :FCA003: 3.ATOM -6.601 0.000 -28.558 partial forces :FCA004: 4.ATOM -11.182 -18.671 16.992 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.272425438 0.000000000 -2.373130191 partial forces :FGL003: 3.ATOM -6.600586426 0.000000000 -28.558445182 partial forces :FGL004: 4.ATOM -11.182263961 -18.671159964 16.991516163 partial forces ------- LaTiO3.scf0 -------- --------- :ITE251:251. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23794E+00 :EFG001: EFG = -3.48693 *10**21 V / m**2 V20 TOT/SRF= 2.61640 0.06291 V22 TOT/SRF= -0.16373 -0.01003 V22M TOT/SRF= 1.96505 0.02605 V21 TOT/SRF= -0.03365 0.00376 V21M TOT/SRF= -0.28869 -0.01261 -1.67431 1.96505 -0.03365 -3.48693 0.00000 0.00000 1.96505 -1.34685 -0.28869 0.00000 0.43991 0.00000 -0.03365 -0.28869 3.02116 0.00000 0.00000 3.04702 MAIN DIRECTIONS OF THE EFG 1.0000 0.9275 -0.0424 -0.9230 1.0000 -0.0846 -0.0358 0.1239 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.9 :ETA001: ASYMM. ETA = 0.74768 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25898E+00 :EFG002: EFG = -10.88004 *10**21 V / m**2 V20 TOT/SRF= 1.56351 0.00578 V22 TOT/SRF= -2.58793 -0.00712 V22M TOT/SRF= -9.63588 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49062 -9.63588 0.00000 -10.88004 0.00000 0.00000 -9.63588 1.68523 0.00000 0.00000 9.07465 0.00000 0.00000 0.00000 1.80539 0.00000 0.00000 1.80539 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7669 0.0000 0.7669 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66813 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71733E+00 :EFG003: EFG = 1.41446 *10**21 V / m**2 V20 TOT/SRF= 1.22496 0.64270 V22 TOT/SRF= -0.14615 0.10652 V22M TOT/SRF= 0.15706 0.06214 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85338 0.15706 0.00000 -0.92177 0.00000 0.00000 0.15706 -0.56108 0.00000 0.00000 -0.49269 0.00000 0.00000 0.00000 1.41446 0.00000 0.00000 1.41446 MAIN DIRECTIONS OF THE EFG 1.0000 0.4354 0.0000 -0.4354 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.5 :ETA003: ASYMM. ETA = 0.30335 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71688E+00 :EFG004: EFG = -1.49540 *10**21 V / m**2 V20 TOT/SRF= 0.51319 0.15833 V22 TOT/SRF= 0.59580 0.29855 V22M TOT/SRF= -0.36005 0.05891 V21 TOT/SRF= 0.90231 0.55353 V21M TOT/SRF= 0.75067 -0.02916 0.29951 -0.36005 0.90231 1.41738 0.00000 0.00000 -0.36005 -0.89209 0.75067 0.00000 0.07802 0.00000 0.90231 0.75067 0.59258 0.00000 0.00000 -1.49540 MAIN DIRECTIONS OF THE EFG 0.7396 1.0000 0.4872 0.2097 -0.8117 1.0000 1.0000 -0.5694 -0.5700 :ANG004: ANGLE WITH OLD X-AXIS = 56.4 :ETA004: ASYMM. ETA = 0.89566 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.604821189 -3.506894393 10.008192852 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.410925188 -40.048634606 -30.616470152 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.520867818 -17.009000526 -26.355503834 32.988342269 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733275E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733275E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087812E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087812E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9160602E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9160602E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8140120E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8140120E-03 :DEN : DENSITY INTEGRAL = -29861.92539753 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92177 -0.92177 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31481 -0.31481 :VZERO:v0,v0c,v0x -1.81607 -0.92177 -0.89431 v5,v5c,v5x -1.81607 -0.92177 -0.89431 :VZERY:v0,v0c,v0x -1.23971 -0.31481 -0.92490 v5,v5c,v5x -1.23971 -0.31481 -0.92490 :VZERX:v0,v0c,v0x -1.85390 -0.95666 -0.89724 v5,v5c,v5x -1.85390 -0.95666 -0.89724 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5258 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 175 LOCAL ORBITAL :E1_0001: E( 1)= -1.7881 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 176 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6845 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 184 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3677 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 191 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 105 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6017 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 197 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6034 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 197 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4702106 -3.4698889 -3.4695923 -3.4692875 -1.7500118 :EIG00006: -1.7496818 -1.7452257 -1.7449192 -1.7349028 -1.7346813 :EIG00011: -1.7320146 -1.7301710 -1.7173093 -1.7148293 -1.7145239 :EIG00016: -1.7119514 -1.6525534 -1.6463849 -1.6448760 -1.6418261 :EIG00021: -0.7232512 -0.6789137 -0.6739439 -0.6598364 -0.6569279 :EIG00026: -0.6527006 -0.6378180 -0.6346834 -0.6219144 -0.6178918 :EIG00031: -0.6050640 -0.6032170 -0.4585812 -0.4568904 -0.4539095 :EIG00036: -0.4505868 -0.4391318 -0.4321142 -0.4300718 -0.4276339 :EIG00041: -0.4251235 -0.3978860 -0.3786569 -0.3765420 0.2628585 :EIG00046: 0.2636260 0.2749722 0.2883827 0.3220383 0.3242234 :EIG00051: 0.3265200 0.3512941 0.3530001 0.3567050 0.3612231 :EIG00056: 0.3640173 0.3748757 0.3795241 0.3854753 0.3903370 :EIG00061: 0.3952645 0.3982042 0.4059101 0.4258062 0.4463041 :EIG00066: 0.4507335 0.4537238 0.4666806 0.4717406 0.4741760 :EIG00071: 0.4911781 0.5031298 0.5074945 0.5100253 0.5155022 :EIG00076: 0.5198816 0.5318607 0.5421330 0.5468787 0.5503821 :EIG00081: 0.7719711 0.7752332 0.7806999 0.7973508 0.8554561 :EIG00086: 0.8655311 0.8794527 0.8838247 0.8910303 0.8921810 :EIG00091: 0.8953207 0.8959695 0.9013234 0.9025950 0.9048208 :EIG00096: 0.9106815 0.9125119 0.9152555 0.9176031 0.9203857 :EIG00101: 0.9206181 0.9226625 0.9238296 0.9256917 0.9261787 :EIG00106: 0.9294904 0.9318758 0.9320519 0.9336763 0.9350092 :EIG00111: 0.9354878 0.9367388 0.9380267 0.9409130 0.9417158 :EIG00116: 0.9427011 0.9442772 0.9465665 0.9488435 0.9562840 :EIG00121: 0.9574679 0.9706123 0.9785862 0.9802239 0.9875274 :EIG00126: 0.9973219 0.9981427 1.0031521 1.0155006 1.0241227 :EIG00131: 1.0615899 1.0708227 1.0829985 1.0844582 1.0888313 :EIG00136: 1.0959329 1.1121234 1.1208063 1.1396999 1.1682952 :EIG00141: 1.1741649 1.1853842 1.1871155 1.1896911 1.1984612 :EIG00146: 1.2024532 1.2134443 1.2178264 1.2203076 1.3605701 :EIG00151: 1.4330361 1.4346291 1.4929358 1.5251602 1.5647921 :EIG00156: 1.6579781 1.6631049 1.6922733 1.6976921 1.6988415 :EIG00161: 1.7074852 1.7125581 1.7271963 1.7558610 1.7775680 :EIG00166: 1.7824317 1.7872746 1.7910366 1.8018318 1.8268775 :EIG00171: 1.8411017 1.8625704 1.8736043 1.8864886 1.9159845 :EIG00176: 1.9336713 1.9500864 1.9567221 1.9665416 1.9915874 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.545390 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4830 0.0375 1.9805 1.9820 1.9830 0.2433 0.2726 0.4960 0.2879 0.1832 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4386 5.7787 -1.7150 0.0502 -0.5983 0.0056 -0.5888 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: 0.0852 0.3582 0.1667 0.3697 1.4328 0.6207 0.0319 0.3991 QXX QXY QYY QZZ UP TO R :VZZ001: -1.67334 1.98519 -1.34468 3.01802 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691670 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2204 0.3682 0.1681 1.7425 1.7390 1.7389 0.0639 0.0804 0.0677 0.0757 0.0804 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6388 4.9429 -0.4497 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4496 0.2776 0.4549 0.3540 0.4338 0.1634 0.4652 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48747 -9.61969 1.68406 1.80342 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732772 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0051 0.0172 0.0041 1.3394 1.3298 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6910 -0.6233 0.0427 -0.8101 0.0065 -1.2708 0.0018 -1.5264 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: 0.0141 0.3967 3.9623 0.4084 0.0107 0.6081 0.0023 0.5797 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55910 0.08601 -0.02487 0.58397 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729532 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0041 0.0158 0.0039 1.3360 1.3362 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6254 0.0398 -0.8225 0.0061 -1.2966 0.0017 -1.5555 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: 0.0142 0.3928 3.9643 0.4094 0.0097 0.5925 0.0021 0.5608 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06794 -0.42954 -0.45786 0.38992 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.086423 :SUM : SUM OF EIGENVALUES = -75.059289862 :XSUM : SUM OF EIGENVALUES = -107.156963168 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.23951689059 Phidc= 5.38481562076 Eimp-TrlogGimp= 2.31940934359 Tr(Sigma*G)/2-Phidc= -4.14529873017 = 8.73614121626 sum_i Sigma_oo(i)*n(i)/2= 4.40647788131 *n/2= 4.70425096865 :EORB -1.21869545526 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638812023 Ry :2S 001: 2S -38.327804917 Ry :2PP001: 2P* -31.796161835 Ry :2P 001: 2P -31.372092186 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.322506822 1.136671288 -11.265306881 0.000000000 :1S 002: 1S -2844.608937032 Ry :2S 002: 2S -451.593776881 Ry :2PP002: 2P* -425.808036690 Ry :2P 002: 2P -395.442705953 Ry :3S 002: 3S -95.598088396 Ry :3PP002: 3P* -84.732151650 Ry :3P 002: 3P -78.813636783 Ry :3DD002: 3D* -59.791931330 Ry :3D 002: 3D -58.525761277 Ry :4S 002: 4S -18.303236339 Ry :4PP002: 4P* -14.306391997 Ry :4P 002: 4P -13.048580556 Ry :4DD002: 4D* -6.500062530 Ry :4D 002: 4D -6.281925803 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.609831520 11.486859819 24.002816189 0.000000000 :1S 003: 1S -36.453169299 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.666679366 5.822198500 7.670286089 -15.991048574 :1S 004: 1S -36.456212311 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838148 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.608469 0.000000 8473.913199 8571.521668 :RTO002: 2 491.081228 0.000000 537553.489447 538044.570674 :RTO003: 3 14.975279 0.000000 304.060019 319.035298 :RTO004: 4 14.968906 0.000000 304.061439 319.030345 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3704239 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5453897 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900512 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327720 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7295317 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.07953 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3086135 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5411928 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901894 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326350 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294147 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0036380 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001156 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001361 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001138 :DIS : CHARGE DISTANCE ( 0.0036380 for atom 1 spin 1) 0.0008235 :BIG check (qbig,qrms,qtot) 0.121D-02 0.115D-02 0.823D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.233667011728981E-008 20 :PLANE: INTERSTITIAL TOTAL 55.61458 DISTAN 0.537D-02 % :CHARG: CLM CHARGE TOTAL 1.27515 DISTAN 0.284D-01 % :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.235D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 229 :INFO : Bounds 0.846D-01 0.200D+00 0.677D+01 0.846D-01 :DIRM : MEMORY 8/8 RESCALE 2.347 RED 0.963 PRED 0.015 NEXT 0.015 :INFO : DMIXM and Projections 0.846D-01 0.148D-01 :DIRP : |BROYD|= 0.321D-04 |PRATT|= 0.121D-02 ANGLE= 122.8 DEGREES :DIRB : |BROYD|= 0.930D-04 |PRATT|= 0.275D-02 ANGLE= 101.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3086267 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5411890 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901877 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326353 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294157 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.72395562 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 2.683 -2.370 -1.257 0.000 partial forces :FOR003: 3.ATOM 29.317 -28.562 -6.614 0.000 partial forces :FOR004: 4.ATOM 27.626 -11.187 -18.685 16.997 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.257 0.000 -2.370 partial forces :FCA003: 3.ATOM -6.614 0.000 -28.562 partial forces :FCA004: 4.ATOM -11.187 -18.685 16.997 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.257114029 0.000000000 -2.370223105 partial forces :FGL003: 3.ATOM -6.613653963 0.000000000 -28.561774787 partial forces :FGL004: 4.ATOM -11.186802026 -18.685217745 16.997293695 partial forces ------- LaTiO3.scf0 -------- --------- :ITE252:252. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23794E+00 :EFG001: EFG = -3.48658 *10**21 V / m**2 V20 TOT/SRF= 2.61628 0.06291 V22 TOT/SRF= -0.16390 -0.01003 V22M TOT/SRF= 1.96477 0.02604 V21 TOT/SRF= -0.03382 0.00376 V21M TOT/SRF= -0.28845 -0.01260 -1.67441 1.96477 -0.03382 -3.48658 0.00000 0.00000 1.96477 -1.34661 -0.28845 0.00000 0.43972 0.00000 -0.03382 -0.28845 3.02102 0.00000 0.00000 3.04686 MAIN DIRECTIONS OF THE EFG 1.0000 0.9274 -0.0424 -0.9229 1.0000 -0.0846 -0.0357 0.1239 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.9 :ETA001: ASYMM. ETA = 0.74776 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25898E+00 :EFG002: EFG = -10.88010 *10**21 V / m**2 V20 TOT/SRF= 1.56356 0.00577 V22 TOT/SRF= -2.58786 -0.00712 V22M TOT/SRF= -9.63593 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49059 -9.63593 0.00000 -10.88010 0.00000 0.00000 -9.63593 1.68514 0.00000 0.00000 9.07466 0.00000 0.00000 0.00000 1.80545 0.00000 0.00000 1.80545 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7669 0.0000 0.7669 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66812 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71733E+00 :EFG003: EFG = 1.41463 *10**21 V / m**2 V20 TOT/SRF= 1.22510 0.64271 V22 TOT/SRF= -0.14606 0.10652 V22M TOT/SRF= 0.15704 0.06214 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85337 0.15704 0.00000 -0.92177 0.00000 0.00000 0.15704 -0.56126 0.00000 0.00000 -0.49285 0.00000 0.00000 0.00000 1.41463 0.00000 0.00000 1.41463 MAIN DIRECTIONS OF THE EFG 1.0000 0.4356 0.0000 -0.4356 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.5 :ETA003: ASYMM. ETA = 0.30320 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71688E+00 :EFG004: EFG = -1.49543 *10**21 V / m**2 V20 TOT/SRF= 0.51323 0.15833 V22 TOT/SRF= 0.59589 0.29855 V22M TOT/SRF= -0.36001 0.05891 V21 TOT/SRF= 0.90240 0.55353 V21M TOT/SRF= 0.75062 -0.02916 0.29958 -0.36001 0.90240 1.41751 0.00000 0.00000 -0.36001 -0.89220 0.75062 0.00000 0.07792 0.00000 0.90240 0.75062 0.59262 0.00000 0.00000 -1.49543 MAIN DIRECTIONS OF THE EFG 0.7397 1.0000 0.4871 0.2097 -0.8117 1.0000 1.0000 -0.5695 -0.5700 :ANG004: ANGLE WITH OLD X-AXIS = 56.4 :ETA004: ASYMM. ETA = 0.89579 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.574156224 -3.502668948 9.977178464 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.410418229 -40.052405387 -30.610702192 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.518374059 -17.009693754 -26.352364831 32.987051447 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733281E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733281E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087834E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087834E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9160382E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9160382E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8140003E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8140003E-03 :DEN : DENSITY INTEGRAL = -29861.92505748 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92177 -0.92177 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31481 -0.31481 :VZERO:v0,v0c,v0x -1.81607 -0.92177 -0.89431 v5,v5c,v5x -1.81607 -0.92177 -0.89431 :VZERY:v0,v0c,v0x -1.23971 -0.31481 -0.92490 v5,v5c,v5x -1.23971 -0.31481 -0.92490 :VZERX:v0,v0c,v0x -1.85390 -0.95666 -0.89724 v5,v5c,v5x -1.85390 -0.95666 -0.89724 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5258 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 186 LOCAL ORBITAL :E1_0001: E( 1)= -1.7881 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 182 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 112 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6845 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 184 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3677 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 187 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 105 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6017 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 192 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6034 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 191 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4702126 -3.4698908 -3.4695942 -3.4692894 -1.7500130 :EIG00006: -1.7496830 -1.7452270 -1.7449205 -1.7349041 -1.7346831 :EIG00011: -1.7320157 -1.7301724 -1.7173122 -1.7148317 -1.7145271 :EIG00016: -1.7119543 -1.6525533 -1.6463849 -1.6448759 -1.6418260 :EIG00021: -0.7232504 -0.6789134 -0.6739437 -0.6598362 -0.6569281 :EIG00026: -0.6527004 -0.6378172 -0.6346829 -0.6219138 -0.6178920 :EIG00031: -0.6050633 -0.6032171 -0.4585808 -0.4568901 -0.4539092 :EIG00036: -0.4505866 -0.4391314 -0.4321139 -0.4300715 -0.4276338 :EIG00041: -0.4251234 -0.3978857 -0.3786566 -0.3765417 0.2628586 :EIG00046: 0.2636266 0.2749724 0.2883818 0.3220385 0.3242226 :EIG00051: 0.3265199 0.3512946 0.3530006 0.3567056 0.3612237 :EIG00056: 0.3640175 0.3748757 0.3795243 0.3854759 0.3903374 :EIG00061: 0.3952643 0.3982045 0.4059107 0.4258059 0.4463041 :EIG00066: 0.4507327 0.4537239 0.4666810 0.4717403 0.4741766 :EIG00071: 0.4911783 0.5031302 0.5074948 0.5100260 0.5155029 :EIG00076: 0.5198824 0.5318612 0.5421334 0.5468787 0.5503825 :EIG00081: 0.7719699 0.7752320 0.7806994 0.7973500 0.8554551 :EIG00086: 0.8655303 0.8794520 0.8838236 0.8910302 0.8921803 :EIG00091: 0.8953200 0.8959689 0.9013231 0.9025947 0.9048206 :EIG00096: 0.9106813 0.9125115 0.9152552 0.9176028 0.9203856 :EIG00101: 0.9206178 0.9226622 0.9238293 0.9256908 0.9261784 :EIG00106: 0.9294901 0.9318755 0.9320518 0.9336761 0.9350088 :EIG00111: 0.9354875 0.9367381 0.9380265 0.9409127 0.9417155 :EIG00116: 0.9427008 0.9442769 0.9465661 0.9488426 0.9562833 :EIG00121: 0.9574678 0.9706116 0.9785856 0.9802234 0.9875262 :EIG00126: 0.9973214 0.9981425 1.0031519 1.0154993 1.0241230 :EIG00131: 1.0615902 1.0708231 1.0829988 1.0844566 1.0888310 :EIG00136: 1.0959331 1.1121234 1.1208060 1.1396999 1.1682956 :EIG00141: 1.1741653 1.1853837 1.1871158 1.1896908 1.1984607 :EIG00146: 1.2024522 1.2134446 1.2178268 1.2203080 1.3605705 :EIG00151: 1.4330364 1.4346294 1.4929361 1.5251606 1.5647924 :EIG00156: 1.6579784 1.6631056 1.6922735 1.6976923 1.6988416 :EIG00161: 1.7074854 1.7125583 1.7271967 1.7558613 1.7775681 :EIG00166: 1.7824319 1.7872746 1.7910367 1.8018318 1.8268776 :EIG00171: 1.8411018 1.8625704 1.8736043 1.8864886 1.9159846 :EIG00176: 1.9336714 1.9500866 1.9567223 1.9665420 1.9915876 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.545434 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4830 0.0375 1.9805 1.9820 1.9830 0.2433 0.2726 0.4960 0.2879 0.1832 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4386 5.7788 -1.7150 0.0502 -0.5983 0.0056 -0.5888 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: 0.0852 0.3582 0.1667 0.3697 1.4328 0.6207 0.0319 0.3991 QXX QXY QYY QZZ UP TO R :VZZ001: -1.67334 1.98529 -1.34473 3.01807 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691668 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2204 0.3682 0.1681 1.7425 1.7390 1.7389 0.0639 0.0804 0.0677 0.0757 0.0804 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6388 4.9429 -0.4497 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4496 0.2776 0.4549 0.3540 0.4338 0.1634 0.4652 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48747 -9.61971 1.68407 1.80339 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732776 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0051 0.0172 0.0041 1.3394 1.3298 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6910 -0.6233 0.0427 -0.8101 0.0065 -1.2708 0.0018 -1.5264 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: 0.0141 0.3967 3.9623 0.4084 0.0107 0.6081 0.0023 0.5797 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55912 0.08601 -0.02489 0.58401 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729526 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0041 0.0158 0.0039 1.3360 1.3362 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6254 0.0398 -0.8225 0.0061 -1.2966 0.0017 -1.5555 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: 0.0142 0.3928 3.9643 0.4094 0.0097 0.5925 0.0021 0.5608 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06795 -0.42954 -0.45786 0.38992 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.086443 :SUM : SUM OF EIGENVALUES = -75.059306271 :XSUM : SUM OF EIGENVALUES = -107.156984987 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.23951689059 Phidc= 5.38481562076 Eimp-TrlogGimp= 2.31940934359 Tr(Sigma*G)/2-Phidc= -4.14529873017 = 8.73614121626 sum_i Sigma_oo(i)*n(i)/2= 4.40647788131 *n/2= 4.70425096865 :EORB -1.21869545526 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638809468 Ry :2S 001: 2S -38.327805983 Ry :2PP001: 2P* -31.796162510 Ry :2P 001: 2P -31.372092886 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.296102686 1.131713974 -11.239268631 0.000000000 :1S 002: 1S -2844.608940718 Ry :2S 002: 2S -451.593779753 Ry :2PP002: 2P* -425.808039725 Ry :2P 002: 2P -395.442708930 Ry :3S 002: 3S -95.598090031 Ry :3PP002: 3P* -84.732153345 Ry :3P 002: 3P -78.813638420 Ry :3DD002: 3D* -59.791933120 Ry :3D 002: 3D -58.525763046 Ry :4S 002: 4S -18.303237085 Ry :4PP002: 4P* -14.306392728 Ry :4P 002: 4P -13.048581257 Ry :4DD002: 4D* -6.500063174 Ry :4D 002: 4D -6.281926437 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.608400442 11.488822599 24.000290193 0.000000000 :1S 003: 1S -36.453171267 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.667373965 5.822536166 7.670206268 -15.991774734 :1S 004: 1S -36.456211764 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838148 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.608420 0.000000 8473.913158 8571.521578 :RTO002: 2 491.081183 0.000000 537553.489724 538044.570906 :RTO003: 3 14.975308 0.000000 304.060022 319.035330 :RTO004: 4 14.968867 0.000000 304.061440 319.030307 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3704240 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5454339 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900493 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327758 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7295261 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.07967 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3086267 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5411890 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901877 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326353 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294157 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0036804 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001135 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001414 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001078 :DIS : CHARGE DISTANCE ( 0.0036804 for atom 1 spin 1) 0.0008302 :BIG check (qbig,qrms,qtot) 0.123D-02 0.117D-02 0.830D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.270036282798750E-008 20 :PLANE: INTERSTITIAL TOTAL 55.61464 DISTAN 0.542D-02 % :CHARG: CLM CHARGE TOTAL 1.27515 DISTAN 0.288D-01 % :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.234D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 230 :INFO : Bounds 0.836D-01 0.200D+00 0.633D+01 0.836D-01 :DIRM : MEMORY 8/8 RESCALE 2.344 RED 1.011 PRED 0.015 NEXT 0.016 :INFO : DMIXM and Projections 0.836D-01 0.158D-01 :DIRP : |BROYD|= 0.735D-04 |PRATT|= 0.121D-02 ANGLE= 145.4 DEGREES :DIRB : |BROYD|= 0.172D-03 |PRATT|= 0.275D-02 ANGLE= 109.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3086748 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5411799 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901870 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326342 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294151 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.72394052 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 2.686 -2.371 -1.262 0.000 partial forces :FOR003: 3.ATOM 29.319 -28.564 -6.610 0.000 partial forces :FOR004: 4.ATOM 27.623 -11.187 -18.682 16.995 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.262 0.000 -2.371 partial forces :FCA003: 3.ATOM -6.610 0.000 -28.564 partial forces :FCA004: 4.ATOM -11.187 -18.682 16.995 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.262090167 0.000000000 -2.370954974 partial forces :FGL003: 3.ATOM -6.610411999 0.000000000 -28.563582788 partial forces :FGL004: 4.ATOM -11.187157588 -18.682158563 16.995276713 partial forces ------- LaTiO3.scf0 -------- --------- :ITE253:253. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23793E+00 :EFG001: EFG = -3.48615 *10**21 V / m**2 V20 TOT/SRF= 2.61611 0.06291 V22 TOT/SRF= -0.16410 -0.01003 V22M TOT/SRF= 1.96444 0.02604 V21 TOT/SRF= -0.03401 0.00376 V21M TOT/SRF= -0.28821 -0.01260 -1.67451 1.96444 -0.03401 -3.48615 0.00000 0.00000 1.96444 -1.34632 -0.28821 0.00000 0.43951 0.00000 -0.03401 -0.28821 3.02083 0.00000 0.00000 3.04664 MAIN DIRECTIONS OF THE EFG 1.0000 0.9273 -0.0424 -0.9228 1.0000 -0.0846 -0.0356 0.1239 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.9 :ETA001: ASYMM. ETA = 0.74785 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25898E+00 :EFG002: EFG = -10.88016 *10**21 V / m**2 V20 TOT/SRF= 1.56364 0.00577 V22 TOT/SRF= -2.58776 -0.00712 V22M TOT/SRF= -9.63597 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49053 -9.63597 0.00000 -10.88016 0.00000 0.00000 -9.63597 1.68500 0.00000 0.00000 9.07463 0.00000 0.00000 0.00000 1.80553 0.00000 0.00000 1.80553 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7669 0.0000 0.7669 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66811 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71733E+00 :EFG003: EFG = 1.41488 *10**21 V / m**2 V20 TOT/SRF= 1.22532 0.64272 V22 TOT/SRF= -0.14589 0.10652 V22M TOT/SRF= 0.15700 0.06213 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85334 0.15700 0.00000 -0.92176 0.00000 0.00000 0.15700 -0.56155 0.00000 0.00000 -0.49312 0.00000 0.00000 0.00000 1.41488 0.00000 0.00000 1.41488 MAIN DIRECTIONS OF THE EFG 1.0000 0.4358 0.0000 -0.4358 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.5 :ETA003: ASYMM. ETA = 0.30295 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71688E+00 :EFG004: EFG = -1.49548 *10**21 V / m**2 V20 TOT/SRF= 0.51326 0.15833 V22 TOT/SRF= 0.59602 0.29855 V22M TOT/SRF= -0.35997 0.05891 V21 TOT/SRF= 0.90255 0.55354 V21M TOT/SRF= 0.75056 -0.02916 0.29969 -0.35997 0.90255 1.41770 0.00000 0.00000 -0.35997 -0.89235 0.75056 0.00000 0.07778 0.00000 0.90255 0.75056 0.59266 0.00000 0.00000 -1.49548 MAIN DIRECTIONS OF THE EFG 0.7398 1.0000 0.4871 0.2096 -0.8118 1.0000 1.0000 -0.5696 -0.5700 :ANG004: ANGLE WITH OLD X-AXIS = 56.4 :ETA004: ASYMM. ETA = 0.89598 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.520313858 -3.491436497 9.924055363 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.410515583 -40.058663476 -30.602672462 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.514419719 -17.011218200 -26.347290465 32.984862329 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733293E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733293E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087856E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087856E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9160110E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9160110E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8139852E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8139852E-03 :DEN : DENSITY INTEGRAL = -29861.92486047 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92177 -0.92177 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31481 -0.31481 :VZERO:v0,v0c,v0x -1.81608 -0.92177 -0.89431 v5,v5c,v5x -1.81608 -0.92177 -0.89431 :VZERY:v0,v0c,v0x -1.23971 -0.31481 -0.92490 v5,v5c,v5x -1.23971 -0.31481 -0.92490 :VZERX:v0,v0c,v0x -1.85390 -0.95667 -0.89724 v5,v5c,v5x -1.85390 -0.95667 -0.89724 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5258 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 182 LOCAL ORBITAL :E1_0001: E( 1)= -1.7881 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 177 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6845 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 185 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3677 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 188 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6017 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 191 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6034 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 191 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4702167 -3.4698950 -3.4695984 -3.4692935 -1.7500162 :EIG00006: -1.7496862 -1.7452302 -1.7449237 -1.7349074 -1.7346868 :EIG00011: -1.7320186 -1.7301757 -1.7173172 -1.7148362 -1.7145325 :EIG00016: -1.7119594 -1.6525513 -1.6463830 -1.6448739 -1.6418240 :EIG00021: -0.7232493 -0.6789129 -0.6739431 -0.6598355 -0.6569279 :EIG00026: -0.6526998 -0.6378162 -0.6346823 -0.6219131 -0.6178921 :EIG00031: -0.6050626 -0.6032173 -0.4585787 -0.4568882 -0.4539073 :EIG00036: -0.4505846 -0.4391292 -0.4321120 -0.4300695 -0.4276320 :EIG00041: -0.4251217 -0.3978839 -0.3786549 -0.3765399 0.2628586 :EIG00046: 0.2636273 0.2749723 0.2883805 0.3220382 0.3242211 :EIG00051: 0.3265192 0.3512953 0.3530014 0.3567063 0.3612245 :EIG00056: 0.3640180 0.3748760 0.3795245 0.3854767 0.3903379 :EIG00061: 0.3952642 0.3982048 0.4059116 0.4258058 0.4463044 :EIG00066: 0.4507317 0.4537242 0.4666818 0.4717403 0.4741774 :EIG00071: 0.4911789 0.5031310 0.5074954 0.5100268 0.5155034 :EIG00076: 0.5198833 0.5318619 0.5421338 0.5468788 0.5503829 :EIG00081: 0.7719677 0.7752299 0.7806980 0.7973482 0.8554533 :EIG00086: 0.8655290 0.8794514 0.8838219 0.8910313 0.8921796 :EIG00091: 0.8953197 0.8959688 0.9013240 0.9025951 0.9048221 :EIG00096: 0.9106826 0.9125124 0.9152565 0.9176042 0.9203870 :EIG00101: 0.9206193 0.9226636 0.9238305 0.9256906 0.9261797 :EIG00106: 0.9294913 0.9318767 0.9320532 0.9336768 0.9350101 :EIG00111: 0.9354886 0.9367385 0.9380279 0.9409138 0.9417165 :EIG00116: 0.9427018 0.9442781 0.9465669 0.9488419 0.9562825 :EIG00121: 0.9574689 0.9706114 0.9785846 0.9802225 0.9875240 :EIG00126: 0.9973210 0.9981429 1.0031520 1.0154974 1.0241246 :EIG00131: 1.0615915 1.0708248 1.0830005 1.0844538 1.0888315 :EIG00136: 1.0959342 1.1121240 1.1208060 1.1397006 1.1682975 :EIG00141: 1.1741674 1.1853823 1.1871172 1.1896894 1.1984601 :EIG00146: 1.2024508 1.2134461 1.2178283 1.2203097 1.3605717 :EIG00151: 1.4330378 1.4346307 1.4929374 1.5251617 1.5647936 :EIG00156: 1.6579796 1.6631072 1.6922742 1.6976929 1.6988424 :EIG00161: 1.7074860 1.7125591 1.7271980 1.7558620 1.7775683 :EIG00166: 1.7824328 1.7872749 1.7910373 1.8018320 1.8268782 :EIG00171: 1.8411023 1.8625710 1.8736049 1.8864893 1.9159852 :EIG00176: 1.9336722 1.9500873 1.9567230 1.9665431 1.9915884 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.545525 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4831 0.0375 1.9805 1.9821 1.9830 0.2434 0.2726 0.4961 0.2879 0.1832 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4386 5.7789 -1.7150 0.0502 -0.5983 0.0056 -0.5888 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: 0.0852 0.3582 0.1667 0.3697 1.4328 0.6207 0.0319 0.3991 QXX QXY QYY QZZ UP TO R :VZZ001: -1.67335 1.98543 -1.34481 3.01816 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691745 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1681 1.7425 1.7391 1.7390 0.0639 0.0804 0.0677 0.0757 0.0804 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6388 4.9430 -0.4497 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4496 0.2776 0.4549 0.3539 0.4338 0.1634 0.4652 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48742 -9.61965 1.68407 1.80336 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732781 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0051 0.0172 0.0041 1.3394 1.3298 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6910 -0.6233 0.0427 -0.8101 0.0065 -1.2708 0.0018 -1.5264 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: 0.0141 0.3967 3.9624 0.4084 0.0107 0.6081 0.0023 0.5797 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55916 0.08601 -0.02495 0.58412 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729556 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0041 0.0158 0.0039 1.3360 1.3362 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6254 0.0398 -0.8225 0.0061 -1.2966 0.0017 -1.5555 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: 0.0142 0.3928 3.9643 0.4094 0.0097 0.5925 0.0021 0.5608 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06796 -0.42954 -0.45789 0.38993 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.086478 :SUM : SUM OF EIGENVALUES = -75.059316798 :XSUM : SUM OF EIGENVALUES = -107.157014992 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.23951689059 Phidc= 5.38481562076 Eimp-TrlogGimp= 2.31940934359 Tr(Sigma*G)/2-Phidc= -4.14529873017 = 8.73614121626 sum_i Sigma_oo(i)*n(i)/2= 4.40647788131 *n/2= 4.70425096865 :EORB -1.21869545526 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638805286 Ry :2S 001: 2S -38.327808587 Ry :2PP001: 2P* -31.796164375 Ry :2P 001: 2P -31.372094797 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.250176531 1.119012767 -11.194386200 0.000000000 :1S 002: 1S -2844.608943621 Ry :2S 002: 2S -451.593781941 Ry :2PP002: 2P* -425.808042070 Ry :2P 002: 2P -395.442711220 Ry :3S 002: 3S -95.598090855 Ry :3PP002: 3P* -84.732154237 Ry :3P 002: 3P -78.813639243 Ry :3DD002: 3D* -59.791934128 Ry :3D 002: 3D -58.525764030 Ry :4S 002: 4S -18.303236464 Ry :4PP002: 4P* -14.306392058 Ry :4P 002: 4P -13.048580512 Ry :4DD002: 4D* -6.500062291 Ry :4D 002: 4D -6.281925529 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.606815602 11.491948672 23.997036321 0.000000000 :1S 003: 1S -36.453174264 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.668824577 5.823687422 7.670479644 -15.992917743 :1S 004: 1S -36.456211810 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838148 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.608600 0.000000 8473.913083 8571.521683 :RTO002: 2 491.077850 0.000000 537553.490092 538044.567943 :RTO003: 3 14.975340 0.000000 304.060026 319.035366 :RTO004: 4 14.969207 0.000000 304.061442 319.030649 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3704087 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5455249 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901266 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327810 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7295564 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.08059 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3086748 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5411799 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901870 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326342 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294151 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0037721 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000797 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001505 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001425 :DIS : CHARGE DISTANCE ( 0.0037721 for atom 1 spin 1) 0.0008575 :BIG check (qbig,qrms,qtot) 0.126D-02 0.120D-02 0.857D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.498653389825972E-008 20 :PLANE: INTERSTITIAL TOTAL 55.61484 DISTAN 0.568D-02 % :CHARG: CLM CHARGE TOTAL 1.27515 DISTAN 0.295D-01 % :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.234D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 231 :INFO : Bounds 0.813D-01 0.200D+00 0.612D+01 0.813D-01 :DIRM : MEMORY 8/8 RESCALE 2.344 RED 1.029 PRED 0.016 NEXT 0.016 :INFO : DMIXM and Projections 0.813D-01 0.163D-01 :DIRP : |BROYD|= 0.333D-04 |PRATT|= 0.123D-02 ANGLE= 32.5 DEGREES :DIRB : |BROYD|= 0.840D-04 |PRATT|= 0.275D-02 ANGLE= 65.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.081 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3086279 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5411841 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901941 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326341 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294153 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.72391622 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 2.691 -2.372 -1.270 0.000 partial forces :FOR003: 3.ATOM 29.320 -28.567 -6.606 0.000 partial forces :FOR004: 4.ATOM 27.617 -11.188 -18.677 16.992 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.270 0.000 -2.372 partial forces :FCA003: 3.ATOM -6.606 0.000 -28.567 partial forces :FCA004: 4.ATOM -11.188 -18.677 16.992 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.270330837 0.000000000 -2.372423730 partial forces :FGL003: 3.ATOM -6.605636141 0.000000000 -28.566714804 partial forces :FGL004: 4.ATOM -11.187530778 -18.676810821 16.991944586 partial forces ------- LaTiO3.scf0 -------- --------- :ITE254:254. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23793E+00 :EFG001: EFG = -3.48625 *10**21 V / m**2 V20 TOT/SRF= 2.61614 0.06291 V22 TOT/SRF= -0.16401 -0.01003 V22M TOT/SRF= 1.96452 0.02604 V21 TOT/SRF= -0.03394 0.00376 V21M TOT/SRF= -0.28832 -0.01260 -1.67444 1.96452 -0.03394 -3.48625 0.00000 0.00000 1.96452 -1.34642 -0.28832 0.00000 0.43956 0.00000 -0.03394 -0.28832 3.02086 0.00000 0.00000 3.04669 MAIN DIRECTIONS OF THE EFG 1.0000 0.9273 -0.0424 -0.9229 1.0000 -0.0846 -0.0357 0.1239 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.9 :ETA001: ASYMM. ETA = 0.74783 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25898E+00 :EFG002: EFG = -10.88015 *10**21 V / m**2 V20 TOT/SRF= 1.56364 0.00577 V22 TOT/SRF= -2.58775 -0.00712 V22M TOT/SRF= -9.63596 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49052 -9.63596 0.00000 -10.88015 0.00000 0.00000 -9.63596 1.68498 0.00000 0.00000 9.07462 0.00000 0.00000 0.00000 1.80553 0.00000 0.00000 1.80553 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7669 0.0000 0.7669 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66811 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71733E+00 :EFG003: EFG = 1.41475 *10**21 V / m**2 V20 TOT/SRF= 1.22521 0.64272 V22 TOT/SRF= -0.14597 0.10652 V22M TOT/SRF= 0.15701 0.06214 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85334 0.15701 0.00000 -0.92176 0.00000 0.00000 0.15701 -0.56140 0.00000 0.00000 -0.49299 0.00000 0.00000 0.00000 1.41475 0.00000 0.00000 1.41475 MAIN DIRECTIONS OF THE EFG 1.0000 0.4357 0.0000 -0.4357 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.5 :ETA003: ASYMM. ETA = 0.30307 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71688E+00 :EFG004: EFG = -1.49548 *10**21 V / m**2 V20 TOT/SRF= 0.51322 0.15833 V22 TOT/SRF= 0.59596 0.29855 V22M TOT/SRF= -0.36001 0.05891 V21 TOT/SRF= 0.90251 0.55354 V21M TOT/SRF= 0.75059 -0.02916 0.29965 -0.36001 0.90251 1.41762 0.00000 0.00000 -0.36001 -0.89227 0.75059 0.00000 0.07786 0.00000 0.90251 0.75059 0.59261 0.00000 0.00000 -1.49548 MAIN DIRECTIONS OF THE EFG 0.7398 1.0000 0.4871 0.2097 -0.8118 1.0000 1.0000 -0.5696 -0.5700 :ANG004: ANGLE WITH OLD X-AXIS = 56.4 :ETA004: ASYMM. ETA = 0.89587 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.535797959 -3.504801840 9.935763821 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.414602704 -40.060726648 -30.606704270 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.518753284 -17.013334325 -26.351824434 32.986128974 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733293E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733293E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087835E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087835E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9160271E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9160271E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8139909E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8139909E-03 :DEN : DENSITY INTEGRAL = -29861.92569377 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92177 -0.92177 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31481 -0.31481 :VZERO:v0,v0c,v0x -1.81607 -0.92177 -0.89431 v5,v5c,v5x -1.81607 -0.92177 -0.89431 :VZERY:v0,v0c,v0x -1.23971 -0.31481 -0.92490 v5,v5c,v5x -1.23971 -0.31481 -0.92490 :VZERX:v0,v0c,v0x -1.85390 -0.95667 -0.89724 v5,v5c,v5x -1.85390 -0.95667 -0.89724 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5258 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= -1.7881 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 180 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6845 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 189 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3677 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 189 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6017 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 196 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6034 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 189 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4702152 -3.4698934 -3.4695968 -3.4692920 -1.7500153 :EIG00006: -1.7496853 -1.7452293 -1.7449228 -1.7349062 -1.7346854 :EIG00011: -1.7320175 -1.7301745 -1.7173153 -1.7148345 -1.7145305 :EIG00016: -1.7119575 -1.6525495 -1.6463813 -1.6448721 -1.6418222 :EIG00021: -0.7232500 -0.6789135 -0.6739436 -0.6598360 -0.6569282 :EIG00026: -0.6527003 -0.6378170 -0.6346830 -0.6219139 -0.6178925 :EIG00031: -0.6050635 -0.6032179 -0.4585779 -0.4568871 -0.4539062 :EIG00036: -0.4505835 -0.4391281 -0.4321110 -0.4300685 -0.4276309 :EIG00041: -0.4251207 -0.3978832 -0.3786541 -0.3765392 0.2628580 :EIG00046: 0.2636265 0.2749716 0.2883804 0.3220376 0.3242210 :EIG00051: 0.3265188 0.3512946 0.3530007 0.3567056 0.3612237 :EIG00056: 0.3640175 0.3748756 0.3795239 0.3854760 0.3903372 :EIG00061: 0.3952638 0.3982041 0.4059108 0.4258054 0.4463038 :EIG00066: 0.4507315 0.4537236 0.4666810 0.4717399 0.4741766 :EIG00071: 0.4911782 0.5031303 0.5074947 0.5100260 0.5155025 :EIG00076: 0.5198824 0.5318612 0.5421331 0.5468782 0.5503821 :EIG00081: 0.7719684 0.7752306 0.7806983 0.7973487 0.8554541 :EIG00086: 0.8655299 0.8794522 0.8838231 0.8910327 0.8921809 :EIG00091: 0.8953214 0.8959705 0.9013258 0.9025964 0.9048243 :EIG00096: 0.9106846 0.9125144 0.9152588 0.9176066 0.9203891 :EIG00101: 0.9206216 0.9226659 0.9238327 0.9256928 0.9261820 :EIG00106: 0.9294936 0.9318790 0.9320554 0.9336788 0.9350125 :EIG00111: 0.9354910 0.9367408 0.9380302 0.9409159 0.9417187 :EIG00116: 0.9427041 0.9442804 0.9465692 0.9488437 0.9562838 :EIG00121: 0.9574702 0.9706127 0.9785852 0.9802231 0.9875249 :EIG00126: 0.9973217 0.9981437 1.0031525 1.0154985 1.0241249 :EIG00131: 1.0615914 1.0708250 1.0830008 1.0844549 1.0888322 :EIG00136: 1.0959345 1.1121243 1.1208067 1.1397012 1.1682979 :EIG00141: 1.1741679 1.1853828 1.1871175 1.1896898 1.1984607 :EIG00146: 1.2024517 1.2134465 1.2178287 1.2203102 1.3605714 :EIG00151: 1.4330375 1.4346304 1.4929372 1.5251614 1.5647934 :EIG00156: 1.6579794 1.6631068 1.6922739 1.6976926 1.6988421 :EIG00161: 1.7074857 1.7125588 1.7271977 1.7558615 1.7775679 :EIG00166: 1.7824325 1.7872747 1.7910370 1.8018317 1.8268780 :EIG00171: 1.8411021 1.8625709 1.8736048 1.8864893 1.9159850 :EIG00176: 1.9336719 1.9500867 1.9567226 1.9665424 1.9915880 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.545493 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4830 0.0375 1.9805 1.9821 1.9830 0.2433 0.2726 0.4960 0.2879 0.1832 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4386 5.7788 -1.7150 0.0502 -0.5983 0.0056 -0.5888 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: 0.0852 0.3582 0.1667 0.3697 1.4328 0.6207 0.0319 0.3991 QXX QXY QYY QZZ UP TO R :VZZ001: -1.67333 1.98537 -1.34477 3.01810 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691711 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1681 1.7425 1.7391 1.7390 0.0639 0.0804 0.0677 0.0757 0.0804 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6388 4.9429 -0.4497 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4496 0.2776 0.4549 0.3539 0.4338 0.1634 0.4652 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48744 -9.61965 1.68408 1.80336 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732784 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0051 0.0172 0.0041 1.3394 1.3298 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6910 -0.6233 0.0427 -0.8101 0.0065 -1.2708 0.0018 -1.5264 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: 0.0141 0.3967 3.9624 0.4084 0.0107 0.6081 0.0023 0.5797 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55915 0.08601 -0.02496 0.58411 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729528 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0041 0.0158 0.0039 1.3360 1.3362 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6254 0.0398 -0.8225 0.0061 -1.2966 0.0017 -1.5555 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: 0.0142 0.3928 3.9643 0.4094 0.0097 0.5925 0.0021 0.5608 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06797 -0.42954 -0.45790 0.38993 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.086464 :SUM : SUM OF EIGENVALUES = -75.059303065 :XSUM : SUM OF EIGENVALUES = -107.157031868 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.23951689059 Phidc= 5.38481562076 Eimp-TrlogGimp= 2.31940934359 Tr(Sigma*G)/2-Phidc= -4.14529873017 = 8.73614121626 sum_i Sigma_oo(i)*n(i)/2= 4.40647788131 *n/2= 4.70425096865 :EORB -1.21869545526 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638804915 Ry :2S 001: 2S -38.327806777 Ry :2PP001: 2P* -31.796162711 Ry :2P 001: 2P -31.372093124 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.259829838 1.132089403 -11.202773833 0.000000000 :1S 002: 1S -2844.608937526 Ry :2S 002: 2S -451.593776749 Ry :2PP002: 2P* -425.808036715 Ry :2P 002: 2P -395.442705924 Ry :3S 002: 3S -95.598086777 Ry :3PP002: 3P* -84.732150103 Ry :3P 002: 3P -78.813635161 Ry :3DD002: 3D* -59.791929918 Ry :3D 002: 3D -58.525759838 Ry :4S 002: 4S -18.303233150 Ry :4PP002: 4P* -14.306388753 Ry :4P 002: 4P -13.048577228 Ry :4DD002: 4D* -6.500059070 Ry :4D 002: 4D -6.281922319 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.607328622 11.491642240 23.997751874 0.000000000 :1S 003: 1S -36.453173812 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.669089946 5.823973290 7.671104331 -15.992823793 :1S 004: 1S -36.456211907 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838148 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.608346 0.000000 8473.913099 8571.521445 :RTO002: 2 491.074700 0.000000 537553.489838 538044.564538 :RTO003: 3 14.975358 0.000000 304.060024 319.035382 :RTO004: 4 14.968873 0.000000 304.061442 319.030315 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3704130 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5454931 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900923 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327841 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7295281 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.08012 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3086279 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5411841 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901941 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326341 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294153 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0037360 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000944 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001528 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001094 :DIS : CHARGE DISTANCE ( 0.0037360 for atom 1 spin 1) 0.0008404 :BIG check (qbig,qrms,qtot) 0.125D-02 0.118D-02 0.840D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.382211701337065E-008 20 :PLANE: INTERSTITIAL TOTAL 55.61476 DISTAN 0.555D-02 % :CHARG: CLM CHARGE TOTAL 1.27515 DISTAN 0.292D-01 % :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.235D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 232 :INFO : Bounds 0.823D-01 0.200D+00 0.681D+01 0.823D-01 :DIRM : MEMORY 8/8 RESCALE 2.353 RED 0.988 PRED 0.016 NEXT 0.015 :INFO : DMIXM and Projections 0.823D-01 0.147D-01 :DIRP : |BROYD|= 0.939D-04 |PRATT|= 0.122D-02 ANGLE= 26.9 DEGREES :DIRB : |BROYD|= 0.237D-03 |PRATT|= 0.275D-02 ANGLE= 75.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.082 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3085879 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5411923 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901791 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326375 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294220 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.72392527 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 2.690 -2.373 -1.267 0.000 partial forces :FOR003: 3.ATOM 29.324 -28.569 -6.609 0.000 partial forces :FOR004: 4.ATOM 27.621 -11.189 -18.681 16.993 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.267 0.000 -2.373 partial forces :FCA003: 3.ATOM -6.609 0.000 -28.569 partial forces :FCA004: 4.ATOM -11.189 -18.681 16.993 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.267010012 0.000000000 -2.372712437 partial forces :FGL003: 3.ATOM -6.608952396 0.000000000 -28.569084408 partial forces :FGL004: 4.ATOM -11.189361035 -18.680720103 16.993305181 partial forces ------- LaTiO3.scf0 -------- --------- :ITE255:255. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23794E+00 :EFG001: EFG = -3.48620 *10**21 V / m**2 V20 TOT/SRF= 2.61617 0.06291 V22 TOT/SRF= -0.16415 -0.01004 V22M TOT/SRF= 1.96446 0.02604 V21 TOT/SRF= -0.03400 0.00376 V21M TOT/SRF= -0.28812 -0.01259 -1.67459 1.96446 -0.03400 -3.48620 0.00000 0.00000 1.96446 -1.34630 -0.28812 0.00000 0.43951 0.00000 -0.03400 -0.28812 3.02089 0.00000 0.00000 3.04669 MAIN DIRECTIONS OF THE EFG 1.0000 0.9272 -0.0424 -0.9228 1.0000 -0.0845 -0.0356 0.1238 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.9 :ETA001: ASYMM. ETA = 0.74786 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25898E+00 :EFG002: EFG = -10.88015 *10**21 V / m**2 V20 TOT/SRF= 1.56354 0.00577 V22 TOT/SRF= -2.58785 -0.00712 V22M TOT/SRF= -9.63599 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49057 -9.63599 0.00000 -10.88015 0.00000 0.00000 -9.63599 1.68514 0.00000 0.00000 9.07473 0.00000 0.00000 0.00000 1.80542 0.00000 0.00000 1.80542 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7669 0.0000 0.7669 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66813 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71733E+00 :EFG003: EFG = 1.41464 *10**21 V / m**2 V20 TOT/SRF= 1.22512 0.64272 V22 TOT/SRF= -0.14611 0.10652 V22M TOT/SRF= 0.15704 0.06214 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85343 0.15704 0.00000 -0.92182 0.00000 0.00000 0.15704 -0.56122 0.00000 0.00000 -0.49283 0.00000 0.00000 0.00000 1.41464 0.00000 0.00000 1.41464 MAIN DIRECTIONS OF THE EFG 1.0000 0.4355 0.0000 -0.4355 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.5 :ETA003: ASYMM. ETA = 0.30325 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71688E+00 :EFG004: EFG = -1.49544 *10**21 V / m**2 V20 TOT/SRF= 0.51327 0.15833 V22 TOT/SRF= 0.59592 0.29855 V22M TOT/SRF= -0.36001 0.05891 V21 TOT/SRF= 0.90240 0.55353 V21M TOT/SRF= 0.75061 -0.02916 0.29959 -0.36001 0.90240 1.41753 0.00000 0.00000 -0.36001 -0.89226 0.75061 0.00000 0.07791 0.00000 0.90240 0.75061 0.59267 0.00000 0.00000 -1.49544 MAIN DIRECTIONS OF THE EFG 0.7397 1.0000 0.4871 0.2097 -0.8117 1.0000 1.0000 -0.5695 -0.5700 :ANG004: ANGLE WITH OLD X-AXIS = 56.4 :ETA004: ASYMM. ETA = 0.89581 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.568924072 -3.500173984 9.972509119 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.407625902 -40.050778452 -30.608232462 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.516315892 -17.008250013 -26.350361687 32.986556093 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733270E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733270E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087875E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087875E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9160189E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9160189E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8139955E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8139955E-03 :DEN : DENSITY INTEGRAL = -29861.92394811 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92177 -0.92177 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31481 -0.31481 :VZERO:v0,v0c,v0x -1.81607 -0.92177 -0.89431 v5,v5c,v5x -1.81607 -0.92177 -0.89431 :VZERY:v0,v0c,v0x -1.23971 -0.31481 -0.92490 v5,v5c,v5x -1.23971 -0.31481 -0.92490 :VZERX:v0,v0c,v0x -1.85390 -0.95667 -0.89724 v5,v5c,v5x -1.85390 -0.95667 -0.89724 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5258 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 179 LOCAL ORBITAL :E1_0001: E( 1)= -1.7881 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 178 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6845 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 188 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3677 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 191 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 103 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6017 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 196 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6034 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 195 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4702111 -3.4698894 -3.4695928 -3.4692880 -1.7500106 :EIG00006: -1.7496806 -1.7452246 -1.7449181 -1.7349023 -1.7346819 :EIG00011: -1.7320135 -1.7301706 -1.7173123 -1.7148314 -1.7145276 :EIG00016: -1.7119544 -1.6525585 -1.6463900 -1.6448811 -1.6418312 :EIG00021: -0.7232483 -0.6789119 -0.6739433 -0.6598357 -0.6569290 :EIG00026: -0.6526999 -0.6378142 -0.6346805 -0.6219113 -0.6178924 :EIG00031: -0.6050597 -0.6032168 -0.4585839 -0.4568940 -0.4539135 :EIG00036: -0.4505910 -0.4391356 -0.4321179 -0.4300754 -0.4276381 :EIG00041: -0.4251274 -0.3978883 -0.3786593 -0.3765443 0.2628604 :EIG00046: 0.2636286 0.2749753 0.2883809 0.3220421 0.3242235 :EIG00051: 0.3265228 0.3512960 0.3530022 0.3567079 0.3612260 :EIG00056: 0.3640184 0.3748758 0.3795259 0.3854779 0.3903387 :EIG00061: 0.3952646 0.3982061 0.4059128 0.4258048 0.4463040 :EIG00066: 0.4507320 0.4537242 0.4666821 0.4717390 0.4741785 :EIG00071: 0.4911787 0.5031314 0.5074955 0.5100291 0.5155065 :EIG00076: 0.5198857 0.5318634 0.5421356 0.5468802 0.5503847 :EIG00081: 0.7719699 0.7752322 0.7807009 0.7973513 0.8554548 :EIG00086: 0.8655302 0.8794504 0.8838230 0.8910263 0.8921788 :EIG00091: 0.8953172 0.8959660 0.9013189 0.9025924 0.9048154 :EIG00096: 0.9106764 0.9125071 0.9152500 0.9175973 0.9203805 :EIG00101: 0.9206123 0.9226569 0.9238241 0.9256869 0.9261731 :EIG00106: 0.9294850 0.9318703 0.9320467 0.9336723 0.9350034 :EIG00111: 0.9354824 0.9367335 0.9380212 0.9409080 0.9417108 :EIG00116: 0.9426959 0.9442718 0.9465613 0.9488402 0.9562818 :EIG00121: 0.9574645 0.9706088 0.9785859 0.9802234 0.9875263 :EIG00126: 0.9973203 0.9981403 1.0031507 1.0154984 1.0241203 :EIG00131: 1.0615887 1.0708210 1.0829958 1.0844566 1.0888286 :EIG00136: 1.0959316 1.1121223 1.1208042 1.1396978 1.1682926 :EIG00141: 1.1741619 1.1853860 1.1871143 1.1896933 1.1984601 :EIG00146: 1.2024515 1.2134424 1.2178249 1.2203054 1.3605700 :EIG00151: 1.4330353 1.4346284 1.4929352 1.5251597 1.5647915 :EIG00156: 1.6579769 1.6631055 1.6922729 1.6976919 1.6988410 :EIG00161: 1.7074846 1.7125578 1.7271955 1.7558615 1.7775689 :EIG00166: 1.7824311 1.7872745 1.7910364 1.8018318 1.8268769 :EIG00171: 1.8411016 1.8625693 1.8736031 1.8864873 1.9159839 :EIG00176: 1.9336705 1.9500864 1.9567215 1.9665417 1.9915874 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.545407 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4830 0.0375 1.9805 1.9820 1.9830 0.2433 0.2726 0.4960 0.2879 0.1832 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4386 5.7788 -1.7150 0.0502 -0.5983 0.0056 -0.5888 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: 0.0852 0.3582 0.1667 0.3698 1.4328 0.6207 0.0319 0.3991 QXX QXY QYY QZZ UP TO R :VZZ001: -1.67337 1.98537 -1.34471 3.01808 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691717 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1681 1.7425 1.7391 1.7390 0.0639 0.0804 0.0677 0.0757 0.0804 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6388 4.9429 -0.4497 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4496 0.2776 0.4549 0.3540 0.4338 0.1634 0.4652 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48740 -9.61966 1.68415 1.80325 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732781 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0051 0.0172 0.0041 1.3394 1.3298 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6910 -0.6233 0.0427 -0.8101 0.0065 -1.2708 0.0018 -1.5264 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: 0.0141 0.3967 3.9623 0.4084 0.0107 0.6081 0.0023 0.5797 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55910 0.08602 -0.02484 0.58394 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729532 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0041 0.0158 0.0039 1.3360 1.3362 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6254 0.0398 -0.8225 0.0061 -1.2966 0.0017 -1.5555 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: 0.0142 0.3928 3.9643 0.4094 0.0097 0.5925 0.0021 0.5608 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06790 -0.42955 -0.45778 0.38988 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.086442 :SUM : SUM OF EIGENVALUES = -75.059259859 :XSUM : SUM OF EIGENVALUES = -107.156833886 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.23951689059 Phidc= 5.38481562076 Eimp-TrlogGimp= 2.31940934359 Tr(Sigma*G)/2-Phidc= -4.14529873017 = 8.73614121626 sum_i Sigma_oo(i)*n(i)/2= 4.40647788131 *n/2= 4.70425096865 :EORB -1.21869545526 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638810154 Ry :2S 001: 2S -38.327804895 Ry :2PP001: 2P* -31.796161626 Ry :2P 001: 2P -31.372091989 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.292218939 1.131241821 -11.235412788 0.000000000 :1S 002: 1S -2844.608950124 Ry :2S 002: 2S -451.593787884 Ry :2PP002: 2P* -425.808048095 Ry :2P 002: 2P -395.442717215 Ry :3S 002: 3S -95.598096754 Ry :3PP002: 3P* -84.732160137 Ry :3P 002: 3P -78.813645155 Ry :3DD002: 3D* -59.791939997 Ry :3D 002: 3D -58.525769901 Ry :4S 002: 4S -18.303243337 Ry :4PP002: 4P* -14.306399004 Ry :4P 002: 4P -13.048587550 Ry :4DD002: 4D* -6.500069480 Ry :4D 002: 4D -6.281932744 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.607418953 11.488522026 23.999345928 0.000000000 :1S 003: 1S -36.453172451 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.666295466 5.821451743 7.669051127 -15.991464624 :1S 004: 1S -36.456204578 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838148 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.608460 0.000000 8473.913177 8571.521637 :RTO002: 2 491.074229 0.000000 537553.489963 538044.564192 :RTO003: 3 14.975367 0.000000 304.060023 319.035389 :RTO004: 4 14.969054 0.000000 304.061436 319.030490 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3704774 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5454069 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900983 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327810 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7295316 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.07988 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3085879 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5411923 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901791 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326375 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294220 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0036533 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000890 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001454 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001059 :DIS : CHARGE DISTANCE ( 0.0036533 for atom 1 spin 1) 0.0008199 :BIG check (qbig,qrms,qtot) 0.122D-02 0.116D-02 0.820D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.297104688452659E-008 20 :PLANE: INTERSTITIAL TOTAL 55.61446 DISTAN 0.545D-02 % :CHARG: CLM CHARGE TOTAL 1.27515 DISTAN 0.286D-01 % :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.231D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 233 :INFO : Bounds 0.841D-01 0.200D+00 0.114D+02 0.841D-01 :DIRM : MEMORY 8/8 RESCALE 2.306 RED 0.979 PRED 0.015 NEXT 0.009 :INFO : DMIXM and Projections 0.841D-01 0.880D-02 :DIRP : |BROYD|= 0.257D-03 |PRATT|= 0.120D-02 ANGLE= 29.1 DEGREES :DIRB : |BROYD|= 0.699D-03 |PRATT|= 0.274D-02 ANGLE= 77.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3085116 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5412149 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901339 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326464 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294384 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.72393802 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 2.685 -2.369 -1.263 0.000 partial forces :FOR003: 3.ATOM 29.317 -28.562 -6.609 0.000 partial forces :FOR004: 4.ATOM 27.622 -11.187 -18.681 16.995 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.263 0.000 -2.369 partial forces :FCA003: 3.ATOM -6.609 0.000 -28.562 partial forces :FCA004: 4.ATOM -11.187 -18.681 16.995 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.262903669 0.000000000 -2.368932163 partial forces :FGL003: 3.ATOM -6.608886534 0.000000000 -28.562256426 partial forces :FGL004: 4.ATOM -11.186798270 -18.681310560 16.995091469 partial forces ------- LaTiO3.scf0 -------- --------- :ITE256:256. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23795E+00 :EFG001: EFG = -3.48638 *10**21 V / m**2 V20 TOT/SRF= 2.61636 0.06290 V22 TOT/SRF= -0.16442 -0.01005 V22M TOT/SRF= 1.96452 0.02603 V21 TOT/SRF= -0.03407 0.00376 V21M TOT/SRF= -0.28772 -0.01258 -1.67497 1.96452 -0.03407 -3.48638 0.00000 0.00000 1.96452 -1.34614 -0.28772 0.00000 0.43953 0.00000 -0.03407 -0.28772 3.02111 0.00000 0.00000 3.04685 MAIN DIRECTIONS OF THE EFG 1.0000 0.9271 -0.0423 -0.9227 1.0000 -0.0844 -0.0356 0.1237 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.9 :ETA001: ASYMM. ETA = 0.74786 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25896E+00 :EFG002: EFG = -10.88017 *10**21 V / m**2 V20 TOT/SRF= 1.56329 0.00577 V22 TOT/SRF= -2.58819 -0.00712 V22M TOT/SRF= -9.63607 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49075 -9.63607 0.00000 -10.88017 0.00000 0.00000 -9.63607 1.68562 0.00000 0.00000 9.07504 0.00000 0.00000 0.00000 1.80513 0.00000 0.00000 1.80513 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7668 0.0000 0.7668 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66818 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71732E+00 :EFG003: EFG = 1.41437 *10**21 V / m**2 V20 TOT/SRF= 1.22488 0.64270 V22 TOT/SRF= -0.14641 0.10652 V22M TOT/SRF= 0.15712 0.06214 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85359 0.15712 0.00000 -0.92195 0.00000 0.00000 0.15712 -0.56078 0.00000 0.00000 -0.49242 0.00000 0.00000 0.00000 1.41437 0.00000 0.00000 1.41437 MAIN DIRECTIONS OF THE EFG 1.0000 0.4350 0.0000 -0.4350 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.5 :ETA003: ASYMM. ETA = 0.30369 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71688E+00 :EFG004: EFG = -1.49529 *10**21 V / m**2 V20 TOT/SRF= 0.51342 0.15831 V22 TOT/SRF= 0.59583 0.29854 V22M TOT/SRF= -0.35995 0.05891 V21 TOT/SRF= 0.90204 0.55351 V21M TOT/SRF= 0.75064 -0.02916 0.29941 -0.35995 0.90204 1.41727 0.00000 0.00000 -0.35995 -0.89226 0.75064 0.00000 0.07801 0.00000 0.90204 0.75064 0.59285 0.00000 0.00000 -1.49529 MAIN DIRECTIONS OF THE EFG 0.7394 1.0000 0.4870 0.2098 -0.8113 1.0000 1.0000 -0.5692 -0.5698 :ANG004: ANGLE WITH OLD X-AXIS = 56.4 :ETA004: ASYMM. ETA = 0.89565 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.650351726 -3.498666913 10.059290319 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.387532950 -40.024936681 -30.608951639 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.507182436 -16.993647845 -26.343342138 32.987087037 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733207E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733207E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087981E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087981E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9160035E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9160035E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8140081E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8140081E-03 :DEN : DENSITY INTEGRAL = -29861.91845507 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92177 -0.92177 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31479 -0.31479 :VZERO:v0,v0c,v0x -1.81607 -0.92177 -0.89431 v5,v5c,v5x -1.81607 -0.92177 -0.89431 :VZERY:v0,v0c,v0x -1.23969 -0.31479 -0.92490 v5,v5c,v5x -1.23969 -0.31479 -0.92490 :VZERX:v0,v0c,v0x -1.85390 -0.95666 -0.89723 v5,v5c,v5x -1.85390 -0.95666 -0.89723 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5258 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 180 LOCAL ORBITAL :E1_0001: E( 1)= -1.7881 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 179 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6845 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 190 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3677 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 188 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6017 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 192 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6034 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 196 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4702001 -3.4698784 -3.4695818 -3.4692769 -1.7499983 :EIG00006: -1.7496682 -1.7452123 -1.7449057 -1.7348920 -1.7346724 :EIG00011: -1.7320031 -1.7301604 -1.7173032 -1.7148226 -1.7145184 :EIG00016: -1.7119452 -1.6525843 -1.6464151 -1.6449073 -1.6418575 :EIG00021: -0.7232452 -0.6789083 -0.6739429 -0.6598356 -0.6569308 :EIG00026: -0.6526993 -0.6378081 -0.6346747 -0.6219057 -0.6178918 :EIG00031: -0.6050510 -0.6032139 -0.4586016 -0.4569140 -0.4539344 :EIG00036: -0.4506125 -0.4391575 -0.4321381 -0.4300952 -0.4276590 :EIG00041: -0.4251466 -0.3979035 -0.3786749 -0.3765599 0.2628664 :EIG00046: 0.2636332 0.2749843 0.2883830 0.3220532 0.3242303 :EIG00051: 0.3265328 0.3512991 0.3530056 0.3567128 0.3612311 :EIG00056: 0.3640203 0.3748762 0.3795306 0.3854822 0.3903422 :EIG00061: 0.3952669 0.3982107 0.4059171 0.4258037 0.4463045 :EIG00066: 0.4507342 0.4537257 0.4666847 0.4717372 0.4741827 :EIG00071: 0.4911796 0.5031338 0.5074974 0.5100362 0.5155155 :EIG00076: 0.5198930 0.5318685 0.5421414 0.5468851 0.5503910 :EIG00081: 0.7719741 0.7752370 0.7807078 0.7973581 0.8554568 :EIG00086: 0.8655304 0.8794453 0.8838223 0.8910076 0.8921722 :EIG00091: 0.8953048 0.8959525 0.9012986 0.9025806 0.9047895 :EIG00096: 0.9106526 0.9124857 0.9152240 0.9175701 0.9203551 :EIG00101: 0.9205851 0.9226306 0.9237989 0.9256695 0.9261470 :EIG00106: 0.9294597 0.9318448 0.9320213 0.9336528 0.9349766 :EIG00111: 0.9354571 0.9367122 0.9379946 0.9408847 0.9416875 :EIG00116: 0.9426718 0.9442462 0.9465381 0.9488298 0.9562752 :EIG00121: 0.9574477 0.9705974 0.9785871 0.9802239 0.9875301 :EIG00126: 0.9973160 0.9981304 1.0031453 1.0154982 1.0241072 :EIG00131: 1.0615811 1.0708093 1.0829814 1.0844616 1.0888185 :EIG00136: 1.0959230 1.1121161 1.1207971 1.1396879 1.1682771 :EIG00141: 1.1741447 1.1853937 1.1871046 1.1897019 1.1984580 :EIG00146: 1.2024510 1.2134303 1.2178134 1.2202911 1.3605655 :EIG00151: 1.4330287 1.4346225 1.4929292 1.5251546 1.5647858 :EIG00156: 1.6579696 1.6631010 1.6922701 1.6976899 1.6988379 :EIG00161: 1.7074815 1.7125546 1.7271891 1.7558611 1.7775711 :EIG00166: 1.7824268 1.7872735 1.7910346 1.8018320 1.8268737 :EIG00171: 1.8410999 1.8625647 1.8735980 1.8864816 1.9159808 :EIG00176: 1.9336667 1.9500853 1.9567186 1.9665394 1.9915853 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.545365 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4830 0.0375 1.9805 1.9820 1.9830 0.2433 0.2726 0.4960 0.2879 0.1832 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4386 5.7787 -1.7150 0.0502 -0.5983 0.0056 -0.5888 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: 0.0852 0.3582 0.1667 0.3698 1.4328 0.6207 0.0319 0.3991 QXX QXY QYY QZZ UP TO R :VZZ001: -1.67361 1.98532 -1.34450 3.01811 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691714 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1682 1.7425 1.7390 1.7390 0.0639 0.0804 0.0677 0.0757 0.0804 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6388 4.9429 -0.4497 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4496 0.2776 0.4549 0.3540 0.4338 0.1634 0.4652 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48731 -9.61971 1.68428 1.80303 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732767 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0050 0.0172 0.0041 1.3394 1.3298 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6910 -0.6233 0.0427 -0.8101 0.0065 -1.2708 0.0018 -1.5264 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: 0.0141 0.3967 3.9623 0.4084 0.0107 0.6081 0.0023 0.5797 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55893 0.08605 -0.02451 0.58344 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729493 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0041 0.0158 0.0039 1.3360 1.3362 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6254 0.0398 -0.8226 0.0061 -1.2967 0.0017 -1.5555 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: 0.0142 0.3928 3.9643 0.4094 0.0097 0.5925 0.0021 0.5608 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06771 -0.42960 -0.45747 0.38976 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.086381 :SUM : SUM OF EIGENVALUES = -75.059241320 :XSUM : SUM OF EIGENVALUES = -107.156436358 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.23951689059 Phidc= 5.38481562076 Eimp-TrlogGimp= 2.31940934359 Tr(Sigma*G)/2-Phidc= -4.14529873017 = 8.73614121626 sum_i Sigma_oo(i)*n(i)/2= 4.40647788131 *n/2= 4.70425096865 :EORB -1.21869545526 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638828158 Ry :2S 001: 2S -38.327800969 Ry :2PP001: 2P* -31.796160155 Ry :2P 001: 2P -31.372090364 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.371351669 1.136663544 -11.314399443 0.000000000 :1S 002: 1S -2844.608988236 Ry :2S 002: 2S -451.593821443 Ry :2PP002: 2P* -425.808082408 Ry :2P 002: 2P -395.442751251 Ry :3S 002: 3S -95.598126560 Ry :3PP002: 3P* -84.732190128 Ry :3P 002: 3P -78.813675007 Ry :3DD002: 3D* -59.791970148 Ry :3D 002: 3D -58.525799999 Ry :4S 002: 4S -18.303273417 Ry :4PP002: 4P* -14.306429267 Ry :4P 002: 4P -13.048618010 Ry :4DD002: 4D* -6.500100141 Ry :4D 002: 4D -6.281963478 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.607394493 11.479893358 24.003447464 0.000000000 :1S 003: 1S -36.453168530 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.657859040 5.814312485 7.662376351 -15.987415768 :1S 004: 1S -36.456188933 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838149 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.608495 0.000000 8473.913416 8571.521911 :RTO002: 2 491.071361 0.000000 537553.490428 538044.561788 :RTO003: 3 14.975348 0.000000 304.060019 319.035367 :RTO004: 4 14.968987 0.000000 304.061422 319.030409 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3706317 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5453648 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6900955 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327667 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294932 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.07949 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3085116 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5412149 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901339 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326464 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294384 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0036126 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000894 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001197 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000581 :DIS : CHARGE DISTANCE ( 0.0036126 for atom 1 spin 1) 0.0007876 :BIG check (qbig,qrms,qtot) 0.120D-02 0.114D-02 0.788D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.127648558376423E-008 20 :PLANE: INTERSTITIAL TOTAL 55.61365 DISTAN 0.525D-02 % :CHARG: CLM CHARGE TOTAL 1.27515 DISTAN 0.282D-01 % :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.231D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 234 :INFO : Bounds 0.856D-01 0.200D+00 0.108D+02 0.856D-01 :DIRM : MEMORY 8/8 RESCALE 2.306 RED 0.983 PRED 0.009 NEXT 0.009 :INFO : DMIXM and Projections 0.856D-01 0.930D-02 :DIRP : |BROYD|= 0.399D-04 |PRATT|= 0.118D-02 ANGLE= 75.5 DEGREES :DIRB : |BROYD|= 0.173D-03 |PRATT|= 0.274D-02 ANGLE= 81.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3084419 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5412153 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901493 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326478 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294386 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.72397113 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 2.675 -2.362 -1.255 0.000 partial forces :FOR003: 3.ATOM 29.299 -28.545 -6.606 0.000 partial forces :FOR004: 4.ATOM 27.621 -11.179 -18.681 17.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.255 0.000 -2.362 partial forces :FCA003: 3.ATOM -6.606 0.000 -28.545 partial forces :FCA004: 4.ATOM -11.179 -18.681 17.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.255109124 0.000000000 -2.362003369 partial forces :FGL003: 3.ATOM -6.605504175 0.000000000 -28.545043323 partial forces :FGL004: 4.ATOM -11.179335360 -18.680965787 16.999671269 partial forces ------- LaTiO3.scf0 -------- --------- :ITE257:257. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23795E+00 :EFG001: EFG = -3.48583 *10**21 V / m**2 V20 TOT/SRF= 2.61614 0.06290 V22 TOT/SRF= -0.16456 -0.01005 V22M TOT/SRF= 1.96410 0.02603 V21 TOT/SRF= -0.03424 0.00375 V21M TOT/SRF= -0.28750 -0.01258 -1.67499 1.96410 -0.03424 -3.48583 0.00000 0.00000 1.96410 -1.34586 -0.28750 0.00000 0.43926 0.00000 -0.03424 -0.28750 3.02086 0.00000 0.00000 3.04657 MAIN DIRECTIONS OF THE EFG 1.0000 0.9270 -0.0424 -0.9226 1.0000 -0.0844 -0.0355 0.1237 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.9 :ETA001: ASYMM. ETA = 0.74797 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25896E+00 :EFG002: EFG = -10.88023 *10**21 V / m**2 V20 TOT/SRF= 1.56336 0.00577 V22 TOT/SRF= -2.58801 -0.00712 V22M TOT/SRF= -9.63614 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49061 -9.63614 0.00000 -10.88023 0.00000 0.00000 -9.63614 1.68540 0.00000 0.00000 9.07501 0.00000 0.00000 0.00000 1.80522 0.00000 0.00000 1.80522 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7669 0.0000 0.7669 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66817 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71732E+00 :EFG003: EFG = 1.41436 *10**21 V / m**2 V20 TOT/SRF= 1.22487 0.64271 V22 TOT/SRF= -0.14647 0.10652 V22M TOT/SRF= 0.15711 0.06214 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85365 0.15711 0.00000 -0.92197 0.00000 0.00000 0.15711 -0.56071 0.00000 0.00000 -0.49239 0.00000 0.00000 0.00000 1.41436 0.00000 0.00000 1.41436 MAIN DIRECTIONS OF THE EFG 1.0000 0.4349 0.0000 -0.4349 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.5 :ETA003: ASYMM. ETA = 0.30373 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71688E+00 :EFG004: EFG = -1.49537 *10**21 V / m**2 V20 TOT/SRF= 0.51339 0.15831 V22 TOT/SRF= 0.59586 0.29854 V22M TOT/SRF= -0.36001 0.05891 V21 TOT/SRF= 0.90214 0.55352 V21M TOT/SRF= 0.75064 -0.02916 0.29945 -0.36001 0.90214 1.41735 0.00000 0.00000 -0.36001 -0.89227 0.75064 0.00000 0.07803 0.00000 0.90214 0.75064 0.59282 0.00000 0.00000 -1.49537 MAIN DIRECTIONS OF THE EFG 0.7395 1.0000 0.4870 0.2097 -0.8114 1.0000 1.0000 -0.5693 -0.5699 :ANG004: ANGLE WITH OLD X-AXIS = 56.4 :ETA004: ASYMM. ETA = 0.89564 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.645709139 -3.510150932 10.050371312 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.395461398 -40.034279246 -30.609786258 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.514010470 -16.999320131 -26.349971769 32.988289618 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733215E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733215E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087974E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087974E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9159931E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9159931E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8140004E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8140004E-03 :DEN : DENSITY INTEGRAL = -29861.92005650 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92177 -0.92177 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31479 -0.31479 :VZERO:v0,v0c,v0x -1.81607 -0.92177 -0.89430 v5,v5c,v5x -1.81607 -0.92177 -0.89430 :VZERY:v0,v0c,v0x -1.23969 -0.31479 -0.92490 v5,v5c,v5x -1.23969 -0.31479 -0.92490 :VZERX:v0,v0c,v0x -1.85390 -0.95666 -0.89723 v5,v5c,v5x -1.85390 -0.95666 -0.89723 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5258 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= -1.7881 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 181 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6845 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 182 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3677 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 190 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6017 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 192 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6034 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 195 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4702014 -3.4698797 -3.4695831 -3.4692782 -1.7499993 :EIG00006: -1.7496693 -1.7452134 -1.7449068 -1.7348927 -1.7346734 :EIG00011: -1.7320036 -1.7301611 -1.7173057 -1.7148246 -1.7145211 :EIG00016: -1.7119477 -1.6525786 -1.6464096 -1.6449016 -1.6418517 :EIG00021: -0.7232460 -0.6789093 -0.6739434 -0.6598360 -0.6569310 :EIG00026: -0.6526998 -0.6378093 -0.6346761 -0.6219069 -0.6178925 :EIG00031: -0.6050528 -0.6032150 -0.4585979 -0.4569100 -0.4539302 :EIG00036: -0.4506081 -0.4391529 -0.4321340 -0.4300912 -0.4276548 :EIG00041: -0.4251427 -0.3979003 -0.3786716 -0.3765566 0.2628647 :EIG00046: 0.2636319 0.2749822 0.2883815 0.3220511 0.3242283 :EIG00051: 0.3265307 0.3512981 0.3530045 0.3567116 0.3612298 :EIG00056: 0.3640195 0.3748755 0.3795292 0.3854809 0.3903411 :EIG00061: 0.3952657 0.3982094 0.4059159 0.4258032 0.4463037 :EIG00066: 0.4507329 0.4537249 0.4666837 0.4717370 0.4741814 :EIG00071: 0.4911789 0.5031329 0.5074966 0.5100347 0.5155137 :EIG00076: 0.5198915 0.5318674 0.5421401 0.5468836 0.5503895 :EIG00081: 0.7719728 0.7752358 0.7807070 0.7973573 0.8554566 :EIG00086: 0.8655308 0.8794462 0.8838227 0.8910117 0.8921741 :EIG00091: 0.8953079 0.8959560 0.9013033 0.9025837 0.9047956 :EIG00096: 0.9106582 0.9124909 0.9152302 0.9175767 0.9203612 :EIG00101: 0.9205916 0.9226369 0.9238049 0.9256736 0.9261534 :EIG00106: 0.9294658 0.9318510 0.9320274 0.9336578 0.9349831 :EIG00111: 0.9354633 0.9367174 0.9380011 0.9408903 0.9416931 :EIG00116: 0.9426776 0.9442525 0.9465437 0.9488324 0.9562770 :EIG00121: 0.9574515 0.9706000 0.9785873 0.9802242 0.9875294 :EIG00126: 0.9973168 0.9981323 1.0031462 1.0154981 1.0241094 :EIG00131: 1.0615820 1.0708113 1.0829838 1.0844603 1.0888200 :EIG00136: 1.0959245 1.1121172 1.1207982 1.1396898 1.1682799 :EIG00141: 1.1741477 1.1853930 1.1871064 1.1897013 1.1984584 :EIG00146: 1.2024509 1.2134325 1.2178156 1.2202937 1.3605658 :EIG00151: 1.4330293 1.4346230 1.4929299 1.5251550 1.5647862 :EIG00156: 1.6579703 1.6631015 1.6922701 1.6976896 1.6988378 :EIG00161: 1.7074814 1.7125545 1.7271896 1.7558607 1.7775702 :EIG00166: 1.7824269 1.7872731 1.7910343 1.8018313 1.8268737 :EIG00171: 1.8410997 1.8625650 1.8735984 1.8864823 1.9159805 :EIG00176: 1.9336665 1.9500846 1.9567182 1.9665388 1.9915850 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.545398 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4830 0.0375 1.9805 1.9820 1.9830 0.2433 0.2726 0.4960 0.2879 0.1832 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4386 5.7788 -1.7150 0.0502 -0.5983 0.0056 -0.5888 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: 0.0852 0.3582 0.1667 0.3698 1.4328 0.6207 0.0319 0.3991 QXX QXY QYY QZZ UP TO R :VZZ001: -1.67357 1.98542 -1.34459 3.01817 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691776 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1682 1.7425 1.7391 1.7390 0.0639 0.0804 0.0677 0.0757 0.0804 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6388 4.9429 -0.4497 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4496 0.2776 0.4549 0.3540 0.4338 0.1634 0.4652 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48731 -9.61966 1.68425 1.80305 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732771 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0050 0.0172 0.0041 1.3394 1.3298 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6910 -0.6233 0.0427 -0.8101 0.0065 -1.2708 0.0018 -1.5264 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: 0.0141 0.3967 3.9623 0.4084 0.0107 0.6081 0.0023 0.5797 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55895 0.08605 -0.02457 0.58352 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729506 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0041 0.0158 0.0039 1.3360 1.3362 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6254 0.0398 -0.8226 0.0061 -1.2967 0.0017 -1.5555 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: 0.0142 0.3928 3.9643 0.4094 0.0097 0.5925 0.0021 0.5608 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06774 -0.42959 -0.45752 0.38978 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.086396 :SUM : SUM OF EIGENVALUES = -75.059251158 :XSUM : SUM OF EIGENVALUES = -107.156553555 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.23951689059 Phidc= 5.38481562076 Eimp-TrlogGimp= 2.31940934359 Tr(Sigma*G)/2-Phidc= -4.14529873017 = 8.73614121626 sum_i Sigma_oo(i)*n(i)/2= 4.40647788131 *n/2= 4.70425096865 :EORB -1.21869545526 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638820963 Ry :2S 001: 2S -38.327799607 Ry :2PP001: 2P* -31.796158141 Ry :2P 001: 2P -31.372088391 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.362551151 1.147677907 -11.304441785 0.000000000 :1S 002: 1S -2844.608978256 Ry :2S 002: 2S -451.593812410 Ry :2PP002: 2P* -425.808073225 Ry :2P 002: 2P -395.442742124 Ry :3S 002: 3S -95.598118285 Ry :3PP002: 3P* -84.732181812 Ry :3P 002: 3P -78.813666727 Ry :3DD002: 3D* -59.791961799 Ry :3D 002: 3D -58.525791662 Ry :4S 002: 4S -18.303265518 Ry :4PP002: 4P* -14.306421353 Ry :4P 002: 4P -13.048610086 Ry :4DD002: 4D* -6.500092244 Ry :4D 002: 4D -6.281955583 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.606331321 11.482782520 24.000886900 0.000000000 :1S 003: 1S -36.453167804 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.660278854 5.815734913 7.664469747 -15.988719081 :1S 004: 1S -36.456191238 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838149 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.608436 0.000000 8473.913352 8571.521789 :RTO002: 2 491.077271 0.000000 537553.490274 538044.567545 :RTO003: 3 14.975370 0.000000 304.060018 319.035388 :RTO004: 4 14.969067 0.000000 304.061426 319.030493 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3706287 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5453982 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901572 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327707 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7295059 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.07998 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3084419 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5412153 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901493 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326478 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294386 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0036400 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000878 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001213 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000652 :DIS : CHARGE DISTANCE ( 0.0036400 for atom 1 spin 1) 0.0007959 :BIG check (qbig,qrms,qtot) 0.121D-02 0.115D-02 0.796D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.233523460076075E-008 20 :PLANE: INTERSTITIAL TOTAL 55.61365 DISTAN 0.537D-02 % :CHARG: CLM CHARGE TOTAL 1.27515 DISTAN 0.284D-01 % :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.226D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 235 :INFO : Bounds 0.847D-01 0.200D+00 0.131D+02 0.847D-01 :DIRM : MEMORY 8/8 RESCALE 2.259 RED 1.011 PRED 0.009 NEXT 0.008 :INFO : DMIXM and Projections 0.847D-01 0.761D-02 :DIRP : |BROYD|= 0.894D-04 |PRATT|= 0.117D-02 ANGLE= 162.0 DEGREES :DIRB : |BROYD|= 0.153D-03 |PRATT|= 0.273D-02 ANGLE= 126.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3085689 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5412052 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901388 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326450 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294344 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.72395773 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 2.675 -2.362 -1.254 0.000 partial forces :FOR003: 3.ATOM 29.306 -28.551 -6.609 0.000 partial forces :FOR004: 4.ATOM 27.626 -11.184 -18.686 17.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.254 0.000 -2.362 partial forces :FCA003: 3.ATOM -6.609 0.000 -28.551 partial forces :FCA004: 4.ATOM -11.184 -18.686 17.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.254070473 0.000000000 -2.362473025 partial forces :FGL003: 3.ATOM -6.608899358 0.000000000 -28.551496726 partial forces :FGL004: 4.ATOM -11.183585218 -18.685502022 16.999570537 partial forces ------- LaTiO3.scf0 -------- --------- :ITE258:258. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23795E+00 :EFG001: EFG = -3.48622 *10**21 V / m**2 V20 TOT/SRF= 2.61629 0.06290 V22 TOT/SRF= -0.16446 -0.01005 V22M TOT/SRF= 1.96440 0.02603 V21 TOT/SRF= -0.03413 0.00376 V21M TOT/SRF= -0.28768 -0.01258 -1.67498 1.96440 -0.03413 -3.48622 0.00000 0.00000 1.96440 -1.34605 -0.28768 0.00000 0.43945 0.00000 -0.03413 -0.28768 3.02104 0.00000 0.00000 3.04677 MAIN DIRECTIONS OF THE EFG 1.0000 0.9270 -0.0424 -0.9226 1.0000 -0.0844 -0.0355 0.1237 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.9 :ETA001: ASYMM. ETA = 0.74789 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25897E+00 :EFG002: EFG = -10.88019 *10**21 V / m**2 V20 TOT/SRF= 1.56336 0.00577 V22 TOT/SRF= -2.58812 -0.00712 V22M TOT/SRF= -9.63607 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49072 -9.63607 0.00000 -10.88019 0.00000 0.00000 -9.63607 1.68551 0.00000 0.00000 9.07498 0.00000 0.00000 0.00000 1.80521 0.00000 0.00000 1.80521 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7669 0.0000 0.7669 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66817 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71732E+00 :EFG003: EFG = 1.41459 *10**21 V / m**2 V20 TOT/SRF= 1.22507 0.64271 V22 TOT/SRF= -0.14624 0.10652 V22M TOT/SRF= 0.15709 0.06214 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85353 0.15709 0.00000 -0.92191 0.00000 0.00000 0.15709 -0.56106 0.00000 0.00000 -0.49267 0.00000 0.00000 0.00000 1.41459 0.00000 0.00000 1.41459 MAIN DIRECTIONS OF THE EFG 1.0000 0.4353 0.0000 -0.4353 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.5 :ETA003: ASYMM. ETA = 0.30344 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71688E+00 :EFG004: EFG = -1.49533 *10**21 V / m**2 V20 TOT/SRF= 0.51342 0.15831 V22 TOT/SRF= 0.59592 0.29854 V22M TOT/SRF= -0.35992 0.05891 V21 TOT/SRF= 0.90218 0.55352 V21M TOT/SRF= 0.75059 -0.02916 0.29950 -0.35992 0.90218 1.41742 0.00000 0.00000 -0.35992 -0.89235 0.75059 0.00000 0.07790 0.00000 0.90218 0.75059 0.59285 0.00000 0.00000 -1.49533 MAIN DIRECTIONS OF THE EFG 0.7395 1.0000 0.4870 0.2097 -0.8114 1.0000 1.0000 -0.5693 -0.5698 :ANG004: ANGLE WITH OLD X-AXIS = 56.4 :ETA004: ASYMM. ETA = 0.89580 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.621547526 -3.494685583 10.030176694 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.389672931 -40.030548644 -30.605135408 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.506975045 -16.995952627 -26.342282925 32.986459379 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733224E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733224E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087975E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087975E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9159890E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9159890E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8139980E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8139980E-03 :DEN : DENSITY INTEGRAL = -29861.91920076 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92177 -0.92177 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31479 -0.31479 :VZERO:v0,v0c,v0x -1.81608 -0.92177 -0.89431 v5,v5c,v5x -1.81608 -0.92177 -0.89431 :VZERY:v0,v0c,v0x -1.23970 -0.31479 -0.92490 v5,v5c,v5x -1.23970 -0.31479 -0.92490 :VZERX:v0,v0c,v0x -1.85390 -0.95667 -0.89724 v5,v5c,v5x -1.85390 -0.95667 -0.89724 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5258 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 180 LOCAL ORBITAL :E1_0001: E( 1)= -1.7881 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 180 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6845 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 185 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3677 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 193 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6017 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 195 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6034 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 192 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4702047 -3.4698829 -3.4695863 -3.4692815 -1.7500026 :EIG00006: -1.7496726 -1.7452167 -1.7449101 -1.7348960 -1.7346764 :EIG00011: -1.7320069 -1.7301644 -1.7173077 -1.7148268 -1.7145231 :EIG00016: -1.7119497 -1.6525792 -1.6464102 -1.6449021 -1.6418523 :EIG00021: -0.7232455 -0.6789086 -0.6739425 -0.6598353 -0.6569300 :EIG00026: -0.6526990 -0.6378090 -0.6346755 -0.6219065 -0.6178914 :EIG00031: -0.6050524 -0.6032140 -0.4585978 -0.4569098 -0.4539300 :EIG00036: -0.4506080 -0.4391529 -0.4321338 -0.4300911 -0.4276546 :EIG00041: -0.4251426 -0.3979003 -0.3786716 -0.3765566 0.2628654 :EIG00046: 0.2636327 0.2749824 0.2883825 0.3220508 0.3242285 :EIG00051: 0.3265305 0.3512989 0.3530053 0.3567121 0.3612304 :EIG00056: 0.3640202 0.3748765 0.3795298 0.3854817 0.3903419 :EIG00061: 0.3952667 0.3982101 0.4059166 0.4258045 0.4463050 :EIG00066: 0.4507340 0.4537259 0.4666848 0.4717382 0.4741823 :EIG00071: 0.4911801 0.5031339 0.5074977 0.5100351 0.5155139 :EIG00076: 0.5198918 0.5318679 0.5421406 0.5468844 0.5503901 :EIG00081: 0.7719721 0.7752349 0.7807055 0.7973557 0.8554554 :EIG00086: 0.8655294 0.8794458 0.8838212 0.8910112 0.8921727 :EIG00091: 0.8953064 0.8959545 0.9013023 0.9025825 0.9047944 :EIG00096: 0.9106571 0.9124895 0.9152289 0.9175752 0.9203600 :EIG00101: 0.9205902 0.9226355 0.9238035 0.9256721 0.9261518 :EIG00106: 0.9294643 0.9318495 0.9320261 0.9336562 0.9349815 :EIG00111: 0.9354617 0.9367157 0.9379996 0.9408890 0.9416918 :EIG00116: 0.9426761 0.9442509 0.9465422 0.9488309 0.9562757 :EIG00121: 0.9574509 0.9705991 0.9785860 0.9802231 0.9875280 :EIG00126: 0.9973163 0.9981322 1.0031461 1.0154971 1.0241102 :EIG00131: 1.0615831 1.0708121 1.0829847 1.0844590 1.0888203 :EIG00136: 1.0959249 1.1121173 1.1207982 1.1396899 1.1682806 :EIG00141: 1.1741486 1.1853912 1.1871067 1.1896992 1.1984578 :EIG00146: 1.2024502 1.2134329 1.2178160 1.2202943 1.3605668 :EIG00151: 1.4330306 1.4346242 1.4929309 1.5251561 1.5647874 :EIG00156: 1.6579716 1.6631025 1.6922712 1.6976907 1.6988389 :EIG00161: 1.7074826 1.7125557 1.7271910 1.7558616 1.7775708 :EIG00166: 1.7824281 1.7872739 1.7910354 1.8018320 1.8268745 :EIG00171: 1.8411004 1.8625660 1.8735993 1.8864830 1.9159817 :EIG00176: 1.9336678 1.9500860 1.9567196 1.9665405 1.9915861 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.545464 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4830 0.0375 1.9805 1.9821 1.9830 0.2433 0.2726 0.4960 0.2879 0.1832 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4386 5.7788 -1.7150 0.0502 -0.5983 0.0056 -0.5888 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: 0.0852 0.3582 0.1667 0.3698 1.4328 0.6207 0.0319 0.3991 QXX QXY QYY QZZ UP TO R :VZZ001: -1.67358 1.98540 -1.34460 3.01818 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691785 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1682 1.7425 1.7391 1.7390 0.0639 0.0804 0.0677 0.0757 0.0804 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6388 4.9430 -0.4497 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4496 0.2776 0.4549 0.3540 0.4338 0.1634 0.4652 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48731 -9.61967 1.68422 1.80309 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732765 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0050 0.0172 0.0041 1.3394 1.3298 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6910 -0.6233 0.0427 -0.8101 0.0065 -1.2708 0.0018 -1.5264 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: 0.0141 0.3967 3.9623 0.4084 0.0107 0.6081 0.0023 0.5797 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55898 0.08605 -0.02460 0.58358 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729507 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0041 0.0158 0.0039 1.3360 1.3362 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6254 0.0398 -0.8226 0.0061 -1.2967 0.0017 -1.5555 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: 0.0142 0.3928 3.9643 0.4094 0.0097 0.5925 0.0021 0.5608 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06776 -0.42959 -0.45755 0.38979 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.086413 :SUM : SUM OF EIGENVALUES = -75.059267839 :XSUM : SUM OF EIGENVALUES = -107.156537194 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.23951689059 Phidc= 5.38481562076 Eimp-TrlogGimp= 2.31940934359 Tr(Sigma*G)/2-Phidc= -4.14529873017 = 8.73614121626 sum_i Sigma_oo(i)*n(i)/2= 4.40647788131 *n/2= 4.70425096865 :EORB -1.21869545526 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638824615 Ry :2S 001: 2S -38.327804244 Ry :2PP001: 2P* -31.796162685 Ry :2P 001: 2P -31.372092941 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.346012589 1.130713828 -11.289530013 0.000000000 :1S 002: 1S -2844.608983365 Ry :2S 002: 2S -451.593816786 Ry :2PP002: 2P* -425.808077730 Ry :2P 002: 2P -395.442746581 Ry :3S 002: 3S -95.598121754 Ry :3PP002: 3P* -84.732185329 Ry :3P 002: 3P -78.813670196 Ry :3DD002: 3D* -59.791965380 Ry :3D 002: 3D -58.525795226 Ry :4S 002: 4S -18.303268082 Ry :4PP002: 4P* -14.306423899 Ry :4P 002: 4P -13.048612599 Ry :4DD002: 4D* -6.500094670 Ry :4D 002: 4D -6.281957995 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.606899402 11.482672107 24.001569472 0.000000000 :1S 003: 1S -36.453169127 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.660127375 5.815854483 7.663780213 -15.988829323 :1S 004: 1S -36.456193169 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838149 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.608383 0.000000 8473.913342 8571.521724 :RTO002: 2 491.078531 0.000000 537553.490513 538044.569044 :RTO003: 3 14.975322 0.000000 304.060021 319.035343 :RTO004: 4 14.969067 0.000000 304.061426 319.030493 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3705918 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5454640 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901668 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327652 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7295068 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.08023 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3085689 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5412052 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901388 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326450 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294344 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0037102 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000935 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001205 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000724 :DIS : CHARGE DISTANCE ( 0.0037102 for atom 1 spin 1) 0.0008138 :BIG check (qbig,qrms,qtot) 0.124D-02 0.117D-02 0.814D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.316930250625005E-008 20 :PLANE: INTERSTITIAL TOTAL 55.61391 DISTAN 0.547D-02 % :CHARG: CLM CHARGE TOTAL 1.27515 DISTAN 0.290D-01 % :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.218D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 236 :INFO : Bounds 0.831D-01 0.200D+00 0.720D+00 0.831D-01 :DIRM : MEMORY 8/8 RESCALE 2.185 RED 1.019 PRED 0.008 NEXT 0.139 :INFO : DMIXM and Projections 0.831D-01 0.139D+00 :DIRP : |BROYD|= 0.309D-02 |PRATT|= 0.113D-02 ANGLE= 41.4 DEGREES :DIRB : |BROYD|= 0.104D-01 |PRATT|= 0.272D-02 ANGLE= 82.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3084443 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5415334 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6894846 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326731 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7295989 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.72395086 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 2.678 -2.364 -1.259 0.000 partial forces :FOR003: 3.ATOM 29.302 -28.548 -6.604 0.000 partial forces :FOR004: 4.ATOM 27.619 -11.180 -18.679 16.998 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.259 0.000 -2.364 partial forces :FCA003: 3.ATOM -6.604 0.000 -28.548 partial forces :FCA004: 4.ATOM -11.180 -18.679 16.998 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.259353319 0.000000000 -2.363971755 partial forces :FGL003: 3.ATOM -6.603565936 0.000000000 -28.547876537 partial forces :FGL004: 4.ATOM -11.180098144 -18.678502712 16.997630056 partial forces ------- LaTiO3.scf0 -------- --------- :ITE259:259. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23819E+00 :EFG001: EFG = -3.50265 *10**21 V / m**2 V20 TOT/SRF= 2.62369 0.06287 V22 TOT/SRF= -0.16181 -0.01008 V22M TOT/SRF= 1.97645 0.02612 V21 TOT/SRF= -0.02886 0.00386 V21M TOT/SRF= -0.29212 -0.01258 -1.67660 1.97645 -0.02886 -3.50265 0.00000 0.00000 1.97645 -1.35298 -0.29212 0.00000 0.44707 0.00000 -0.02886 -0.29212 3.02958 0.00000 0.00000 3.05558 MAIN DIRECTIONS OF THE EFG 1.0000 0.9290 -0.0416 -0.9244 1.0000 -0.0849 -0.0369 0.1235 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.9 :ETA001: ASYMM. ETA = 0.74473 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25876E+00 :EFG002: EFG = -10.87768 *10**21 V / m**2 V20 TOT/SRF= 1.55828 0.00571 V22 TOT/SRF= -2.59508 -0.00709 V22M TOT/SRF= -9.63463 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49476 -9.63463 0.00000 -10.87768 0.00000 0.00000 -9.63463 1.69541 0.00000 0.00000 9.07833 0.00000 0.00000 0.00000 1.79935 0.00000 0.00000 1.79935 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7663 0.0000 0.7663 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66917 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71730E+00 :EFG003: EFG = 1.40733 *10**21 V / m**2 V20 TOT/SRF= 1.21878 0.64226 V22 TOT/SRF= -0.15102 0.10650 V22M TOT/SRF= 0.15864 0.06217 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85469 0.15864 0.00000 -0.92270 0.00000 0.00000 0.15864 -0.55264 0.00000 0.00000 -0.48463 0.00000 0.00000 0.00000 1.40733 0.00000 0.00000 1.40733 MAIN DIRECTIONS OF THE EFG 1.0000 0.4287 0.0000 -0.4287 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.2 :ETA003: ASYMM. ETA = 0.31128 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71696E+00 :EFG004: EFG = -1.49204 *10**21 V / m**2 V20 TOT/SRF= 0.51397 0.15813 V22 TOT/SRF= 0.59158 0.29837 V22M TOT/SRF= -0.35985 0.05885 V21 TOT/SRF= 0.89512 0.55322 V21M TOT/SRF= 0.75232 -0.02915 0.29484 -0.35985 0.89512 1.41026 0.00000 0.00000 -0.35985 -0.88832 0.75232 0.00000 0.08177 0.00000 0.89512 0.75232 0.59348 0.00000 0.00000 -1.49204 MAIN DIRECTIONS OF THE EFG 0.7340 1.0000 0.4867 0.2124 -0.8072 1.0000 1.0000 -0.5625 -0.5697 :ANG004: ANGLE WITH OLD X-AXIS = 56.6 :ETA004: ASYMM. ETA = 0.89039 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 11.936400750 -3.352540527 11.455921389 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.130619933 -39.579864449 -30.765457660 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.382220917 -16.779080400 -26.254862896 32.995311949 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1732351E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1732351E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5088602E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5088602E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9166716E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9166716E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8146281E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8146281E-03 :DEN : DENSITY INTEGRAL = -29861.84522014 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92180 -0.92180 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31461 -0.31461 :VZERO:v0,v0c,v0x -1.81611 -0.92180 -0.89432 v5,v5c,v5x -1.81611 -0.92180 -0.89432 :VZERY:v0,v0c,v0x -1.23950 -0.31461 -0.92489 v5,v5c,v5x -1.23950 -0.31461 -0.92489 :VZERX:v0,v0c,v0x -1.85392 -0.95667 -0.89726 v5,v5c,v5x -1.85392 -0.95667 -0.89726 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5256 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 184 LOCAL ORBITAL :E1_0001: E( 1)= -1.7879 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 175 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6849 E(BOTTOM)= -2.237 E(TOP)= -1.133 4 5 183 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3681 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 192 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 101 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6017 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 191 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6032 E(BOTTOM)= -1.532 E(TOP)= 0.326 1 2 192 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4700063 -3.4696845 -3.4693880 -3.4690832 -1.7498123 :EIG00006: -1.7494812 -1.7450260 -1.7447193 -1.7347274 -1.7345043 :EIG00011: -1.7318435 -1.7299944 -1.7170923 -1.7146301 -1.7142990 :EIG00016: -1.7117335 -1.6529379 -1.6467564 -1.6452657 -1.6422171 :EIG00021: -0.7231962 -0.6788527 -0.6739324 -0.6598298 -0.6569536 :EIG00026: -0.6526872 -0.6377176 -0.6345890 -0.6218232 -0.6178819 :EIG00031: -0.6049241 -0.6031715 -0.4588427 -0.4571840 -0.4542177 :EIG00036: -0.4509048 -0.4394586 -0.4324103 -0.4303649 -0.4279386 :EIG00041: -0.4254059 -0.3981084 -0.3788845 -0.3767696 0.2629655 :EIG00046: 0.2637072 0.2751263 0.2884391 0.3222198 0.3243517 :EIG00051: 0.3266909 0.3513506 0.3530615 0.3567907 0.3613075 :EIG00056: 0.3640556 0.3748896 0.3796078 0.3855520 0.3903962 :EIG00061: 0.3953134 0.3982829 0.4059834 0.4257912 0.4463130 :EIG00066: 0.4507806 0.4537485 0.4667205 0.4717090 0.4742454 :EIG00071: 0.4911911 0.5031667 0.5075230 0.5101416 0.5156505 :EIG00076: 0.5200009 0.5319408 0.5422250 0.5469616 0.5504828 :EIG00081: 0.7720747 0.7753415 0.7808164 0.7974714 0.8555080 :EIG00086: 0.8655547 0.8793962 0.8838394 0.8907545 0.8920939 :EIG00091: 0.8951459 0.8957756 0.9010237 0.9024222 0.9044303 :EIG00096: 0.9103255 0.9121945 0.9148659 0.9171915 0.9200009 :EIG00101: 0.9202059 0.9222670 0.9234516 0.9254459 0.9257869 :EIG00106: 0.9291100 0.9314890 0.9316689 0.9333841 0.9346045 :EIG00111: 0.9351085 0.9364274 0.9376234 0.9405627 0.9413682 :EIG00116: 0.9423410 0.9438901 0.9462202 0.9487087 0.9562028 :EIG00121: 0.9572222 0.9704562 0.9786139 0.9802525 0.9876172 :EIG00126: 0.9972732 0.9980143 1.0030917 1.0155309 1.0239323 :EIG00131: 1.0614833 1.0706530 1.0827908 1.0845751 1.0887027 :EIG00136: 1.0958137 1.1120441 1.1207218 1.1395609 1.1680690 :EIG00141: 1.1739140 1.1855126 1.1869846 1.1898311 1.1984478 :EIG00146: 1.2024808 1.2132738 1.2176642 1.2201042 1.3605119 :EIG00151: 1.4329469 1.4345485 1.4928538 1.5250923 1.5647171 :EIG00156: 1.6578779 1.6630447 1.6922406 1.6976762 1.6988069 :EIG00161: 1.7074509 1.7125245 1.7271126 1.7558644 1.7776142 :EIG00166: 1.7823811 1.7872773 1.7910221 1.8018505 1.8268443 :EIG00171: 1.8410908 1.8625124 1.8735388 1.8864109 1.9159568 :EIG00176: 1.9336325 1.9500863 1.9566975 1.9665221 1.9915709 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.544771 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4824 0.0375 1.9805 1.9820 1.9830 0.2432 0.2725 0.4958 0.2878 0.1831 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4384 5.7787 -1.7148 0.0502 -0.5982 0.0056 -0.5887 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: 0.0852 0.3581 0.1667 0.3699 1.4322 0.6207 0.0319 0.3992 QXX QXY QYY QZZ UP TO R :VZZ001: -1.67676 1.98142 -1.33933 3.01609 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.692620 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2207 0.3685 0.1685 1.7425 1.7391 1.7390 0.0639 0.0805 0.0678 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6392 4.9433 -0.4501 0.0142 -0.6060 0.0048 -0.6013 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: 0.0457 0.4497 0.2774 0.4549 0.3543 0.4339 0.1638 0.4654 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48534 -9.61962 1.68659 1.79875 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732642 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0049 0.0172 0.0041 1.3393 1.3297 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6909 -0.6233 0.0427 -0.8106 0.0065 -1.2709 0.0018 -1.5263 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: 0.0141 0.3967 3.9623 0.4085 0.0107 0.6081 0.0023 0.5798 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55644 0.08659 -0.01992 0.57636 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.728996 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0036 0.0158 0.0039 1.3359 1.3360 1.3318 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6253 0.0398 -0.8231 0.0061 -1.2968 0.0017 -1.5555 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: 0.0142 0.3929 3.9638 0.4095 0.0097 0.5925 0.0021 0.5609 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06524 -0.43033 -0.45319 0.38795 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.084921 :SUM : SUM OF EIGENVALUES = -75.057147907 :XSUM : SUM OF EIGENVALUES = -107.147813632 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.23951689059 Phidc= 5.38481562076 Eimp-TrlogGimp= 2.31940934359 Tr(Sigma*G)/2-Phidc= -4.14529873017 = 8.73614121626 sum_i Sigma_oo(i)*n(i)/2= 4.40647788131 *n/2= 4.70425096865 :EORB -1.21869545526 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.639181276 Ry :2S 001: 2S -38.327735508 Ry :2PP001: 2P* -31.796140876 Ry :2P 001: 2P -31.372068174 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 12.597392828 1.099146822 -12.549349877 0.000000000 :1S 002: 1S -2844.609457095 Ry :2S 002: 2S -451.594255154 Ry :2PP002: 2P* -425.808521217 Ry :2P 002: 2P -395.443188157 Ry :3S 002: 3S -95.598544314 Ry :3PP002: 3P* -84.732608771 Ry :3P 002: 3P -78.814093119 Ry :3DD002: 3D* -59.792388537 Ry :3D 002: 3D -58.526218191 Ry :4S 002: 4S -18.303700962 Ry :4PP002: 4P* -14.306858471 Ry :4P 002: 4P -13.049049121 Ry :4DD002: 4D* -6.500532699 Ry :4D 002: 4D -6.282396400 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.664281514 11.305033568 24.149122649 0.000000000 :1S 003: 1S -36.453145650 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.523099030 5.724470976 7.568408103 -15.907697146 :1S 004: 1S -36.455931474 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838162 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.608837 0.000000 8473.917987 8571.526824 :RTO002: 2 491.097775 0.000000 537553.491568 538044.589343 :RTO003: 3 14.975156 0.000000 304.059950 319.035106 :RTO004: 4 14.968278 0.000000 304.061117 319.029394 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3724120 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5447713 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6910017 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326417 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7289955 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.07803 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3084443 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5415334 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6894846 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326731 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7295989 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0035216 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010040 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000849 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0008420 :DIS : CHARGE DISTANCE ( 0.0035216 for atom 1 spin 1) 0.0012589 :BIG check (qbig,qrms,qtot) 0.117D-02 0.122D-02 0.126D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.126436668252430E-008 20 :PLANE: INTERSTITIAL TOTAL 55.60424 DISTAN 0.382D-02 % :CHARG: CLM CHARGE TOTAL 1.27515 DISTAN 0.271D-01 % :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.222D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 237 :INFO : Bounds 0.926D-01 0.200D+00 0.377D+00 0.926D-01 :DIRM : MEMORY 8/8 RESCALE 2.217 RED 0.897 PRED 0.139 NEXT 0.265 :INFO : DMIXM and Projections 0.926D-01 0.265D+00 :DIRP : |BROYD|= 0.780D-03 |PRATT|= 0.890D-03 ANGLE= 36.0 DEGREES :DIRB : |BROYD|= 0.297D-02 |PRATT|= 0.272D-02 ANGLE= 44.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.093 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3069487 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5416874 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6897781 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327015 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7295479 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.72502853 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 2.505 -2.253 -1.093 0.000 partial forces :FOR003: 3.ATOM 29.039 -28.275 -6.616 0.000 partial forces :FOR004: 4.ATOM 27.629 -11.055 -18.686 17.088 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.093 0.000 -2.253 partial forces :FCA003: 3.ATOM -6.616 0.000 -28.275 partial forces :FCA004: 4.ATOM -11.055 -18.686 17.088 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.093428488 0.000000000 -2.253393705 partial forces :FGL003: 3.ATOM -6.616335011 0.000000000 -28.274830881 partial forces :FGL004: 4.ATOM -11.054609424 -18.686454793 17.087614803 partial forces ------- LaTiO3.scf0 -------- --------- :ITE260:260. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23816E+00 :EFG001: EFG = -3.49783 *10**21 V / m**2 V20 TOT/SRF= 2.62161 0.06292 V22 TOT/SRF= -0.16203 -0.01002 V22M TOT/SRF= 1.97287 0.02611 V21 TOT/SRF= -0.02991 0.00385 V21M TOT/SRF= -0.29129 -0.01262 -1.67561 1.97287 -0.02991 -3.49783 0.00000 0.00000 1.97287 -1.35156 -0.29129 0.00000 0.44470 0.00000 -0.02991 -0.29129 3.02717 0.00000 0.00000 3.05313 MAIN DIRECTIONS OF THE EFG 1.0000 0.9287 -0.0417 -0.9242 1.0000 -0.0848 -0.0367 0.1236 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.9 :ETA001: ASYMM. ETA = 0.74573 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25877E+00 :EFG002: EFG = -10.87820 *10**21 V / m**2 V20 TOT/SRF= 1.55920 0.00574 V22 TOT/SRF= -2.59263 -0.00710 V22M TOT/SRF= -9.63528 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49283 -9.63528 0.00000 -10.87820 0.00000 0.00000 -9.63528 1.69242 0.00000 0.00000 9.07779 0.00000 0.00000 0.00000 1.80041 0.00000 0.00000 1.80041 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7665 0.0000 0.7665 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66899 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71729E+00 :EFG003: EFG = 1.40495 *10**21 V / m**2 V20 TOT/SRF= 1.21673 0.64226 V22 TOT/SRF= -0.15308 0.10647 V22M TOT/SRF= 0.15869 0.06217 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85555 0.15869 0.00000 -0.92296 0.00000 0.00000 0.15869 -0.54940 0.00000 0.00000 -0.48199 0.00000 0.00000 0.00000 1.40495 0.00000 0.00000 1.40495 MAIN DIRECTIONS OF THE EFG 1.0000 0.4248 0.0000 -0.4248 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.0 :ETA003: ASYMM. ETA = 0.31387 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71689E+00 :EFG004: EFG = -1.49292 *10**21 V / m**2 V20 TOT/SRF= 0.51313 0.15814 V22 TOT/SRF= 0.59112 0.29838 V22M TOT/SRF= -0.36121 0.05885 V21 TOT/SRF= 0.89545 0.55321 V21M TOT/SRF= 0.75277 -0.02913 0.29487 -0.36121 0.89545 1.40985 0.00000 0.00000 -0.36121 -0.88738 0.75277 0.00000 0.08308 0.00000 0.89545 0.75277 0.59251 0.00000 0.00000 -1.49292 MAIN DIRECTIONS OF THE EFG 0.7344 1.0000 0.4877 0.2122 -0.8087 1.0000 1.0000 -0.5627 -0.5704 :ANG004: ANGLE WITH OLD X-AXIS = 56.6 :ETA004: ASYMM. ETA = 0.88870 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 12.022025959 -3.865216608 11.383725609 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.267324980 -39.708537320 -30.822654405 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.492738102 -16.859966640 -26.371640013 33.013139020 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1732363E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1732363E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5088226E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5088226E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9168145E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9168145E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8146829E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8146829E-03 :DEN : DENSITY INTEGRAL = -29861.87613506 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92172 -0.92172 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31464 -0.31464 :VZERO:v0,v0c,v0x -1.81602 -0.92172 -0.89430 v5,v5c,v5x -1.81602 -0.92172 -0.89430 :VZERY:v0,v0c,v0x -1.23951 -0.31464 -0.92487 v5,v5c,v5x -1.23951 -0.31464 -0.92487 :VZERX:v0,v0c,v0x -1.85383 -0.95660 -0.89723 v5,v5c,v5x -1.85383 -0.95660 -0.89723 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5255 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 186 LOCAL ORBITAL :E1_0001: E( 1)= -1.7878 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 182 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6848 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 187 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3680 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 194 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6017 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 194 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6033 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 196 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4699316 -3.4696098 -3.4693132 -3.4690084 -1.7497518 :EIG00006: -1.7494206 -1.7449637 -1.7446571 -1.7346558 -1.7344322 :EIG00011: -1.7317721 -1.7299216 -1.7170297 -1.7145663 -1.7142355 :EIG00016: -1.7116696 -1.6528537 -1.6466712 -1.6451800 -1.6421308 :EIG00021: -0.7232525 -0.6788968 -0.6739583 -0.6598557 -0.6569581 :EIG00026: -0.6527148 -0.6377878 -0.6346480 -0.6218817 -0.6178929 :EIG00031: -0.6050020 -0.6031942 -0.4588013 -0.4571300 -0.4541594 :EIG00036: -0.4508434 -0.4393974 -0.4323547 -0.4303113 -0.4278783 :EIG00041: -0.4253505 -0.3980755 -0.3788500 -0.3767355 0.2629194 :EIG00046: 0.2636544 0.2750679 0.2884382 0.3221647 0.3243342 :EIG00051: 0.3266450 0.3513061 0.3530137 0.3567365 0.3612531 :EIG00056: 0.3640242 0.3748714 0.3795649 0.3854971 0.3903558 :EIG00061: 0.3952877 0.3982387 0.4059280 0.4257953 0.4462964 :EIG00066: 0.4507753 0.4537233 0.4666792 0.4717129 0.4741887 :EIG00071: 0.4911632 0.5031253 0.5074902 0.5100704 0.5155730 :EIG00076: 0.5199257 0.5318842 0.5421708 0.5469164 0.5504261 :EIG00081: 0.7721042 0.7753728 0.7808457 0.7975083 0.8555522 :EIG00086: 0.8655987 0.8794406 0.8838877 0.8908214 0.8921563 :EIG00091: 0.8952202 0.8958520 0.9011042 0.9024875 0.9045275 :EIG00096: 0.9104149 0.9122826 0.9149643 0.9172954 0.9200952 :EIG00101: 0.9203075 0.9223668 0.9235490 0.9255346 0.9258896 :EIG00106: 0.9292111 0.9315914 0.9317641 0.9334738 0.9347103 :EIG00111: 0.9352093 0.9365249 0.9377256 0.9406563 0.9414598 :EIG00116: 0.9424380 0.9439907 0.9463166 0.9487759 0.9562598 :EIG00121: 0.9572838 0.9705191 0.9786507 0.9802883 0.9876566 :EIG00126: 0.9973060 0.9980500 1.0031165 1.0155746 1.0239587 :EIG00131: 1.0614864 1.0706669 1.0828215 1.0846117 1.0887375 :EIG00136: 1.0958277 1.1120613 1.1207530 1.1396011 1.1681023 :EIG00141: 1.1739508 1.1855290 1.1869969 1.1898493 1.1984697 :EIG00146: 1.2025111 1.2132964 1.2176823 1.2201308 1.3605007 :EIG00151: 1.4329424 1.4345423 1.4928479 1.5250841 1.5647110 :EIG00156: 1.6578774 1.6630227 1.6922338 1.6976649 1.6987988 :EIG00161: 1.7074449 1.7125145 1.7271057 1.7558468 1.7775899 :EIG00166: 1.7823734 1.7872670 1.7910075 1.8018411 1.8268415 :EIG00171: 1.8410860 1.8625157 1.8735442 1.8864212 1.9159497 :EIG00176: 1.9336251 1.9500658 1.9566863 1.9664984 1.9915595 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.539908 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4776 0.0375 1.9805 1.9820 1.9830 0.2418 0.2719 0.4948 0.2875 0.1814 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4383 5.7788 -1.7147 0.0502 -0.5983 0.0056 -0.5888 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: 0.0852 0.3590 0.1667 0.3689 1.4273 0.6197 0.0319 0.3988 QXX QXY QYY QZZ UP TO R :VZZ001: -1.68127 1.99161 -1.34735 3.02862 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.692325 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2206 0.3684 0.1684 1.7425 1.7391 1.7390 0.0639 0.0805 0.0678 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6391 4.9431 -0.4500 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4495 0.2775 0.4550 0.3542 0.4336 0.1636 0.4658 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48756 -9.61905 1.68665 1.80090 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732580 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0049 0.0171 0.0041 1.3393 1.3297 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6909 -0.6233 0.0427 -0.8105 0.0065 -1.2709 0.0018 -1.5262 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: 0.0141 0.3962 3.9622 0.4083 0.0106 0.6076 0.0023 0.5789 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55581 0.08656 -0.01893 0.57473 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729204 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0038 0.0158 0.0039 1.3359 1.3361 1.3318 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6254 0.0398 -0.8229 0.0061 -1.2968 0.0017 -1.5554 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: 0.0142 0.3926 3.9640 0.4096 0.0097 0.5919 0.0021 0.5599 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06563 -0.42984 -0.45363 0.38800 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.061524 :SUM : SUM OF EIGENVALUES = -75.077590947 :XSUM : SUM OF EIGENVALUES = -107.142721889 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.23887230825 Phidc= 5.3778891135 Eimp-TrlogGimp= 2.29547106329 Tr(Sigma*G)/2-Phidc= -4.13901680525 = 8.73511975413 sum_i Sigma_oo(i)*n(i)/2= 4.40470293041 *n/2= 4.69765054309 :EORB -1.21684860323 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638997127 Ry :2S 001: 2S -38.327598197 Ry :2PP001: 2P* -31.795997797 Ry :2P 001: 2P -31.371925469 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 12.541196750 1.562913506 -12.443428680 0.000000000 :1S 002: 1S -2844.609268332 Ry :2S 002: 2S -451.594089380 Ry :2PP002: 2P* -425.808351527 Ry :2P 002: 2P -395.443019901 Ry :3S 002: 3S -95.598401536 Ry :3PP002: 3P* -84.732464818 Ry :3P 002: 3P -78.813950220 Ry :3DD002: 3D* -59.792243259 Ry :3D 002: 3D -58.526073291 Ry :4S 002: 4S -18.303571214 Ry :4PP002: 4P* -14.306728551 Ry :4P 002: 4P -13.048919217 Ry :4DD002: 4D* -6.500403659 Ry :4D 002: 4D -6.282267462 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.653154741 11.331972790 24.124200512 0.000000000 :1S 003: 1S -36.453098604 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.546560393 5.740028790 7.593879866 -15.917284960 :1S 004: 1S -36.456071939 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838155 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.607553 0.000000 8473.917443 8571.524996 :RTO002: 2 491.088160 0.000000 537553.486784 538044.574944 :RTO003: 3 14.975057 0.000000 304.059908 319.034965 :RTO004: 4 14.968840 0.000000 304.061256 319.030096 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3685568 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5399080 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6907065 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7325798 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7292035 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05496 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3069487 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5416874 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6897781 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327015 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7295479 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020340 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005919 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002045 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004545 :DIS : CHARGE DISTANCE ( 0.0020340 for atom 1 spin 1) 0.0007479 :BIG check (qbig,qrms,qtot) 0.678D-03 0.703D-03 0.748D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.318313726340680E-009 20 :PLANE: INTERSTITIAL TOTAL 55.60285 DISTAN 0.262D-02 % :CHARG: CLM CHARGE TOTAL 1.27515 DISTAN 0.148D-01 % :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.222D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 238 :INFO : Bounds 0.165D+00 0.200D+00 0.504D+00 0.165D+00 :DIRM : MEMORY 8/8 RESCALE 2.224 RED 0.562 PRED 0.265 NEXT 0.199 :INFO : DMIXM and Projections 0.165D+00 0.199D+00 :DIRP : |BROYD|= 0.253D-02 |PRATT|= 0.109D-02 ANGLE= 25.4 DEGREES :DIRB : |BROYD|= 0.791D-02 |PRATT|= 0.272D-02 ANGLE= 42.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.165 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3072596 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5414040 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902062 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326756 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294497 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74382797 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 2.534 -2.302 -1.060 0.000 partial forces :FOR003: 3.ATOM 29.156 -28.377 -6.698 0.000 partial forces :FOR004: 4.ATOM 27.722 -11.120 -18.778 17.096 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.060 0.000 -2.302 partial forces :FCA003: 3.ATOM -6.698 0.000 -28.377 partial forces :FCA004: 4.ATOM -11.120 -18.778 17.096 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.059703071 0.000000000 -2.302303102 partial forces :FGL003: 3.ATOM -6.698453893 0.000000000 -28.376564530 partial forces :FGL004: 4.ATOM -11.119937850 -18.777760147 17.095854060 partial forces ------- LaTiO3.scf0 -------- --------- :ITE261:261. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23798E+00 :EFG001: EFG = -3.48901 *10**21 V / m**2 V20 TOT/SRF= 2.61857 0.06298 V22 TOT/SRF= -0.16438 -0.01003 V22M TOT/SRF= 1.96584 0.02608 V21 TOT/SRF= -0.03369 0.00377 V21M TOT/SRF= -0.28841 -0.01262 -1.67621 1.96584 -0.03369 -3.48901 0.00000 0.00000 1.96584 -1.34746 -0.28841 0.00000 0.43955 0.00000 -0.03369 -0.28841 3.02367 0.00000 0.00000 3.04946 MAIN DIRECTIONS OF THE EFG 1.0000 0.9272 -0.0423 -0.9228 1.0000 -0.0845 -0.0357 0.1237 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.9 :ETA001: ASYMM. ETA = 0.74804 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25892E+00 :EFG002: EFG = -10.88017 *10**21 V / m**2 V20 TOT/SRF= 1.56315 0.00578 V22 TOT/SRF= -2.58777 -0.00711 V22M TOT/SRF= -9.63627 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49025 -9.63627 0.00000 -10.88017 0.00000 0.00000 -9.63627 1.68528 0.00000 0.00000 9.07520 0.00000 0.00000 0.00000 1.80497 0.00000 0.00000 1.80497 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7669 0.0000 0.7669 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66821 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71731E+00 :EFG003: EFG = 1.41139 *10**21 V / m**2 V20 TOT/SRF= 1.22230 0.64260 V22 TOT/SRF= -0.14849 0.10651 V22M TOT/SRF= 0.15741 0.06214 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85419 0.15741 0.00000 -0.92210 0.00000 0.00000 0.15741 -0.55720 0.00000 0.00000 -0.48930 0.00000 0.00000 0.00000 1.41139 0.00000 0.00000 1.41139 MAIN DIRECTIONS OF THE EFG 1.0000 0.4314 0.0000 -0.4314 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.3 :ETA003: ASYMM. ETA = 0.30665 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71685E+00 :EFG004: EFG = -1.49517 *10**21 V / m**2 V20 TOT/SRF= 0.51294 0.15827 V22 TOT/SRF= 0.59481 0.29852 V22M TOT/SRF= -0.36077 0.05890 V21 TOT/SRF= 0.90087 0.55344 V21M TOT/SRF= 0.75117 -0.02915 0.29866 -0.36077 0.90087 1.41560 0.00000 0.00000 -0.36077 -0.89095 0.75117 0.00000 0.07958 0.00000 0.90087 0.75117 0.59229 0.00000 0.00000 -1.49517 MAIN DIRECTIONS OF THE EFG 0.7387 1.0000 0.4875 0.2101 -0.8115 1.0000 1.0000 -0.5682 -0.5702 :ANG004: ANGLE WITH OLD X-AXIS = 56.4 :ETA004: ASYMM. ETA = 0.89355 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.711228214 -3.794130866 10.016735038 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.421600695 -40.034980211 -30.651886991 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.545361037 -17.004596659 -26.391718609 32.995466253 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733102E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733102E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087821E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087821E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9162524E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9162524E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8141434E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8141434E-03 :DEN : DENSITY INTEGRAL = -29861.92200486 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92172 -0.92172 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31477 -0.31477 :VZERO:v0,v0c,v0x -1.81601 -0.92172 -0.89430 v5,v5c,v5x -1.81601 -0.92172 -0.89430 :VZERY:v0,v0c,v0x -1.23966 -0.31477 -0.92488 v5,v5c,v5x -1.23966 -0.31477 -0.92488 :VZERX:v0,v0c,v0x -1.85384 -0.95662 -0.89722 v5,v5c,v5x -1.85384 -0.95662 -0.89722 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5257 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 183 LOCAL ORBITAL :E1_0001: E( 1)= -1.7880 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 183 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 184 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3677 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 188 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 101 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6017 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 195 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6034 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 194 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4700916 -3.4697699 -3.4694732 -3.4691684 -1.7499140 :EIG00006: -1.7495836 -1.7451267 -1.7448201 -1.7347944 -1.7345736 :EIG00011: -1.7319061 -1.7300614 -1.7171882 -1.7147112 -1.7144011 :EIG00016: -1.7118288 -1.6526079 -1.6464346 -1.6449310 -1.6418810 :EIG00021: -0.7232714 -0.6789242 -0.6739566 -0.6598500 -0.6569374 :EIG00026: -0.6527133 -0.6378337 -0.6346935 -0.6219253 -0.6178949 :EIG00031: -0.6050726 -0.6032174 -0.4586285 -0.4569382 -0.4539590 :EIG00036: -0.4506369 -0.4391851 -0.4321624 -0.4301203 -0.4276818 :EIG00041: -0.4251676 -0.3979266 -0.3786987 -0.3765841 0.2628588 :EIG00046: 0.2636143 0.2749781 0.2883973 0.3220552 0.3242481 :EIG00051: 0.3265397 0.3512816 0.3529866 0.3566943 0.3612133 :EIG00056: 0.3640085 0.3748693 0.3795210 0.3854635 0.3903282 :EIG00061: 0.3952624 0.3981999 0.4058952 0.4258058 0.4462974 :EIG00066: 0.4507432 0.4537152 0.4666668 0.4717341 0.4741607 :EIG00071: 0.4911650 0.5031150 0.5074826 0.5100136 0.5154953 :EIG00076: 0.5198683 0.5318481 0.5421254 0.5468741 0.5503750 :EIG00081: 0.7720245 0.7752869 0.7807568 0.7974147 0.8555018 :EIG00086: 0.8655734 0.8794697 0.8838618 0.8909938 0.8921980 :EIG00091: 0.8953195 0.8959639 0.9012888 0.9025888 0.9047693 :EIG00096: 0.9106353 0.9124761 0.9152047 0.9175492 0.9203334 :EIG00101: 0.9205625 0.9226108 0.9237816 0.9256781 0.9261300 :EIG00106: 0.9294441 0.9318291 0.9320016 0.9336499 0.9349589 :EIG00111: 0.9354417 0.9367111 0.9379747 0.9408712 0.9416732 :EIG00116: 0.9426586 0.9442287 0.9465275 0.9488512 0.9563024 :EIG00121: 0.9574371 0.9706107 0.9786230 0.9802577 0.9875835 :EIG00126: 0.9973337 0.9981284 1.0031517 1.0155407 1.0240851 :EIG00131: 1.0615606 1.0707835 1.0829589 1.0845207 1.0888176 :EIG00136: 1.0959088 1.1121145 1.1208057 1.1396887 1.1682525 :EIG00141: 1.1741173 1.1854390 1.1870864 1.1897502 1.1984766 :EIG00146: 1.2024834 1.2134115 1.2177930 1.2202677 1.3605458 :EIG00151: 1.4330055 1.4346011 1.4929074 1.5251349 1.5647667 :EIG00156: 1.6579486 1.6630726 1.6922577 1.6976792 1.6988261 :EIG00161: 1.7074704 1.7125406 1.7271643 1.7558493 1.7775653 :EIG00166: 1.7824099 1.7872682 1.7910228 1.8018303 1.8268642 :EIG00171: 1.8410972 1.8625555 1.8735885 1.8864719 1.9159720 :EIG00176: 1.9336548 1.9500712 1.9567068 1.9665175 1.9915744 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.540528 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4780 0.0375 1.9805 1.9821 1.9830 0.2419 0.2720 0.4950 0.2876 0.1815 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4385 5.7789 -1.7149 0.0502 -0.5983 0.0056 -0.5888 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: 0.0852 0.3590 0.1667 0.3688 1.4278 0.6197 0.0319 0.3988 QXX QXY QYY QZZ UP TO R :VZZ001: -1.67856 1.99410 -1.35054 3.02910 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691808 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1682 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0804 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6388 4.9430 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4494 0.2776 0.4550 0.3540 0.4335 0.1634 0.4657 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48858 -9.61932 1.68515 1.80343 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732654 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0050 0.0171 0.0041 1.3393 1.3298 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6909 -0.6233 0.0427 -0.8102 0.0065 -1.2708 0.0018 -1.5263 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: 0.0141 0.3962 3.9623 0.4082 0.0106 0.6076 0.0023 0.5789 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55778 0.08619 -0.02235 0.58013 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729465 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0041 0.0158 0.0039 1.3360 1.3362 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6255 0.0398 -0.8226 0.0061 -1.2967 0.0017 -1.5555 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: 0.0142 0.3925 3.9643 0.4095 0.0097 0.5919 0.0021 0.5599 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06745 -0.42938 -0.45667 0.38921 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.062704 :SUM : SUM OF EIGENVALUES = -75.078643495 :XSUM : SUM OF EIGENVALUES = -107.147817074 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.23887230825 Phidc= 5.3778891135 Eimp-TrlogGimp= 2.29547106329 Tr(Sigma*G)/2-Phidc= -4.13901680525 = 8.73511975413 sum_i Sigma_oo(i)*n(i)/2= 4.40470293041 *n/2= 4.69765054309 :EORB -1.21684860323 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638727205 Ry :2S 001: 2S -38.327660716 Ry :2PP001: 2P* -31.796023704 Ry :2P 001: 2P -31.371953688 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.341977600 1.415668153 -11.253281280 0.000000000 :1S 002: 1S -2844.608986800 Ry :2S 002: 2S -451.593829363 Ry :2PP002: 2P* -425.808088617 Ry :2P 002: 2P -395.442758082 Ry :3S 002: 3S -95.598145732 Ry :3PP002: 3P* -84.732208758 Ry :3P 002: 3P -78.813694101 Ry :3DD002: 3D* -59.791988021 Ry :3D 002: 3D -58.525818049 Ry :4S 002: 4S -18.303295647 Ry :4PP002: 4P* -14.306451172 Ry :4P 002: 4P -13.048639625 Ry :4DD002: 4D* -6.500121224 Ry :4D 002: 4D -6.281984490 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.604555804 11.464312096 24.007747451 0.000000000 :1S 003: 1S -36.453129687 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.644741018 5.806576654 7.657643730 -15.977187728 :1S 004: 1S -36.456211172 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838148 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.607545 0.000000 8473.913798 8571.521342 :RTO002: 2 491.076602 0.000000 537553.488752 538044.565353 :RTO003: 3 14.974997 0.000000 304.059979 319.034975 :RTO004: 4 14.968949 0.000000 304.061443 319.030392 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3674277 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5405277 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901892 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326544 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294653 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05664 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3072596 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5414040 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902062 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326756 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294497 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007810 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000717 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000697 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000258 :DIS : CHARGE DISTANCE ( 0.0007810 for atom 1 spin 1) 0.0001948 :BIG check (qbig,qrms,qtot) 0.260D-03 0.249D-03 0.195D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.065318145612186E-009 20 :PLANE: INTERSTITIAL TOTAL 55.61063 DISTAN 0.117D-02 % :CHARG: CLM CHARGE TOTAL 1.27515 DISTAN 0.629D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.223D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 239 :INFO : Bounds 0.329D+00 0.200D+00 0.380D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.225 RED 0.430 PRED 0.199 NEXT 0.263 :INFO : DMIXM and Projections 0.200D+00 0.263D+00 :DIRP : |BROYD|= 0.928D-03 |PRATT|= 0.594D-03 ANGLE= 22.9 DEGREES :DIRB : |BROYD|= 0.243D-02 |PRATT|= 0.142D-02 ANGLE= 52.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3077675 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5412796 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902334 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326618 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294416 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74299171 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 2.681 -2.378 -1.237 0.000 partial forces :FOR003: 3.ATOM 29.333 -28.571 -6.644 0.000 partial forces :FOR004: 4.ATOM 27.676 -11.198 -18.734 17.018 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.237 0.000 -2.378 partial forces :FCA003: 3.ATOM -6.644 0.000 -28.571 partial forces :FCA004: 4.ATOM -11.198 -18.734 17.018 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.236546242 0.000000000 -2.378462713 partial forces :FGL003: 3.ATOM -6.644139540 0.000000000 -28.570668115 partial forces :FGL004: 4.ATOM -11.198020005 -18.734074879 17.018278525 partial forces ------- LaTiO3.scf0 -------- --------- :ITE262:262. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23793E+00 :EFG001: EFG = -3.49248 *10**21 V / m**2 V20 TOT/SRF= 2.62181 0.06306 V22 TOT/SRF= -0.16552 -0.01006 V22M TOT/SRF= 1.96738 0.02613 V21 TOT/SRF= -0.03424 0.00375 V21M TOT/SRF= -0.28844 -0.01262 -1.67922 1.96738 -0.03424 -3.49248 0.00000 0.00000 1.96738 -1.34819 -0.28844 0.00000 0.43926 0.00000 -0.03424 -0.28844 3.02741 0.00000 0.00000 3.05322 MAIN DIRECTIONS OF THE EFG 1.0000 0.9267 -0.0423 -0.9223 1.0000 -0.0845 -0.0356 0.1237 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.9 :ETA001: ASYMM. ETA = 0.74845 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25896E+00 :EFG002: EFG = -10.88084 *10**21 V / m**2 V20 TOT/SRF= 1.56421 0.00578 V22 TOT/SRF= -2.58711 -0.00711 V22M TOT/SRF= -9.63651 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49021 -9.63651 0.00000 -10.88084 0.00000 0.00000 -9.63651 1.68402 0.00000 0.00000 9.07465 0.00000 0.00000 0.00000 1.80619 0.00000 0.00000 1.80619 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7669 0.0000 0.7669 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66800 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71733E+00 :EFG003: EFG = 1.41448 *10**21 V / m**2 V20 TOT/SRF= 1.22498 0.64270 V22 TOT/SRF= -0.14606 0.10655 V22M TOT/SRF= 0.15696 0.06213 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85330 0.15696 0.00000 -0.92165 0.00000 0.00000 0.15696 -0.56118 0.00000 0.00000 -0.49284 0.00000 0.00000 0.00000 1.41448 0.00000 0.00000 1.41448 MAIN DIRECTIONS OF THE EFG 1.0000 0.4354 0.0000 -0.4354 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.5 :ETA003: ASYMM. ETA = 0.30316 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71686E+00 :EFG004: EFG = -1.49543 *10**21 V / m**2 V20 TOT/SRF= 0.51322 0.15830 V22 TOT/SRF= 0.59638 0.29858 V22M TOT/SRF= -0.35998 0.05890 V21 TOT/SRF= 0.90239 0.55352 V21M TOT/SRF= 0.75034 -0.02918 0.30007 -0.35998 0.90239 1.41759 0.00000 0.00000 -0.35998 -0.89269 0.75034 0.00000 0.07785 0.00000 0.90239 0.75034 0.59262 0.00000 0.00000 -1.49543 MAIN DIRECTIONS OF THE EFG 0.7400 1.0000 0.4868 0.2095 -0.8116 1.0000 1.0000 -0.5700 -0.5697 :ANG004: ANGLE WITH OLD X-AXIS = 56.4 :ETA004: ASYMM. ETA = 0.89588 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.125895646 -3.507163566 9.499135032 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.405379170 -40.086279004 -30.558018340 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.514203186 -17.013347942 -26.348132104 32.982792757 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733433E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733433E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087813E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087813E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9160335E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9160335E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8139154E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8139154E-03 :DEN : DENSITY INTEGRAL = -29861.92262234 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92172 -0.92172 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31480 -0.31480 :VZERO:v0,v0c,v0x -1.81602 -0.92172 -0.89430 v5,v5c,v5x -1.81602 -0.92172 -0.89430 :VZERY:v0,v0c,v0x -1.23969 -0.31480 -0.92489 v5,v5c,v5x -1.23969 -0.31480 -0.92489 :VZERX:v0,v0c,v0x -1.85387 -0.95665 -0.89721 v5,v5c,v5x -1.85387 -0.95665 -0.89721 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5257 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 183 LOCAL ORBITAL :E1_0001: E( 1)= -1.7880 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 176 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 104 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6845 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 186 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3677 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 186 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 101 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6017 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 194 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6034 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 195 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4701496 -3.4698279 -3.4695313 -3.4692264 -1.7499869 :EIG00006: -1.7496569 -1.7452004 -1.7448938 -1.7348485 -1.7346281 :EIG00011: -1.7319585 -1.7301162 -1.7172224 -1.7147430 -1.7144379 :EIG00016: -1.7118632 -1.6525704 -1.6463992 -1.6448932 -1.6418432 :EIG00021: -0.7232607 -0.6789180 -0.6739476 -0.6598396 -0.6569286 :EIG00026: -0.6527033 -0.6378262 -0.6346883 -0.6219200 -0.6178901 :EIG00031: -0.6050682 -0.6032147 -0.4585965 -0.4569040 -0.4539239 :EIG00036: -0.4506009 -0.4391488 -0.4321292 -0.4300870 -0.4276488 :EIG00041: -0.4251363 -0.3978976 -0.3786703 -0.3765556 0.2628557 :EIG00046: 0.2636184 0.2749704 0.2883892 0.3220399 0.3242311 :EIG00051: 0.3265239 0.3512881 0.3529928 0.3566975 0.3612196 :EIG00056: 0.3640144 0.3748769 0.3795228 0.3854725 0.3903331 :EIG00061: 0.3952658 0.3982047 0.4059017 0.4258109 0.4463056 :EIG00066: 0.4507389 0.4537222 0.4666777 0.4717405 0.4741713 :EIG00071: 0.4911760 0.5031260 0.5074919 0.5100184 0.5154960 :EIG00076: 0.5198742 0.5318549 0.5421294 0.5468775 0.5503777 :EIG00081: 0.7720004 0.7752563 0.7807244 0.7973797 0.8554742 :EIG00086: 0.8655584 0.8794684 0.8838383 0.8910163 0.8921864 :EIG00091: 0.8953196 0.8959666 0.9013093 0.9025928 0.9047968 :EIG00096: 0.9106604 0.9124942 0.9152309 0.9175766 0.9203603 :EIG00101: 0.9205909 0.9226374 0.9238063 0.9256848 0.9261549 :EIG00106: 0.9294673 0.9318533 0.9320285 0.9336631 0.9349846 :EIG00111: 0.9354650 0.9367250 0.9380017 0.9408929 0.9416950 :EIG00116: 0.9426807 0.9442531 0.9465475 0.9488518 0.9562984 :EIG00121: 0.9574570 0.9706171 0.9786027 0.9802392 0.9875549 :EIG00126: 0.9973326 0.9981401 1.0031543 1.0155211 1.0241110 :EIG00131: 1.0615796 1.0708104 1.0829864 1.0844911 1.0888295 :EIG00136: 1.0959263 1.1121255 1.1208149 1.1397013 1.1682826 :EIG00141: 1.1741509 1.1854098 1.1871063 1.1897181 1.1984737 :EIG00146: 1.2024722 1.2134363 1.2178173 1.2202967 1.3605612 :EIG00151: 1.4330228 1.4346185 1.4929244 1.5251513 1.5647846 :EIG00156: 1.6579685 1.6630914 1.6922655 1.6976865 1.6988371 :EIG00161: 1.7074797 1.7125509 1.7271794 1.7558542 1.7775658 :EIG00166: 1.7824209 1.7872718 1.7910330 1.8018302 1.8268695 :EIG00171: 1.8411055 1.8625664 1.8735998 1.8864815 1.9159821 :EIG00176: 1.9336666 1.9500801 1.9567175 1.9665294 1.9915827 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.540619 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4782 0.0375 1.9805 1.9820 1.9830 0.2420 0.2720 0.4951 0.2876 0.1815 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4386 5.7788 -1.7149 0.0502 -0.5983 0.0056 -0.5888 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: 0.0852 0.3590 0.1667 0.3689 1.4280 0.6197 0.0319 0.3988 QXX QXY QYY QZZ UP TO R :VZZ001: -1.67708 1.99383 -1.35049 3.02757 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691763 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1681 1.7425 1.7391 1.7390 0.0639 0.0804 0.0677 0.0757 0.0804 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6388 4.9430 -0.4497 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4494 0.2776 0.4550 0.3540 0.4335 0.1633 0.4657 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48832 -9.61963 1.68472 1.80360 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732701 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0050 0.0171 0.0041 1.3393 1.3298 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6910 -0.6233 0.0427 -0.8101 0.0065 -1.2708 0.0018 -1.5263 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: 0.0141 0.3962 3.9623 0.4083 0.0106 0.6076 0.0023 0.5789 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55838 0.08611 -0.02314 0.58152 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729478 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0041 0.0158 0.0039 1.3360 1.3362 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6255 0.0398 -0.8226 0.0061 -1.2966 0.0017 -1.5555 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: 0.0142 0.3925 3.9643 0.4095 0.0097 0.5919 0.0021 0.5599 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06794 -0.42938 -0.45728 0.38934 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.063090 :SUM : SUM OF EIGENVALUES = -75.078705914 :XSUM : SUM OF EIGENVALUES = -107.148124674 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.23887230825 Phidc= 5.3778891135 Eimp-TrlogGimp= 2.29547106329 Tr(Sigma*G)/2-Phidc= -4.13901680525 = 8.73511975413 sum_i Sigma_oo(i)*n(i)/2= 4.40470293041 *n/2= 4.69765054309 :EORB -1.21684860323 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638660057 Ry :2S 001: 2S -38.327695335 Ry :2PP001: 2P* -31.796047218 Ry :2P 001: 2P -31.371977906 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 10.883160039 1.125121826 -10.824845187 0.000000000 :1S 002: 1S -2844.608990269 Ry :2S 002: 2S -451.593833238 Ry :2PP002: 2P* -425.808092638 Ry :2P 002: 2P -395.442762058 Ry :3S 002: 3S -95.598144411 Ry :3PP002: 3P* -84.732207714 Ry :3P 002: 3P -78.813692665 Ry :3DD002: 3D* -59.791987628 Ry :3D 002: 3D -58.525817532 Ry :4S 002: 4S -18.303278910 Ry :4PP002: 4P* -14.306433468 Ry :4P 002: 4P -13.048620676 Ry :4DD002: 4D* -6.500099859 Ry :4D 002: 4D -6.281962729 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.587837085 11.493564278 23.975217643 0.000000000 :1S 003: 1S -36.453152362 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.665109464 5.819457769 7.666218251 -15.992164341 :1S 004: 1S -36.456206348 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838151 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.607803 0.000000 8473.912667 8571.520470 :RTO002: 2 491.078348 0.000000 537553.491699 538044.570047 :RTO003: 3 14.975346 0.000000 304.060022 319.035369 :RTO004: 4 14.969107 0.000000 304.061455 319.030563 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3672656 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5406185 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901448 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327008 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294777 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05694 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3077675 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5412796 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902334 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326618 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294416 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005977 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000640 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000410 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000661 :DIS : CHARGE DISTANCE ( 0.0005977 for atom 1 spin 1) 0.0001670 :BIG check (qbig,qrms,qtot) 0.199D-03 0.193D-03 0.167D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.154640397639374E-010 20 :PLANE: INTERSTITIAL TOTAL 55.61345 DISTAN 0.733D-03 % :CHARG: CLM CHARGE TOTAL 1.27515 DISTAN 0.486D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.225D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 240 :INFO : Bounds 0.267D+00 0.200D+00 0.368D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.254 RED 0.749 PRED 0.263 NEXT 0.272 :INFO : DMIXM and Projections 0.200D+00 0.272D+00 :DIRP : |BROYD|= 0.142D-03 |PRATT|= 0.376D-03 ANGLE= 87.0 DEGREES :DIRB : |BROYD|= 0.736D-03 |PRATT|= 0.107D-02 ANGLE= 63.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3079888 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5412621 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901734 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326684 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294494 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74274232 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 2.726 -2.382 -1.326 0.000 partial forces :FOR003: 3.ATOM 29.341 -28.593 -6.583 0.000 partial forces :FOR004: 4.ATOM 27.622 -11.194 -18.682 16.991 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.326 0.000 -2.382 partial forces :FCA003: 3.ATOM -6.583 0.000 -28.593 partial forces :FCA004: 4.ATOM -11.194 -18.682 16.991 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.325710155 0.000000000 -2.382041740 partial forces :FGL003: 3.ATOM -6.582800697 0.000000000 -28.592714726 partial forces :FGL004: 4.ATOM -11.193890173 -18.681913853 16.990628416 partial forces ------- LaTiO3.scf0 -------- --------- :ITE263:263. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23794E+00 :EFG001: EFG = -3.49572 *10**21 V / m**2 V20 TOT/SRF= 2.62381 0.06309 V22 TOT/SRF= -0.16560 -0.01007 V22M TOT/SRF= 1.96944 0.02616 V21 TOT/SRF= -0.03376 0.00376 V21M TOT/SRF= -0.28901 -0.01262 -1.68045 1.96944 -0.03376 -3.49572 0.00000 0.00000 1.96944 -1.34926 -0.28901 0.00000 0.44016 0.00000 -0.03376 -0.28901 3.02971 0.00000 0.00000 3.05556 MAIN DIRECTIONS OF THE EFG 1.0000 0.9267 -0.0423 -0.9223 1.0000 -0.0845 -0.0357 0.1237 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.9 :ETA001: ASYMM. ETA = 0.74817 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25896E+00 :EFG002: EFG = -10.88079 *10**21 V / m**2 V20 TOT/SRF= 1.56388 0.00578 V22 TOT/SRF= -2.58770 -0.00711 V22M TOT/SRF= -9.63649 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49060 -9.63649 0.00000 -10.88079 0.00000 0.00000 -9.63649 1.68479 0.00000 0.00000 9.07498 0.00000 0.00000 0.00000 1.80581 0.00000 0.00000 1.80581 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7669 0.0000 0.7669 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66807 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71733E+00 :EFG003: EFG = 1.41475 *10**21 V / m**2 V20 TOT/SRF= 1.22521 0.64269 V22 TOT/SRF= -0.14581 0.10656 V22M TOT/SRF= 0.15700 0.06212 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85319 0.15700 0.00000 -0.92164 0.00000 0.00000 0.15700 -0.56157 0.00000 0.00000 -0.49311 0.00000 0.00000 0.00000 1.41475 0.00000 0.00000 1.41475 MAIN DIRECTIONS OF THE EFG 1.0000 0.4360 0.0000 -0.4360 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.6 :ETA003: ASYMM. ETA = 0.30290 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71687E+00 :EFG004: EFG = -1.49513 *10**21 V / m**2 V20 TOT/SRF= 0.51339 0.15829 V22 TOT/SRF= 0.59643 0.29859 V22M TOT/SRF= -0.35969 0.05890 V21 TOT/SRF= 0.90207 0.55352 V21M TOT/SRF= 0.75024 -0.02919 0.30002 -0.35969 0.90207 1.41742 0.00000 0.00000 -0.35969 -0.89283 0.75024 0.00000 0.07772 0.00000 0.90207 0.75024 0.59281 0.00000 0.00000 -1.49513 MAIN DIRECTIONS OF THE EFG 0.7398 1.0000 0.4866 0.2096 -0.8111 1.0000 1.0000 -0.5699 -0.5695 :ANG004: ANGLE WITH OLD X-AXIS = 56.4 :ETA004: ASYMM. ETA = 0.89604 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.216146865 -3.430369796 9.623004719 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.382067532 -40.055887935 -30.559426868 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.500546332 -16.995443245 -26.334144608 32.984351641 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733458E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733458E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087874E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087874E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9160333E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9160333E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8139183E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8139183E-03 :DEN : DENSITY INTEGRAL = -29861.91611532 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92173 -0.92173 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31480 -0.31480 :VZERO:v0,v0c,v0x -1.81603 -0.92173 -0.89430 v5,v5c,v5x -1.81603 -0.92173 -0.89430 :VZERY:v0,v0c,v0x -1.23969 -0.31480 -0.92489 v5,v5c,v5x -1.23969 -0.31480 -0.92489 :VZERX:v0,v0c,v0x -1.85388 -0.95667 -0.89722 v5,v5c,v5x -1.85388 -0.95667 -0.89722 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5258 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 184 LOCAL ORBITAL :E1_0001: E( 1)= -1.7880 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 183 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 112 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6845 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 186 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3677 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 193 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 101 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6017 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 193 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6034 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 194 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4701619 -3.4698402 -3.4695436 -3.4692387 -1.7500050 :EIG00006: -1.7496749 -1.7452187 -1.7449122 -1.7348618 -1.7346405 :EIG00011: -1.7319721 -1.7301297 -1.7172227 -1.7147447 -1.7144379 :EIG00016: -1.7118636 -1.6525917 -1.6464203 -1.6449148 -1.6418649 :EIG00021: -0.7232567 -0.6789117 -0.6739435 -0.6598359 -0.6569243 :EIG00026: -0.6526990 -0.6378199 -0.6346809 -0.6219135 -0.6178840 :EIG00031: -0.6050595 -0.6032069 -0.4586099 -0.4569189 -0.4539395 :EIG00036: -0.4506171 -0.4391660 -0.4321442 -0.4301020 -0.4276641 :EIG00041: -0.4251502 -0.3979088 -0.3786820 -0.3765673 0.2628622 :EIG00046: 0.2636233 0.2749770 0.2883951 0.3220451 0.3242370 :EIG00051: 0.3265295 0.3512927 0.3529974 0.3567020 0.3612255 :EIG00056: 0.3640183 0.3748811 0.3795284 0.3854780 0.3903385 :EIG00061: 0.3952724 0.3982115 0.4059070 0.4258159 0.4463115 :EIG00066: 0.4507465 0.4537286 0.4666846 0.4717457 0.4741786 :EIG00071: 0.4911824 0.5031324 0.5074985 0.5100256 0.5155041 :EIG00076: 0.5198815 0.5318619 0.5421372 0.5468859 0.5503858 :EIG00081: 0.7719965 0.7752503 0.7807169 0.7973716 0.8554654 :EIG00086: 0.8655506 0.8794608 0.8838274 0.8910006 0.8921718 :EIG00091: 0.8953030 0.8959492 0.9012908 0.9025769 0.9047738 :EIG00096: 0.9106392 0.9124732 0.9152078 0.9175522 0.9203378 :EIG00101: 0.9205668 0.9226140 0.9237834 0.9256658 0.9261308 :EIG00106: 0.9294437 0.9318296 0.9320058 0.9336416 0.9349602 :EIG00111: 0.9354412 0.9367031 0.9379775 0.9408710 0.9416736 :EIG00116: 0.9426581 0.9442296 0.9465256 0.9488380 0.9562872 :EIG00121: 0.9574421 0.9706054 0.9785932 0.9802301 0.9875478 :EIG00126: 0.9973251 0.9981311 1.0031471 1.0155139 1.0241025 :EIG00131: 1.0615764 1.0708037 1.0829773 1.0844866 1.0888199 :EIG00136: 1.0959194 1.1121196 1.1208079 1.1396915 1.1682721 :EIG00141: 1.1741395 1.1854032 1.1870989 1.1897108 1.1984683 :EIG00146: 1.2024677 1.2134278 1.2178091 1.2202870 1.3605599 :EIG00151: 1.4330204 1.4346165 1.4929219 1.5251502 1.5647830 :EIG00156: 1.6579664 1.6630897 1.6922651 1.6976863 1.6988369 :EIG00161: 1.7074797 1.7125502 1.7271766 1.7558547 1.7775684 :EIG00166: 1.7824193 1.7872715 1.7910345 1.8018301 1.8268669 :EIG00171: 1.8411052 1.8625650 1.8735981 1.8864779 1.9159816 :EIG00176: 1.9336659 1.9500823 1.9567178 1.9665307 1.9915823 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.540676 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4782 0.0375 1.9805 1.9821 1.9830 0.2420 0.2720 0.4951 0.2876 0.1815 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4386 5.7788 -1.7149 0.0502 -0.5983 0.0056 -0.5888 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: 0.0852 0.3590 0.1667 0.3689 1.4280 0.6197 0.0319 0.3988 QXX QXY QYY QZZ UP TO R :VZZ001: -1.67692 1.99333 -1.35016 3.02708 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691845 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2206 0.3682 0.1682 1.7425 1.7391 1.7390 0.0639 0.0805 0.0677 0.0757 0.0804 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6388 4.9430 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4494 0.2776 0.4550 0.3540 0.4335 0.1634 0.4657 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48811 -9.61967 1.68449 1.80362 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732670 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0050 0.0171 0.0041 1.3393 1.3298 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6910 -0.6233 0.0427 -0.8102 0.0065 -1.2708 0.0018 -1.5263 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: 0.0141 0.3962 3.9623 0.4083 0.0106 0.6076 0.0023 0.5789 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55837 0.08612 -0.02300 0.58137 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729442 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3360 1.3362 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6254 0.0398 -0.8226 0.0061 -1.2967 0.0017 -1.5555 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: 0.0142 0.3925 3.9642 0.4095 0.0097 0.5919 0.0021 0.5599 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06793 -0.42944 -0.45722 0.38929 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.063171 :SUM : SUM OF EIGENVALUES = -75.078939932 :XSUM : SUM OF EIGENVALUES = -107.148013350 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.23887230825 Phidc= 5.3778891135 Eimp-TrlogGimp= 2.29547106329 Tr(Sigma*G)/2-Phidc= -4.13901680525 = 8.73511975413 sum_i Sigma_oo(i)*n(i)/2= 4.40470293041 *n/2= 4.69765054309 :EORB -1.21684860323 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638715053 Ry :2S 001: 2S -38.327725342 Ry :2PP001: 2P* -31.796080095 Ry :2P 001: 2P -31.372010597 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 10.993298451 1.055531654 -10.942507198 0.000000000 :1S 002: 1S -2844.609019727 Ry :2S 002: 2S -451.593860045 Ry :2PP002: 2P* -425.808119786 Ry :2P 002: 2P -395.442789075 Ry :3S 002: 3S -95.598170808 Ry :3PP002: 3P* -84.732234142 Ry :3P 002: 3P -78.813719094 Ry :3DD002: 3D* -59.792013943 Ry :3D 002: 3D -58.525843848 Ry :4S 002: 4S -18.303306962 Ry :4PP002: 4P* -14.306461666 Ry :4P 002: 4P -13.048649055 Ry :4DD002: 4D* -6.500128365 Ry :4D 002: 4D -6.281991252 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.592506639 11.483526085 23.985204564 0.000000000 :1S 003: 1S -36.453139249 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.657968292 5.813946932 7.660380560 -15.988632572 :1S 004: 1S -36.456194113 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838152 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.607958 0.000000 8473.912955 8571.520912 :RTO002: 2 491.084384 0.000000 537553.491609 538044.575993 :RTO003: 3 14.975338 0.000000 304.060015 319.035353 :RTO004: 4 14.969070 0.000000 304.061431 319.030502 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3673723 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5406757 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902268 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326703 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294423 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.05720 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3079888 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5412621 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901734 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326684 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294494 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005055 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000531 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000165 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000288 :DIS : CHARGE DISTANCE ( 0.0005055 for atom 1 spin 1) 0.0001265 :BIG check (qbig,qrms,qtot) 0.169D-03 0.161D-03 0.127D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.531531770101630E-010 20 :PLANE: INTERSTITIAL TOTAL 55.61327 DISTAN 0.676D-03 % :CHARG: CLM CHARGE TOTAL 1.27515 DISTAN 0.414D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.227D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 241 :INFO : Bounds 0.232D+00 0.200D+00 0.458D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.274 RED 0.862 PRED 0.272 NEXT 0.218 :INFO : DMIXM and Projections 0.200D+00 0.218D+00 :DIRP : |BROYD|= 0.434D-03 |PRATT|= 0.349D-03 ANGLE= 22.8 DEGREES :DIRB : |BROYD|= 0.103D-02 |PRATT|= 0.920D-03 ANGLE= 44.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3083866 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5411756 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901782 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326669 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294413 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.74267713 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 2.717 -2.375 -1.320 0.000 partial forces :FOR003: 3.ATOM 29.319 -28.572 -6.574 0.000 partial forces :FOR004: 4.ATOM 27.615 -11.181 -18.674 16.996 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.320 0.000 -2.375 partial forces :FCA003: 3.ATOM -6.574 0.000 -28.572 partial forces :FCA004: 4.ATOM -11.181 -18.674 16.996 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.319502479 0.000000000 -2.374838142 partial forces :FGL003: 3.ATOM -6.574222304 0.000000000 -28.572361850 partial forces :FGL004: 4.ATOM -11.181496313 -18.673764048 16.995719069 partial forces ------- LaTiO3.scf0 -------- --------- :ITE264:264. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23792E+00 :EFG001: EFG = -3.49902 *10**21 V / m**2 V20 TOT/SRF= 2.62626 0.06315 V22 TOT/SRF= -0.16602 -0.01008 V22M TOT/SRF= 1.97128 0.02620 V21 TOT/SRF= -0.03368 0.00376 V21M TOT/SRF= -0.28942 -0.01262 -1.68230 1.97128 -0.03368 -3.49902 0.00000 0.00000 1.97128 -1.35025 -0.28942 0.00000 0.44058 0.00000 -0.03368 -0.28942 3.03254 0.00000 0.00000 3.05843 MAIN DIRECTIONS OF THE EFG 1.0000 0.9266 -0.0423 -0.9222 1.0000 -0.0845 -0.0357 0.1237 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.8 :ETA001: ASYMM. ETA = 0.74817 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25898E+00 :EFG002: EFG = -10.88117 *10**21 V / m**2 V20 TOT/SRF= 1.56420 0.00578 V22 TOT/SRF= -2.58753 -0.00711 V22M TOT/SRF= -9.63673 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49063 -9.63673 0.00000 -10.88117 0.00000 0.00000 -9.63673 1.68444 0.00000 0.00000 9.07498 0.00000 0.00000 0.00000 1.80619 0.00000 0.00000 1.80619 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7669 0.0000 0.7669 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66802 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71734E+00 :EFG003: EFG = 1.41630 *10**21 V / m**2 V20 TOT/SRF= 1.22655 0.64274 V22 TOT/SRF= -0.14481 0.10657 V22M TOT/SRF= 0.15684 0.06212 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85296 0.15684 0.00000 -0.92161 0.00000 0.00000 0.15684 -0.56334 0.00000 0.00000 -0.49468 0.00000 0.00000 0.00000 1.41630 0.00000 0.00000 1.41630 MAIN DIRECTIONS OF THE EFG 1.0000 0.4378 0.0000 -0.4378 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.6 :ETA003: ASYMM. ETA = 0.30144 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71687E+00 :EFG004: EFG = -1.49520 *10**21 V / m**2 V20 TOT/SRF= 0.51360 0.15829 V22 TOT/SRF= 0.59721 0.29862 V22M TOT/SRF= -0.35926 0.05890 V21 TOT/SRF= 0.90266 0.55356 V21M TOT/SRF= 0.74983 -0.02921 0.30069 -0.35926 0.90266 1.41830 0.00000 0.00000 -0.35926 -0.89374 0.74983 0.00000 0.07691 0.00000 0.90266 0.74983 0.59305 0.00000 0.00000 -1.49520 MAIN DIRECTIONS OF THE EFG 0.7404 1.0000 0.4861 0.2093 -0.8110 1.0000 1.0000 -0.5707 -0.5692 :ANG004: ANGLE WITH OLD X-AXIS = 56.3 :ETA004: ASYMM. ETA = 0.89713 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.231589106 -3.275937377 9.692969098 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.388363262 -40.072230600 -30.548379449 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.505315705 -17.000892487 -26.334101075 32.988157459 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733650E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733650E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087866E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087866E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9159381E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9159381E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8138229E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8138229E-03 :DEN : DENSITY INTEGRAL = -29861.91714756 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92174 -0.92174 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31482 -0.31482 :VZERO:v0,v0c,v0x -1.81605 -0.92174 -0.89431 v5,v5c,v5x -1.81605 -0.92174 -0.89431 :VZERY:v0,v0c,v0x -1.23972 -0.31482 -0.92489 v5,v5c,v5x -1.23972 -0.31482 -0.92489 :VZERX:v0,v0c,v0x -1.85390 -0.95669 -0.89722 v5,v5c,v5x -1.85390 -0.95669 -0.89722 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5258 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 179 LOCAL ORBITAL :E1_0001: E( 1)= -1.7881 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 177 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6845 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 187 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3677 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 191 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 103 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6017 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 198 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6034 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 191 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4702203 -3.4698986 -3.4696020 -3.4692972 -1.7500724 :EIG00006: -1.7497425 -1.7452869 -1.7449804 -1.7349174 -1.7346949 :EIG00011: -1.7320275 -1.7301858 -1.7172612 -1.7147830 -1.7144774 :EIG00016: -1.7119026 -1.6525689 -1.6463994 -1.6448918 -1.6418419 :EIG00021: -0.7232545 -0.6789099 -0.6739391 -0.6598311 -0.6569173 :EIG00026: -0.6526942 -0.6378201 -0.6346806 -0.6219140 -0.6178796 :EIG00031: -0.6050621 -0.6032043 -0.4585918 -0.4568992 -0.4539189 :EIG00036: -0.4505961 -0.4391446 -0.4321247 -0.4300826 -0.4276441 :EIG00041: -0.4251313 -0.3978930 -0.3786661 -0.3765514 0.2628573 :EIG00046: 0.2636216 0.2749674 0.2883910 0.3220285 0.3242243 :EIG00051: 0.3265140 0.3512931 0.3529974 0.3566993 0.3612252 :EIG00056: 0.3640193 0.3748842 0.3795258 0.3854785 0.3903390 :EIG00061: 0.3952739 0.3982116 0.4059072 0.4258206 0.4463167 :EIG00066: 0.4507463 0.4537331 0.4666898 0.4717533 0.4741822 :EIG00071: 0.4911891 0.5031375 0.5075037 0.5100240 0.5154995 :EIG00076: 0.5198800 0.5318635 0.5421376 0.5468869 0.5503850 :EIG00081: 0.7719708 0.7752201 0.7806830 0.7973358 0.8554384 :EIG00086: 0.8655313 0.8794536 0.8838039 0.8910158 0.8921576 :EIG00091: 0.8952998 0.8959480 0.9013048 0.9025754 0.9047949 :EIG00096: 0.9106578 0.9124862 0.9152288 0.9175744 0.9203590 :EIG00101: 0.9205898 0.9226353 0.9238029 0.9256697 0.9261507 :EIG00106: 0.9294620 0.9318484 0.9320264 0.9336499 0.9349808 :EIG00111: 0.9354596 0.9367133 0.9379989 0.9408874 0.9416907 :EIG00116: 0.9426754 0.9442495 0.9465415 0.9488347 0.9562786 :EIG00121: 0.9574544 0.9706072 0.9785692 0.9802084 0.9875185 :EIG00126: 0.9973175 0.9981356 1.0031431 1.0154937 1.0241169 :EIG00131: 1.0615866 1.0708184 1.0829929 1.0844577 1.0888224 :EIG00136: 1.0959262 1.1121213 1.1208079 1.1396943 1.1682886 :EIG00141: 1.1741585 1.1853701 1.1871074 1.1896749 1.1984593 :EIG00146: 1.2024538 1.2134399 1.2178208 1.2203020 1.3605667 :EIG00151: 1.4330301 1.4346251 1.4929305 1.5251582 1.5647916 :EIG00156: 1.6579771 1.6630978 1.6922681 1.6976877 1.6988410 :EIG00161: 1.7074837 1.7125539 1.7271846 1.7558546 1.7775654 :EIG00166: 1.7824242 1.7872699 1.7910389 1.8018262 1.8268669 :EIG00171: 1.8411062 1.8625701 1.8736038 1.8864822 1.9159844 :EIG00176: 1.9336699 1.9500858 1.9567216 1.9665361 1.9915837 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.544480 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4821 0.0375 1.9805 1.9820 1.9830 0.2431 0.2723 0.4959 0.2878 0.1831 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4386 5.7787 -1.7150 0.0502 -0.5983 0.0056 -0.5888 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: 0.0852 0.3574 0.1667 0.3700 1.4319 0.6206 0.0319 0.3990 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66245 1.99046 -1.35142 3.01387 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691838 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1682 1.7425 1.7391 1.7390 0.0639 0.0804 0.0677 0.0757 0.0804 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6388 4.9429 -0.4497 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4495 0.2776 0.4548 0.3540 0.4338 0.1635 0.4653 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48564 -9.61916 1.68192 1.80372 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732547 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0048 0.0172 0.0041 1.3393 1.3297 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6909 -0.6233 0.0427 -0.8101 0.0065 -1.2708 0.0018 -1.5264 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: 0.0141 0.3961 3.9621 0.4084 0.0107 0.6082 0.0023 0.5795 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55925 0.08618 -0.02050 0.57975 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729379 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3360 1.3361 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6254 0.0398 -0.8226 0.0061 -1.2967 0.0017 -1.5556 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: 0.0142 0.3925 3.9642 0.4094 0.0097 0.5925 0.0021 0.5608 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06726 -0.43062 -0.45568 0.38842 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.081408 :SUM : SUM OF EIGENVALUES = -75.064617563 :XSUM : SUM OF EIGENVALUES = -107.141921675 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24075888696 Phidc= 5.37536236969 Eimp-TrlogGimp= 2.27160671212 Tr(Sigma*G)/2-Phidc= -4.13460348273 = 8.73630767511 sum_i Sigma_oo(i)*n(i)/2= 4.40657307658 *n/2= 4.69608195268 :EORB -1.21555111023 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638766276 Ry :2S 001: 2S -38.327797082 Ry :2PP001: 2P* -31.796149782 Ry :2P 001: 2P -31.372080405 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.051226728 0.906693628 -11.013969259 0.000000000 :1S 002: 1S -2844.608987235 Ry :2S 002: 2S -451.593829367 Ry :2PP002: 2P* -425.808088743 Ry :2P 002: 2P -395.442758164 Ry :3S 002: 3S -95.598143141 Ry :3PP002: 3P* -84.732206325 Ry :3P 002: 3P -78.813691426 Ry :3DD002: 3D* -59.791985880 Ry :3D 002: 3D -58.525815837 Ry :4S 002: 4S -18.303281843 Ry :4PP002: 4P* -14.306436577 Ry :4P 002: 4P -13.048624038 Ry :4DD002: 4D* -6.500103443 Ry :4D 002: 4D -6.281966365 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.593236647 11.494026544 23.980983907 0.000000000 :1S 003: 1S -36.453138021 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.668473822 5.818970760 7.667873660 -15.995474599 :1S 004: 1S -36.456205643 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838152 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.608413 0.000000 8473.912759 8571.521172 :RTO002: 2 491.077759 0.000000 537553.490932 538044.568691 :RTO003: 3 14.975054 0.000000 304.060021 319.035075 :RTO004: 4 14.968819 0.000000 304.061432 319.030252 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3705132 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5444795 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902191 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7325473 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293788 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.07453 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3083866 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5411756 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901782 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326669 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294413 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027951 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000732 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001554 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000883 :DIS : CHARGE DISTANCE ( 0.0027951 for atom 1 spin 1) 0.0006400 :BIG check (qbig,qrms,qtot) 0.932D-03 0.886D-03 0.640D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.269971294690127E-008 20 :PLANE: INTERSTITIAL TOTAL 55.61447 DISTAN 0.405D-02 % :CHARG: CLM CHARGE TOTAL 1.27515 DISTAN 0.221D-01 % :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.228D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 242 :INFO : Bounds 0.100D+00 0.200D+00 0.224D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.279 RED 5.435 PRED 0.218 NEXT 0.045 :INFO : DMIXM and Projections 0.100D+00 0.447D-01 :DIRP : |BROYD|= 0.404D-03 |PRATT|= 0.105D-02 ANGLE= 28.1 DEGREES :DIRB : |BROYD|= 0.940D-03 |PRATT|= 0.250D-02 ANGLE= 50.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3080536 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5412573 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901697 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326659 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294468 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.72586820 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 2.713 -2.369 -1.321 0.000 partial forces :FOR003: 3.ATOM 29.323 -28.578 -6.567 0.000 partial forces :FOR004: 4.ATOM 27.608 -11.182 -18.666 16.993 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.321 0.000 -2.369 partial forces :FCA003: 3.ATOM -6.567 0.000 -28.578 partial forces :FCA004: 4.ATOM -11.182 -18.666 16.993 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.321000161 0.000000000 -2.369243749 partial forces :FGL003: 3.ATOM -6.567395542 0.000000000 -28.578204056 partial forces :FGL004: 4.ATOM -11.181921727 -18.666227415 16.992682860 partial forces ------- LaTiO3.scf0 -------- --------- :ITE265:265. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23794E+00 :EFG001: EFG = -3.49688 *10**21 V / m**2 V20 TOT/SRF= 2.62453 0.06311 V22 TOT/SRF= -0.16551 -0.01007 V22M TOT/SRF= 1.97017 0.02618 V21 TOT/SRF= -0.03359 0.00377 V21M TOT/SRF= -0.28931 -0.01263 -1.68079 1.97017 -0.03359 -3.49688 0.00000 0.00000 1.97017 -1.34976 -0.28931 0.00000 0.44045 0.00000 -0.03359 -0.28931 3.03055 0.00000 0.00000 3.05643 MAIN DIRECTIONS OF THE EFG 1.0000 0.9268 -0.0423 -0.9224 1.0000 -0.0846 -0.0357 0.1237 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.9 :ETA001: ASYMM. ETA = 0.74809 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25896E+00 :EFG002: EFG = -10.88085 *10**21 V / m**2 V20 TOT/SRF= 1.56390 0.00578 V22 TOT/SRF= -2.58768 -0.00711 V22M TOT/SRF= -9.63655 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49060 -9.63655 0.00000 -10.88085 0.00000 0.00000 -9.63655 1.68476 0.00000 0.00000 9.07501 0.00000 0.00000 0.00000 1.80584 0.00000 0.00000 1.80584 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7669 0.0000 0.7669 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66807 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71733E+00 :EFG003: EFG = 1.41482 *10**21 V / m**2 V20 TOT/SRF= 1.22527 0.64268 V22 TOT/SRF= -0.14578 0.10656 V22M TOT/SRF= 0.15700 0.06212 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85319 0.15700 0.00000 -0.92165 0.00000 0.00000 0.15700 -0.56163 0.00000 0.00000 -0.49316 0.00000 0.00000 0.00000 1.41482 0.00000 0.00000 1.41482 MAIN DIRECTIONS OF THE EFG 1.0000 0.4361 0.0000 -0.4361 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.6 :ETA003: ASYMM. ETA = 0.30286 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71687E+00 :EFG004: EFG = -1.49510 *10**21 V / m**2 V20 TOT/SRF= 0.51341 0.15828 V22 TOT/SRF= 0.59650 0.29859 V22M TOT/SRF= -0.35965 0.05890 V21 TOT/SRF= 0.90204 0.55352 V21M TOT/SRF= 0.75020 -0.02920 0.30008 -0.35965 0.90204 1.41742 0.00000 0.00000 -0.35965 -0.89292 0.75020 0.00000 0.07768 0.00000 0.90204 0.75020 0.59284 0.00000 0.00000 -1.49510 MAIN DIRECTIONS OF THE EFG 0.7399 1.0000 0.4865 0.2095 -0.8110 1.0000 1.0000 -0.5699 -0.5695 :ANG004: ANGLE WITH OLD X-AXIS = 56.4 :ETA004: ASYMM. ETA = 0.89609 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.247458488 -3.410990999 9.663102289 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.380803467 -40.053270507 -30.560773545 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.500191936 -16.993704028 -26.333724806 32.985094019 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733487E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733487E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087874E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087874E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9160410E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9160410E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8139112E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8139112E-03 :DEN : DENSITY INTEGRAL = -29861.91573104 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92173 -0.92173 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31480 -0.31480 :VZERO:v0,v0c,v0x -1.81603 -0.92173 -0.89430 v5,v5c,v5x -1.81603 -0.92173 -0.89430 :VZERY:v0,v0c,v0x -1.23969 -0.31480 -0.92489 v5,v5c,v5x -1.23969 -0.31480 -0.92489 :VZERX:v0,v0c,v0x -1.85389 -0.95667 -0.89722 v5,v5c,v5x -1.85389 -0.95667 -0.89722 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5258 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 183 LOCAL ORBITAL :E1_0001: E( 1)= -1.7880 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 180 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6845 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 183 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3677 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 191 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6017 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 193 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6034 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 193 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4701662 -3.4698445 -3.4695478 -3.4692430 -1.7500127 :EIG00006: -1.7496827 -1.7452266 -1.7449200 -1.7348668 -1.7346448 :EIG00011: -1.7319774 -1.7301346 -1.7172215 -1.7147442 -1.7144365 :EIG00016: -1.7118625 -1.6525913 -1.6464200 -1.6449145 -1.6418646 :EIG00021: -0.7232584 -0.6789131 -0.6739446 -0.6598370 -0.6569250 :EIG00026: -0.6527000 -0.6378220 -0.6346827 -0.6219155 -0.6178849 :EIG00031: -0.6050618 -0.6032080 -0.4586099 -0.4569186 -0.4539391 :EIG00036: -0.4506167 -0.4391656 -0.4321440 -0.4301019 -0.4276638 :EIG00041: -0.4251500 -0.3979091 -0.3786823 -0.3765676 0.2628607 :EIG00046: 0.2636217 0.2749750 0.2883946 0.3220420 0.3242354 :EIG00051: 0.3265269 0.3512912 0.3529958 0.3567001 0.3612240 :EIG00056: 0.3640171 0.3748804 0.3795269 0.3854768 0.3903371 :EIG00061: 0.3952716 0.3982103 0.4059052 0.4258155 0.4463109 :EIG00066: 0.4507458 0.4537276 0.4666835 0.4717452 0.4741772 :EIG00071: 0.4911815 0.5031312 0.5074973 0.5100234 0.5155016 :EIG00076: 0.5198792 0.5318600 0.5421353 0.5468844 0.5503838 :EIG00081: 0.7719954 0.7752482 0.7807134 0.7973683 0.8554628 :EIG00086: 0.8655491 0.8794603 0.8838251 0.8910009 0.8921696 :EIG00091: 0.8953020 0.8959483 0.9012909 0.9025756 0.9047741 :EIG00096: 0.9106393 0.9124730 0.9152081 0.9175525 0.9203381 :EIG00101: 0.9205672 0.9226143 0.9237837 0.9256654 0.9261310 :EIG00106: 0.9294437 0.9318297 0.9320060 0.9336408 0.9349604 :EIG00111: 0.9354413 0.9367029 0.9379778 0.9408710 0.9416736 :EIG00116: 0.9426582 0.9442298 0.9465256 0.9488376 0.9562863 :EIG00121: 0.9574420 0.9706052 0.9785903 0.9802274 0.9875456 :EIG00126: 0.9973241 0.9981309 1.0031461 1.0155125 1.0241027 :EIG00131: 1.0615763 1.0708036 1.0829777 1.0844851 1.0888197 :EIG00136: 1.0959189 1.1121189 1.1208078 1.1396909 1.1682723 :EIG00141: 1.1741400 1.1853991 1.1870982 1.1897061 1.1984671 :EIG00146: 1.2024666 1.2134277 1.2178088 1.2202870 1.3605593 :EIG00151: 1.4330203 1.4346161 1.4929215 1.5251498 1.5647829 :EIG00156: 1.6579662 1.6630889 1.6922645 1.6976857 1.6988365 :EIG00161: 1.7074794 1.7125499 1.7271763 1.7558536 1.7775670 :EIG00166: 1.7824191 1.7872706 1.7910343 1.8018293 1.8268662 :EIG00171: 1.8411052 1.8625648 1.8735979 1.8864773 1.9159815 :EIG00176: 1.9336659 1.9500824 1.9567180 1.9665307 1.9915820 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.544476 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4820 0.0375 1.9805 1.9821 1.9830 0.2430 0.2723 0.4958 0.2878 0.1831 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4386 5.7789 -1.7149 0.0502 -0.5983 0.0056 -0.5888 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: 0.0852 0.3574 0.1667 0.3700 1.4317 0.6206 0.0319 0.3990 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66308 1.99056 -1.35127 3.01436 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691933 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2206 0.3682 0.1683 1.7425 1.7391 1.7390 0.0639 0.0804 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6388 4.9430 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4495 0.2776 0.4548 0.3540 0.4338 0.1635 0.4653 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48573 -9.61907 1.68235 1.80338 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732557 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0049 0.0172 0.0041 1.3393 1.3297 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6909 -0.6233 0.0427 -0.8102 0.0065 -1.2708 0.0018 -1.5263 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: 0.0141 0.3961 3.9622 0.4084 0.0107 0.6082 0.0023 0.5795 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55884 0.08623 -0.01990 0.57874 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729379 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3360 1.3361 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6254 0.0398 -0.8226 0.0061 -1.2967 0.0017 -1.5555 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: 0.0142 0.3925 3.9642 0.4094 0.0097 0.5925 0.0021 0.5608 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06691 -0.43065 -0.45513 0.38822 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.081004 :SUM : SUM OF EIGENVALUES = -75.063999485 :XSUM : SUM OF EIGENVALUES = -107.140892393 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24075888696 Phidc= 5.37536236969 Eimp-TrlogGimp= 2.27160671212 Tr(Sigma*G)/2-Phidc= -4.13460348273 = 8.73630767511 sum_i Sigma_oo(i)*n(i)/2= 4.40657307658 *n/2= 4.69608195268 :EORB -1.21555111023 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638725259 Ry :2S 001: 2S -38.327732848 Ry :2PP001: 2P* -31.796087924 Ry :2P 001: 2P -31.372018404 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.028416334 1.037564312 -10.979500314 0.000000000 :1S 002: 1S -2844.609016249 Ry :2S 002: 2S -451.593856834 Ry :2PP002: 2P* -425.808116497 Ry :2P 002: 2P -395.442785814 Ry :3S 002: 3S -95.598168590 Ry :3PP002: 3P* -84.732231874 Ry :3P 002: 3P -78.813716882 Ry :3DD002: 3D* -59.792011574 Ry :3D 002: 3D -58.525841497 Ry :4S 002: 4S -18.303306078 Ry :4PP002: 4P* -14.306460830 Ry :4P 002: 4P -13.048648290 Ry :4DD002: 4D* -6.500127704 Ry :4D 002: 4D -6.281990610 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.592659086 11.482654868 23.985790678 0.000000000 :1S 003: 1S -36.453143375 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.657661359 5.813217553 7.660211098 -15.988620798 :1S 004: 1S -36.456200777 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838152 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.608178 0.000000 8473.912989 8571.521167 :RTO002: 2 491.083578 0.000000 537553.491323 538044.574901 :RTO003: 3 14.974997 0.000000 304.060018 319.035016 :RTO004: 4 14.968813 0.000000 304.061433 319.030246 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3705662 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5444761 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903142 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7325571 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293792 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.07499 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3080536 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5412573 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901697 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326659 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294468 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027452 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001214 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001464 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000954 :DIS : CHARGE DISTANCE ( 0.0027452 for atom 1 spin 1) 0.0006408 :BIG check (qbig,qrms,qtot) 0.915D-03 0.871D-03 0.641D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.246126261163389E-008 20 :PLANE: INTERSTITIAL TOTAL 55.61331 DISTAN 0.401D-02 % :CHARG: CLM CHARGE TOTAL 1.27515 DISTAN 0.217D-01 % :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.228D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 243 :INFO : Bounds 0.102D+00 0.200D+00 0.226D+01 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 2.280 RED 0.982 PRED 0.045 NEXT 0.044 :INFO : DMIXM and Projections 0.102D+00 0.442D-01 :DIRP : |BROYD|= 0.152D-03 |PRATT|= 0.106D-02 ANGLE= 152.3 DEGREES :DIRB : |BROYD|= 0.450D-03 |PRATT|= 0.250D-02 ANGLE= 139.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3082996 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5412135 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901510 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326675 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294465 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.72617419 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 2.714 -2.373 -1.316 0.000 partial forces :FOR003: 3.ATOM 29.317 -28.571 -6.575 0.000 partial forces :FOR004: 4.ATOM 27.615 -11.180 -18.674 16.996 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.316 0.000 -2.373 partial forces :FCA003: 3.ATOM -6.575 0.000 -28.571 partial forces :FCA004: 4.ATOM -11.180 -18.674 16.996 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.316398025 0.000000000 -2.373426687 partial forces :FGL003: 3.ATOM -6.574982867 0.000000000 -28.570615639 partial forces :FGL004: 4.ATOM -11.180486475 -18.673513708 16.996473221 partial forces ------- LaTiO3.scf0 -------- --------- :ITE266:266. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23794E+00 :EFG001: EFG = -3.49784 *10**21 V / m**2 V20 TOT/SRF= 2.62516 0.06311 V22 TOT/SRF= -0.16568 -0.01007 V22M TOT/SRF= 1.97075 0.02618 V21 TOT/SRF= -0.03351 0.00376 V21M TOT/SRF= -0.28935 -0.01262 -1.68132 1.97075 -0.03351 -3.49784 0.00000 0.00000 1.97075 -1.34995 -0.28935 0.00000 0.44069 0.00000 -0.03351 -0.28935 3.03127 0.00000 0.00000 3.05715 MAIN DIRECTIONS OF THE EFG 1.0000 0.9268 -0.0422 -0.9223 1.0000 -0.0845 -0.0357 0.1237 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.9 :ETA001: ASYMM. ETA = 0.74802 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25896E+00 :EFG002: EFG = -10.88090 *10**21 V / m**2 V20 TOT/SRF= 1.56382 0.00578 V22 TOT/SRF= -2.58787 -0.00711 V22M TOT/SRF= -9.63660 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49074 -9.63660 0.00000 -10.88090 0.00000 0.00000 -9.63660 1.68500 0.00000 0.00000 9.07516 0.00000 0.00000 0.00000 1.80574 0.00000 0.00000 1.80574 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7669 0.0000 0.7669 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66809 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71734E+00 :EFG003: EFG = 1.41540 *10**21 V / m**2 V20 TOT/SRF= 1.22577 0.64270 V22 TOT/SRF= -0.14552 0.10656 V22M TOT/SRF= 0.15698 0.06212 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85322 0.15698 0.00000 -0.92175 0.00000 0.00000 0.15698 -0.56218 0.00000 0.00000 -0.49365 0.00000 0.00000 0.00000 1.41540 0.00000 0.00000 1.41540 MAIN DIRECTIONS OF THE EFG 1.0000 0.4366 0.0000 -0.4366 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.6 :ETA003: ASYMM. ETA = 0.30246 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71687E+00 :EFG004: EFG = -1.49510 *10**21 V / m**2 V20 TOT/SRF= 0.51355 0.15829 V22 TOT/SRF= 0.59671 0.29860 V22M TOT/SRF= -0.35947 0.05890 V21 TOT/SRF= 0.90218 0.55353 V21M TOT/SRF= 0.75010 -0.02920 0.30021 -0.35947 0.90218 1.41770 0.00000 0.00000 -0.35947 -0.89321 0.75010 0.00000 0.07741 0.00000 0.90218 0.75010 0.59299 0.00000 0.00000 -1.49510 MAIN DIRECTIONS OF THE EFG 0.7399 1.0000 0.4863 0.2095 -0.8109 1.0000 1.0000 -0.5701 -0.5694 :ANG004: ANGLE WITH OLD X-AXIS = 56.4 :ETA004: ASYMM. ETA = 0.89645 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.369260683 -3.353005828 9.812182174 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.384303056 -40.048660823 -30.572581845 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.507019734 -16.993183265 -26.339858737 32.989883438 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733530E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733530E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087893E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087893E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9160058E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9160058E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8139002E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8139002E-03 :DEN : DENSITY INTEGRAL = -29861.91442998 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92174 -0.92174 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31481 -0.31481 :VZERO:v0,v0c,v0x -1.81605 -0.92174 -0.89431 v5,v5c,v5x -1.81605 -0.92174 -0.89431 :VZERY:v0,v0c,v0x -1.23970 -0.31481 -0.92489 v5,v5c,v5x -1.23970 -0.31481 -0.92489 :VZERX:v0,v0c,v0x -1.85390 -0.95668 -0.89722 v5,v5c,v5x -1.85390 -0.95668 -0.89722 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5258 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 180 LOCAL ORBITAL :E1_0001: E( 1)= -1.7881 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 179 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6845 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 188 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3677 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 189 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6017 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 191 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6034 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 193 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4701997 -3.4698779 -3.4695813 -3.4692765 -1.7500457 :EIG00006: -1.7497157 -1.7452600 -1.7449534 -1.7348979 -1.7346756 :EIG00011: -1.7320084 -1.7301662 -1.7172493 -1.7147717 -1.7144648 :EIG00016: -1.7118906 -1.6525881 -1.6464178 -1.6449112 -1.6418614 :EIG00021: -0.7232544 -0.6789094 -0.6739410 -0.6598334 -0.6569210 :EIG00026: -0.6526963 -0.6378180 -0.6346787 -0.6219121 -0.6178815 :EIG00031: -0.6050583 -0.6032046 -0.4586060 -0.4569150 -0.4539354 :EIG00036: -0.4506130 -0.4391617 -0.4321403 -0.4300981 -0.4276600 :EIG00041: -0.4251464 -0.3979055 -0.3786787 -0.3765639 0.2628616 :EIG00046: 0.2636240 0.2749745 0.2883935 0.3220386 0.3242317 :EIG00051: 0.3265234 0.3512939 0.3529985 0.3567021 0.3612269 :EIG00056: 0.3640193 0.3748826 0.3795282 0.3854793 0.3903399 :EIG00061: 0.3952739 0.3982128 0.4059086 0.4258178 0.4463143 :EIG00066: 0.4507472 0.4537317 0.4666882 0.4717496 0.4741819 :EIG00071: 0.4911864 0.5031359 0.5075020 0.5100271 0.5155046 :EIG00076: 0.5198830 0.5318645 0.5421394 0.5468881 0.5503875 :EIG00081: 0.7719799 0.7752314 0.7806957 0.7973490 0.8554474 :EIG00086: 0.8655359 0.8794524 0.8838109 0.8910028 0.8921590 :EIG00091: 0.8952954 0.8959425 0.9012916 0.9025703 0.9047774 :EIG00096: 0.9106419 0.9124731 0.9152115 0.9175562 0.9203419 :EIG00101: 0.9205713 0.9226178 0.9237863 0.9256613 0.9261336 :EIG00106: 0.9294458 0.9318319 0.9320092 0.9336389 0.9349634 :EIG00111: 0.9354434 0.9367012 0.9379810 0.9408725 0.9416757 :EIG00116: 0.9426599 0.9442327 0.9465268 0.9488305 0.9562775 :EIG00121: 0.9574428 0.9706010 0.9785765 0.9802146 0.9875286 :EIG00126: 0.9973171 0.9981294 1.0031415 1.0154995 1.0241060 :EIG00131: 1.0615797 1.0708079 1.0829812 1.0844681 1.0888167 :EIG00136: 1.0959195 1.1121170 1.1208036 1.1396881 1.1682758 :EIG00141: 1.1741442 1.1853824 1.1870998 1.1896883 1.1984602 :EIG00146: 1.2024570 1.2134299 1.2178113 1.2202901 1.3605621 :EIG00151: 1.4330243 1.4346195 1.4929249 1.5251530 1.5647858 :EIG00156: 1.6579701 1.6630929 1.6922660 1.6976863 1.6988379 :EIG00161: 1.7074810 1.7125513 1.7271797 1.7558545 1.7775671 :EIG00166: 1.7824210 1.7872699 1.7910364 1.8018275 1.8268657 :EIG00171: 1.8411043 1.8625662 1.8735996 1.8864783 1.9159817 :EIG00176: 1.9336667 1.9500844 1.9567190 1.9665338 1.9915822 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.544419 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4821 0.0375 1.9805 1.9820 1.9830 0.2430 0.2723 0.4958 0.2878 0.1831 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4386 5.7787 -1.7150 0.0502 -0.5983 0.0056 -0.5888 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: 0.0852 0.3574 0.1667 0.3700 1.4318 0.6206 0.0319 0.3990 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66301 1.99059 -1.35134 3.01435 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691872 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1683 1.7425 1.7391 1.7390 0.0639 0.0804 0.0677 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6388 4.9429 -0.4497 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4495 0.2776 0.4548 0.3540 0.4338 0.1635 0.4653 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48567 -9.61908 1.68222 1.80345 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732558 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0048 0.0172 0.0041 1.3393 1.3297 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6909 -0.6233 0.0427 -0.8102 0.0065 -1.2708 0.0018 -1.5264 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: 0.0141 0.3961 3.9621 0.4084 0.0107 0.6082 0.0023 0.5795 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55904 0.08622 -0.02020 0.57924 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729383 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3360 1.3361 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6254 0.0398 -0.8226 0.0061 -1.2967 0.0017 -1.5556 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: 0.0142 0.3925 3.9642 0.4094 0.0097 0.5925 0.0021 0.5608 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06705 -0.43063 -0.45538 0.38833 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.081269 :SUM : SUM OF EIGENVALUES = -75.064475499 :XSUM : SUM OF EIGENVALUES = -107.141500414 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24075888696 Phidc= 5.37536236969 Eimp-TrlogGimp= 2.27160671212 Tr(Sigma*G)/2-Phidc= -4.13460348273 = 8.73630767511 sum_i Sigma_oo(i)*n(i)/2= 4.40657307658 *n/2= 4.69608195268 :EORB -1.21555111023 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638789195 Ry :2S 001: 2S -38.327784863 Ry :2PP001: 2P* -31.796141403 Ry :2P 001: 2P -31.372071784 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.155254162 0.986669636 -11.111533578 0.000000000 :1S 002: 1S -2844.609005905 Ry :2S 002: 2S -451.593846177 Ry :2PP002: 2P* -425.808105829 Ry :2P 002: 2P -395.442775148 Ry :3S 002: 3S -95.598159177 Ry :3PP002: 3P* -84.732222398 Ry :3P 002: 3P -78.813707495 Ry :3DD002: 3D* -59.792001929 Ry :3D 002: 3D -58.525831882 Ry :4S 002: 4S -18.303300022 Ry :4PP002: 4P* -14.306454976 Ry :4P 002: 4P -13.048642697 Ry :4DD002: 4D* -6.500122570 Ry :4D 002: 4D -6.281985554 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.598287009 11.483336667 23.991703791 0.000000000 :1S 003: 1S -36.453137280 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.660283654 5.813962328 7.663334722 -15.989913353 :1S 004: 1S -36.456197920 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838152 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.608382 0.000000 8473.913146 8571.521527 :RTO002: 2 491.078636 0.000000 537553.490694 538044.569330 :RTO003: 3 14.975171 0.000000 304.060013 319.035184 :RTO004: 4 14.969007 0.000000 304.061423 319.030430 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3705845 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5444187 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902530 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7325580 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7293828 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.07457 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3082996 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5412135 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901510 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326675 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294465 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027258 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000849 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001479 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000882 :DIS : CHARGE DISTANCE ( 0.0027258 for atom 1 spin 1) 0.0006270 :BIG check (qbig,qrms,qtot) 0.909D-03 0.865D-03 0.627D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.214792767070813E-008 20 :PLANE: INTERSTITIAL TOTAL 55.61365 DISTAN 0.396D-02 % :CHARG: CLM CHARGE TOTAL 1.27515 DISTAN 0.215D-01 % :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.228D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 244 :INFO : Bounds 0.103D+00 0.200D+00 0.257D+01 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 2.283 RED 0.992 PRED 0.044 NEXT 0.039 :INFO : DMIXM and Projections 0.103D+00 0.389D-01 :DIRP : |BROYD|= 0.306D-03 |PRATT|= 0.106D-02 ANGLE= 59.7 DEGREES :DIRB : |BROYD|= 0.139D-02 |PRATT|= 0.250D-02 ANGLE= 63.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3077471 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5412841 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902329 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326647 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294408 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.72596554 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 2.700 -2.366 -1.299 0.000 partial forces :FOR003: 3.ATOM 29.314 -28.565 -6.581 0.000 partial forces :FOR004: 4.ATOM 27.619 -11.179 -18.677 17.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.299 0.000 -2.366 partial forces :FCA003: 3.ATOM -6.581 0.000 -28.565 partial forces :FCA004: 4.ATOM -11.179 -18.677 17.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.299351404 0.000000000 -2.366336192 partial forces :FGL003: 3.ATOM -6.580878054 0.000000000 -28.565324156 partial forces :FGL004: 4.ATOM -11.179220937 -18.676524015 16.999970085 partial forces ------- LaTiO3.scf0 -------- --------- :ITE267:267. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23793E+00 :EFG001: EFG = -3.49642 *10**21 V / m**2 V20 TOT/SRF= 2.62452 0.06312 V22 TOT/SRF= -0.16564 -0.01006 V22M TOT/SRF= 1.96972 0.02619 V21 TOT/SRF= -0.03386 0.00376 V21M TOT/SRF= -0.28920 -0.01263 -1.68091 1.96972 -0.03386 -3.49642 0.00000 0.00000 1.96972 -1.34963 -0.28920 0.00000 0.44000 0.00000 -0.03386 -0.28920 3.03053 0.00000 0.00000 3.05642 MAIN DIRECTIONS OF THE EFG 1.0000 0.9267 -0.0423 -0.9223 1.0000 -0.0845 -0.0357 0.1238 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.9 :ETA001: ASYMM. ETA = 0.74831 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25896E+00 :EFG002: EFG = -10.88106 *10**21 V / m**2 V20 TOT/SRF= 1.56432 0.00579 V22 TOT/SRF= -2.58715 -0.00711 V22M TOT/SRF= -9.63666 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49031 -9.63666 0.00000 -10.88106 0.00000 0.00000 -9.63666 1.68399 0.00000 0.00000 9.07474 0.00000 0.00000 0.00000 1.80632 0.00000 0.00000 1.80632 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7669 0.0000 0.7669 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66799 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71733E+00 :EFG003: EFG = 1.41475 *10**21 V / m**2 V20 TOT/SRF= 1.22521 0.64269 V22 TOT/SRF= -0.14559 0.10656 V22M TOT/SRF= 0.15690 0.06212 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85297 0.15690 0.00000 -0.92142 0.00000 0.00000 0.15690 -0.56178 0.00000 0.00000 -0.49333 0.00000 0.00000 0.00000 1.41475 0.00000 0.00000 1.41475 MAIN DIRECTIONS OF THE EFG 1.0000 0.4363 0.0000 -0.4363 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.6 :ETA003: ASYMM. ETA = 0.30259 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71685E+00 :EFG004: EFG = -1.49517 *10**21 V / m**2 V20 TOT/SRF= 0.51327 0.15829 V22 TOT/SRF= 0.59664 0.29860 V22M TOT/SRF= -0.35971 0.05890 V21 TOT/SRF= 0.90220 0.55352 V21M TOT/SRF= 0.75011 -0.02920 0.30030 -0.35971 0.90220 1.41751 0.00000 0.00000 -0.35971 -0.89298 0.75011 0.00000 0.07766 0.00000 0.90220 0.75011 0.59268 0.00000 0.00000 -1.49517 MAIN DIRECTIONS OF THE EFG 0.7401 1.0000 0.4865 0.2094 -0.8113 1.0000 1.0000 -0.5702 -0.5695 :ANG004: ANGLE WITH OLD X-AXIS = 56.4 :ETA004: ASYMM. ETA = 0.89612 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.111389244 -3.384018916 9.528305643 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.386296556 -40.075834072 -30.540242371 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.500538027 -17.003324807 -26.332598597 32.981512357 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733535E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733535E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087809E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087809E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9160147E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9160147E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8138546E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8138546E-03 :DEN : DENSITY INTEGRAL = -29861.92305770 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92172 -0.92172 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31481 -0.31481 :VZERO:v0,v0c,v0x -1.81602 -0.92172 -0.89430 v5,v5c,v5x -1.81602 -0.92172 -0.89430 :VZERY:v0,v0c,v0x -1.23969 -0.31481 -0.92489 v5,v5c,v5x -1.23969 -0.31481 -0.92489 :VZERX:v0,v0c,v0x -1.85387 -0.95666 -0.89721 v5,v5c,v5x -1.85387 -0.95666 -0.89721 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5257 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 183 LOCAL ORBITAL :E1_0001: E( 1)= -1.7880 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 181 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 105 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6845 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 183 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3677 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 185 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.366 E(TOP)= -200.000 2 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6017 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 193 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6034 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 194 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4701415 -3.4698198 -3.4695231 -3.4692183 -1.7499934 :EIG00006: -1.7496633 -1.7452068 -1.7449003 -1.7348440 -1.7346223 :EIG00011: -1.7319542 -1.7301115 -1.7171979 -1.7147202 -1.7144130 :EIG00016: -1.7118385 -1.6525719 -1.6464002 -1.6448948 -1.6418448 :EIG00021: -0.7232657 -0.6789207 -0.6739492 -0.6598411 -0.6569279 :EIG00026: -0.6527046 -0.6378319 -0.6346923 -0.6219245 -0.6178893 :EIG00031: -0.6050733 -0.6032143 -0.4585984 -0.4569051 -0.4539248 :EIG00036: -0.4506017 -0.4391504 -0.4321306 -0.4300885 -0.4276499 :EIG00041: -0.4251372 -0.3978995 -0.3786726 -0.3765579 0.2628530 :EIG00046: 0.2636142 0.2749663 0.2883919 0.3220345 0.3242313 :EIG00051: 0.3265203 0.3512847 0.3529889 0.3566925 0.3612163 :EIG00056: 0.3640126 0.3748776 0.3795207 0.3854703 0.3903304 :EIG00061: 0.3952665 0.3982035 0.4058970 0.4258137 0.4463067 :EIG00066: 0.4507413 0.4537217 0.4666763 0.4717418 0.4741686 :EIG00071: 0.4911756 0.5031241 0.5074907 0.5100127 0.5154898 :EIG00076: 0.5198684 0.5318506 0.5421258 0.5468757 0.5503738 :EIG00081: 0.7720067 0.7752593 0.7807246 0.7973810 0.8554755 :EIG00086: 0.8655633 0.8794731 0.8838391 0.8910159 0.8921856 :EIG00091: 0.8953197 0.8959663 0.9013085 0.9025915 0.9047943 :EIG00096: 0.9106582 0.9124923 0.9152283 0.9175738 0.9203576 :EIG00101: 0.9205881 0.9226348 0.9238039 0.9256850 0.9261524 :EIG00106: 0.9294646 0.9318507 0.9320261 0.9336608 0.9349819 :EIG00111: 0.9354623 0.9367239 0.9379989 0.9408906 0.9416928 :EIG00116: 0.9426787 0.9442505 0.9465459 0.9488551 0.9563018 :EIG00121: 0.9574567 0.9706201 0.9786024 0.9802391 0.9875586 :EIG00126: 0.9973347 0.9981409 1.0031544 1.0155249 1.0241104 :EIG00131: 1.0615786 1.0708088 1.0829856 1.0844972 1.0888305 :EIG00136: 1.0959251 1.1121259 1.1208183 1.1397019 1.1682819 :EIG00141: 1.1741501 1.1854089 1.1871041 1.1897165 1.1984755 :EIG00146: 1.2024761 1.2134356 1.2178159 1.2202956 1.3605595 :EIG00151: 1.4330207 1.4346168 1.4929222 1.5251501 1.5647840 :EIG00156: 1.6579677 1.6630880 1.6922644 1.6976856 1.6988369 :EIG00161: 1.7074794 1.7125501 1.7271766 1.7558515 1.7775638 :EIG00166: 1.7824192 1.7872708 1.7910329 1.8018294 1.8268677 :EIG00171: 1.8411074 1.8625667 1.8735999 1.8864802 1.9159829 :EIG00176: 1.9336671 1.9500798 1.9567181 1.9665278 1.9915823 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.544340 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4819 0.0375 1.9805 1.9821 1.9830 0.2430 0.2723 0.4958 0.2877 0.1830 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4385 5.7788 -1.7149 0.0502 -0.5983 0.0056 -0.5888 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: 0.0852 0.3574 0.1667 0.3700 1.4317 0.6206 0.0319 0.3990 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66257 1.99044 -1.35135 3.01392 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691768 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2204 0.3682 0.1682 1.7425 1.7390 1.7389 0.0639 0.0804 0.0677 0.0757 0.0804 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6388 4.9429 -0.4497 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4495 0.2776 0.4548 0.3540 0.4338 0.1635 0.4653 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48589 -9.61921 1.68224 1.80365 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732598 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0049 0.0172 0.0041 1.3393 1.3297 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6910 -0.6233 0.0427 -0.8101 0.0065 -1.2708 0.0018 -1.5263 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: 0.0141 0.3961 3.9622 0.4084 0.0107 0.6082 0.0023 0.5795 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55878 0.08621 -0.01984 0.57862 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729438 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3360 1.3361 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6255 0.0398 -0.8226 0.0061 -1.2966 0.0017 -1.5555 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: 0.0142 0.3924 3.9642 0.4094 0.0097 0.5925 0.0021 0.5608 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06693 -0.43065 -0.45511 0.38818 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.080791 :SUM : SUM OF EIGENVALUES = -75.063594979 :XSUM : SUM OF EIGENVALUES = -107.140743675 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24075888696 Phidc= 5.37536236969 Eimp-TrlogGimp= 2.27160671212 Tr(Sigma*G)/2-Phidc= -4.13460348273 = 8.73630767511 sum_i Sigma_oo(i)*n(i)/2= 4.40657307658 *n/2= 4.69608195268 :EORB -1.21555111023 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638618219 Ry :2S 001: 2S -38.327675163 Ry :2PP001: 2P* -31.796024635 Ry :2P 001: 2P -31.371955478 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 10.911024291 1.006409790 -10.864510593 0.000000000 :1S 002: 1S -2844.608988830 Ry :2S 002: 2S -451.593833097 Ry :2PP002: 2P* -425.808092198 Ry :2P 002: 2P -395.442761723 Ry :3S 002: 3S -95.598146971 Ry :3PP002: 3P* -84.732210146 Ry :3P 002: 3P -78.813695219 Ry :3DD002: 3D* -59.791989820 Ry :3D 002: 3D -58.525819770 Ry :4S 002: 4S -18.303282956 Ry :4PP002: 4P* -14.306437464 Ry :4P 002: 4P -13.048624645 Ry :4DD002: 4D* -6.500103659 Ry :4D 002: 4D -6.281966513 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.583838297 11.489816014 23.972579890 0.000000000 :1S 003: 1S -36.453151035 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.662571395 5.816562013 7.662353925 -15.992107733 :1S 004: 1S -36.456218695 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838151 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.607657 0.000000 8473.912414 8571.520071 :RTO002: 2 491.080856 0.000000 537553.491281 538044.572137 :RTO003: 3 14.975199 0.000000 304.060031 319.035230 :RTO004: 4 14.969010 0.000000 304.061461 319.030471 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3704559 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5443404 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901498 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7325982 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294378 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.07431 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3077471 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5412841 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902329 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326647 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294408 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0025766 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001115 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000993 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000572 :DIS : CHARGE DISTANCE ( 0.0025766 for atom 1 spin 1) 0.0005803 :BIG check (qbig,qrms,qtot) 0.859D-03 0.817D-03 0.580D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.138160772362053E-008 20 :PLANE: INTERSTITIAL TOTAL 55.61349 DISTAN 0.384D-02 % :CHARG: CLM CHARGE TOTAL 1.27515 DISTAN 0.204D-01 % :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.228D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 245 :INFO : Bounds 0.108D+00 0.200D+00 0.258D+01 0.108D+00 :DIRM : MEMORY 8/8 RESCALE 2.284 RED 0.951 PRED 0.039 NEXT 0.039 :INFO : DMIXM and Projections 0.108D+00 0.387D-01 :DIRP : |BROYD|= 0.568D-03 |PRATT|= 0.107D-02 ANGLE= 22.7 DEGREES :DIRB : |BROYD|= 0.130D-02 |PRATT|= 0.250D-02 ANGLE= 56.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.108 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3074236 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413768 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901775 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326712 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294592 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.72634812 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 2.727 -2.378 -1.336 0.000 partial forces :FOR003: 3.ATOM 29.331 -28.586 -6.568 0.000 partial forces :FOR004: 4.ATOM 27.611 -11.187 -18.670 16.989 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.336 0.000 -2.378 partial forces :FCA003: 3.ATOM -6.568 0.000 -28.586 partial forces :FCA004: 4.ATOM -11.187 -18.670 16.989 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.336204950 0.000000000 -2.377609126 partial forces :FGL003: 3.ATOM -6.567662481 0.000000000 -28.586018058 partial forces :FGL004: 4.ATOM -11.186762794 -18.670244672 16.989404624 partial forces ------- LaTiO3.scf0 -------- --------- :ITE268:268. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23797E+00 :EFG001: EFG = -3.49759 *10**21 V / m**2 V20 TOT/SRF= 2.62485 0.06311 V22 TOT/SRF= -0.16516 -0.01006 V22M TOT/SRF= 1.97070 0.02619 V21 TOT/SRF= -0.03325 0.00378 V21M TOT/SRF= -0.28972 -0.01264 -1.68061 1.97070 -0.03325 -3.49759 0.00000 0.00000 1.97070 -1.35030 -0.28972 0.00000 0.44075 0.00000 -0.03325 -0.28972 3.03092 0.00000 0.00000 3.05684 MAIN DIRECTIONS OF THE EFG 1.0000 0.9270 -0.0422 -0.9226 1.0000 -0.0846 -0.0358 0.1238 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.9 :ETA001: ASYMM. ETA = 0.74797 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25893E+00 :EFG002: EFG = -10.88074 *10**21 V / m**2 V20 TOT/SRF= 1.56372 0.00578 V22 TOT/SRF= -2.58781 -0.00711 V22M TOT/SRF= -9.63651 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49062 -9.63651 0.00000 -10.88074 0.00000 0.00000 -9.63651 1.68499 0.00000 0.00000 9.07511 0.00000 0.00000 0.00000 1.80563 0.00000 0.00000 1.80563 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7669 0.0000 0.7669 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66810 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71732E+00 :EFG003: EFG = 1.41307 *10**21 V / m**2 V20 TOT/SRF= 1.22375 0.64262 V22 TOT/SRF= -0.14653 0.10655 V22M TOT/SRF= 0.15712 0.06213 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85306 0.15712 0.00000 -0.92138 0.00000 0.00000 0.15712 -0.56001 0.00000 0.00000 -0.49169 0.00000 0.00000 0.00000 1.41307 0.00000 0.00000 1.41307 MAIN DIRECTIONS OF THE EFG 1.0000 0.4348 0.0000 -0.4348 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.5 :ETA003: ASYMM. ETA = 0.30408 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71685E+00 :EFG004: EFG = -1.49469 *10**21 V / m**2 V20 TOT/SRF= 0.51317 0.15826 V22 TOT/SRF= 0.59583 0.29857 V22M TOT/SRF= -0.35989 0.05889 V21 TOT/SRF= 0.90102 0.55347 V21M TOT/SRF= 0.75044 -0.02920 0.29956 -0.35989 0.90102 1.41615 0.00000 0.00000 -0.35989 -0.89211 0.75044 0.00000 0.07854 0.00000 0.90102 0.75044 0.59255 0.00000 0.00000 -1.49469 MAIN DIRECTIONS OF THE EFG 0.7393 1.0000 0.4866 0.2098 -0.8108 1.0000 1.0000 -0.5692 -0.5696 :ANG004: ANGLE WITH OLD X-AXIS = 56.4 :ETA004: ASYMM. ETA = 0.89491 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.272246970 -3.424843520 9.684498163 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.358810514 -40.024330759 -30.562440080 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.485245575 -16.979262736 -26.323127610 32.980375299 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733381E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733381E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087864E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087864E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9161323E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9161323E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8139442E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8139442E-03 :DEN : DENSITY INTEGRAL = -29861.91727094 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92171 -0.92171 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31478 -0.31478 :VZERO:v0,v0c,v0x -1.81601 -0.92171 -0.89430 v5,v5c,v5x -1.81601 -0.92171 -0.89430 :VZERY:v0,v0c,v0x -1.23966 -0.31478 -0.92488 v5,v5c,v5x -1.23966 -0.31478 -0.92488 :VZERX:v0,v0c,v0x -1.85385 -0.95664 -0.89721 v5,v5c,v5x -1.85385 -0.95664 -0.89721 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5257 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 178 LOCAL ORBITAL :E1_0001: E( 1)= -1.7880 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 171 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 184 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3677 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 194 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 104 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6017 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 196 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6034 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 197 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4700811 -3.4697594 -3.4694627 -3.4691579 -1.7499354 :EIG00006: -1.7496051 -1.7451482 -1.7448417 -1.7347900 -1.7345680 :EIG00011: -1.7319010 -1.7300569 -1.7171409 -1.7146659 -1.7143542 :EIG00016: -1.7117809 -1.6526174 -1.6464430 -1.6449407 -1.6418908 :EIG00021: -0.7232674 -0.6789199 -0.6739531 -0.6598457 -0.6569346 :EIG00026: -0.6527086 -0.6378290 -0.6346889 -0.6219212 -0.6178916 :EIG00031: -0.6050656 -0.6032131 -0.4586322 -0.4569418 -0.4539630 :EIG00036: -0.4506410 -0.4391909 -0.4321674 -0.4301252 -0.4276874 :EIG00041: -0.4251722 -0.3979290 -0.3787025 -0.3765878 0.2628620 :EIG00046: 0.2636178 0.2749811 0.2884007 0.3220555 0.3242498 :EIG00051: 0.3265411 0.3512856 0.3529900 0.3566967 0.3612195 :EIG00056: 0.3640127 0.3748761 0.3795264 0.3854728 0.3903320 :EIG00061: 0.3952689 0.3982075 0.4058984 0.4258106 0.4463037 :EIG00066: 0.4507465 0.4537193 0.4666737 0.4717348 0.4741683 :EIG00071: 0.4911708 0.5031210 0.5074876 0.5100177 0.5154991 :EIG00076: 0.5198732 0.5318518 0.5421292 0.5468794 0.5503785 :EIG00081: 0.7720358 0.7752901 0.7807565 0.7974153 0.8554990 :EIG00086: 0.8655811 0.8794764 0.8838574 0.8909850 0.8921890 :EIG00091: 0.8953097 0.8959533 0.9012768 0.9025793 0.9047503 :EIG00096: 0.9106185 0.9124596 0.9151845 0.9175275 0.9203139 :EIG00101: 0.9205413 0.9225905 0.9237623 0.9256654 0.9261093 :EIG00106: 0.9294234 0.9318088 0.9319830 0.9336330 0.9349375 :EIG00111: 0.9354211 0.9366943 0.9379539 0.9408531 0.9416550 :EIG00116: 0.9426401 0.9442077 0.9465094 0.9488499 0.9563039 :EIG00121: 0.9574299 0.9706094 0.9786207 0.9802558 0.9875877 :EIG00126: 0.9973372 0.9981285 1.0031523 1.0155435 1.0240852 :EIG00131: 1.0615621 1.0707840 1.0829582 1.0845297 1.0888192 :EIG00136: 1.0959099 1.1121182 1.1208133 1.1396894 1.1682523 :EIG00141: 1.1741170 1.1854402 1.1870863 1.1897501 1.1984813 :EIG00146: 1.2024899 1.2134133 1.2177939 1.2202684 1.3605485 :EIG00151: 1.4330054 1.4346028 1.4929080 1.5251378 1.5647710 :EIG00156: 1.6579514 1.6630746 1.6922586 1.6976821 1.6988304 :EIG00161: 1.7074731 1.7125437 1.7271624 1.7558494 1.7775674 :EIG00166: 1.7824104 1.7872708 1.7910279 1.8018324 1.8268636 :EIG00171: 1.8411061 1.8625583 1.8735906 1.8864701 1.9159785 :EIG00176: 1.9336608 1.9500763 1.9567131 1.9665207 1.9915788 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.544191 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4817 0.0375 1.9805 1.9821 1.9830 0.2430 0.2723 0.4957 0.2877 0.1830 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4385 5.7789 -1.7148 0.0502 -0.5983 0.0056 -0.5888 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: 0.0852 0.3574 0.1667 0.3700 1.4315 0.6206 0.0319 0.3990 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66291 1.98986 -1.35073 3.01363 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691922 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1683 1.7425 1.7391 1.7390 0.0639 0.0805 0.0678 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9430 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4495 0.2776 0.4548 0.3540 0.4338 0.1635 0.4653 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48573 -9.61913 1.68248 1.80325 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732605 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0049 0.0172 0.0041 1.3393 1.3297 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6910 -0.6233 0.0427 -0.8102 0.0065 -1.2708 0.0018 -1.5263 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: 0.0141 0.3961 3.9622 0.4084 0.0107 0.6082 0.0023 0.5795 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55824 0.08628 -0.01894 0.57717 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729411 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3360 1.3361 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6255 0.0398 -0.8226 0.0061 -1.2967 0.0017 -1.5555 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: 0.0142 0.3925 3.9642 0.4094 0.0097 0.5925 0.0021 0.5608 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06649 -0.43075 -0.45435 0.38786 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.080324 :SUM : SUM OF EIGENVALUES = -75.062986682 :XSUM : SUM OF EIGENVALUES = -107.139332246 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24075888696 Phidc= 5.37536236969 Eimp-TrlogGimp= 2.27160671212 Tr(Sigma*G)/2-Phidc= -4.13460348273 = 8.73630767511 sum_i Sigma_oo(i)*n(i)/2= 4.40657307658 *n/2= 4.69608195268 :EORB -1.21555111023 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638597982 Ry :2S 001: 2S -38.327612524 Ry :2PP001: 2P* -31.795966526 Ry :2P 001: 2P -31.371897090 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.051422278 1.054997803 -11.000950596 0.000000000 :1S 002: 1S -2844.609040789 Ry :2S 002: 2S -451.593881981 Ry :2PP002: 2P* -425.808141501 Ry :2P 002: 2P -395.442810869 Ry :3S 002: 3S -95.598195140 Ry :3PP002: 3P* -84.732258358 Ry :3P 002: 3P -78.813743431 Ry :3DD002: 3D* -59.792037927 Ry :3D 002: 3D -58.525867875 Ry :4S 002: 4S -18.303333518 Ry :4PP002: 4P* -14.306488248 Ry :4P 002: 4P -13.048675701 Ry :4DD002: 4D* -6.500155043 Ry :4D 002: 4D -6.282017945 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.587692614 11.465120837 23.988672383 0.000000000 :1S 003: 1S -36.453147424 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.642332992 5.803817825 7.647585883 -15.980197377 :1S 004: 1S -36.456199789 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838152 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.607365 0.000000 8473.912856 8571.520221 :RTO002: 2 491.079140 0.000000 537553.491092 538044.570232 :RTO003: 3 14.975317 0.000000 304.060022 319.035339 :RTO004: 4 14.969016 0.000000 304.061438 319.030454 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3706447 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5441912 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903030 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326045 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294106 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.07432 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3074236 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5413768 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901775 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326712 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294592 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023859 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001184 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001051 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000796 :DIS : CHARGE DISTANCE ( 0.0023859 for atom 1 spin 1) 0.0005537 :BIG check (qbig,qrms,qtot) 0.795D-03 0.757D-03 0.554D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.004111864245393E-008 20 :PLANE: INTERSTITIAL TOTAL 55.61172 DISTAN 0.360D-02 % :CHARG: CLM CHARGE TOTAL 1.27515 DISTAN 0.189D-01 % :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.225D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 246 :INFO : Bounds 0.116D+00 0.200D+00 0.269D+01 0.116D+00 :DIRM : MEMORY 8/8 RESCALE 2.248 RED 0.928 PRED 0.039 NEXT 0.037 :INFO : DMIXM and Projections 0.116D+00 0.372D-01 :DIRP : |BROYD|= 0.522D-03 |PRATT|= 0.107D-02 ANGLE= 13.8 DEGREES :DIRB : |BROYD|= 0.928D-03 |PRATT|= 0.250D-02 ANGLE= 41.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.116 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3069287 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5414671 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901816 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326810 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294690 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.72669794 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 2.711 -2.370 -1.316 0.000 partial forces :FOR003: 3.ATOM 29.306 -28.559 -6.574 0.000 partial forces :FOR004: 4.ATOM 27.617 -11.175 -18.676 17.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.316 0.000 -2.370 partial forces :FCA003: 3.ATOM -6.574 0.000 -28.559 partial forces :FCA004: 4.ATOM -11.175 -18.676 17.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.316452433 0.000000000 -2.369845717 partial forces :FGL003: 3.ATOM -6.573767697 0.000000000 -28.559209922 partial forces :FGL004: 4.ATOM -11.175444911 -18.675541727 17.000177922 partial forces ------- LaTiO3.scf0 -------- --------- :ITE269:269. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23799E+00 :EFG001: EFG = -3.49792 *10**21 V / m**2 V20 TOT/SRF= 2.62481 0.06311 V22 TOT/SRF= -0.16475 -0.01004 V22M TOT/SRF= 1.97106 0.02620 V21 TOT/SRF= -0.03291 0.00379 V21M TOT/SRF= -0.29008 -0.01265 -1.68018 1.97106 -0.03291 -3.49792 0.00000 0.00000 1.97106 -1.35069 -0.29008 0.00000 0.44109 0.00000 -0.03291 -0.29008 3.03087 0.00000 0.00000 3.05682 MAIN DIRECTIONS OF THE EFG 1.0000 0.9273 -0.0422 -0.9228 1.0000 -0.0847 -0.0360 0.1238 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.9 :ETA001: ASYMM. ETA = 0.74780 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25891E+00 :EFG002: EFG = -10.88063 *10**21 V / m**2 V20 TOT/SRF= 1.56346 0.00578 V22 TOT/SRF= -2.58793 -0.00710 V22M TOT/SRF= -9.63651 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49059 -9.63651 0.00000 -10.88063 0.00000 0.00000 -9.63651 1.68527 0.00000 0.00000 9.07530 0.00000 0.00000 0.00000 1.80532 0.00000 0.00000 1.80532 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7669 0.0000 0.7669 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66816 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71731E+00 :EFG003: EFG = 1.41146 *10**21 V / m**2 V20 TOT/SRF= 1.22236 0.64256 V22 TOT/SRF= -0.14732 0.10655 V22M TOT/SRF= 0.15727 0.06213 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85305 0.15727 0.00000 -0.92122 0.00000 0.00000 0.15727 -0.55841 0.00000 0.00000 -0.49024 0.00000 0.00000 0.00000 1.41146 0.00000 0.00000 1.41146 MAIN DIRECTIONS OF THE EFG 1.0000 0.4335 0.0000 -0.4335 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.4 :ETA003: ASYMM. ETA = 0.30535 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71684E+00 :EFG004: EFG = -1.49432 *10**21 V / m**2 V20 TOT/SRF= 0.51295 0.15825 V22 TOT/SRF= 0.59519 0.29855 V22M TOT/SRF= -0.36014 0.05889 V21 TOT/SRF= 0.90006 0.55343 V21M TOT/SRF= 0.75069 -0.02919 0.29903 -0.36014 0.90006 1.41496 0.00000 0.00000 -0.36014 -0.89134 0.75069 0.00000 0.07936 0.00000 0.90006 0.75069 0.59231 0.00000 0.00000 -1.49432 MAIN DIRECTIONS OF THE EFG 0.7387 1.0000 0.4868 0.2101 -0.8106 1.0000 1.0000 -0.5684 -0.5697 :ANG004: ANGLE WITH OLD X-AXIS = 56.4 :ETA004: ASYMM. ETA = 0.89378 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.423341035 -3.485243148 9.823396487 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.356089550 -40.004617205 -30.583759695 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.483836180 -16.972032626 -26.325469045 32.980284136 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733275E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733275E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087850E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087850E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9162229E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9162229E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8139981E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8139981E-03 :DEN : DENSITY INTEGRAL = -29861.91870411 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92169 -0.92169 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31476 -0.31476 :VZERO:v0,v0c,v0x -1.81598 -0.92169 -0.89429 v5,v5c,v5x -1.81598 -0.92169 -0.89429 :VZERY:v0,v0c,v0x -1.23963 -0.31476 -0.92487 v5,v5c,v5x -1.23963 -0.31476 -0.92487 :VZERX:v0,v0c,v0x -1.85383 -0.95662 -0.89720 v5,v5c,v5x -1.85383 -0.95662 -0.89720 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5256 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 184 LOCAL ORBITAL :E1_0001: E( 1)= -1.7879 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 171 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 189 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 196 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6017 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 193 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6034 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 192 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4700268 -3.4697050 -3.4694084 -3.4691035 -1.7498848 :EIG00006: -1.7495544 -1.7450970 -1.7447905 -1.7347414 -1.7345188 :EIG00011: -1.7318530 -1.7300076 -1.7170903 -1.7146173 -1.7143022 :EIG00016: -1.7117298 -1.6526375 -1.6464612 -1.6449611 -1.6419111 :EIG00021: -0.7232765 -0.6789261 -0.6739602 -0.6598532 -0.6569413 :EIG00026: -0.6527159 -0.6378367 -0.6346951 -0.6219272 -0.6178960 :EIG00031: -0.6050709 -0.6032165 -0.4586505 -0.4569606 -0.4539823 :EIG00036: -0.4506605 -0.4392112 -0.4321860 -0.4301438 -0.4277059 :EIG00041: -0.4251898 -0.3979454 -0.3787188 -0.3766042 0.2628615 :EIG00046: 0.2636126 0.2749835 0.2884056 0.3220628 0.3242598 :EIG00051: 0.3265494 0.3512794 0.3529837 0.3566918 0.3612138 :EIG00056: 0.3640079 0.3748717 0.3795241 0.3854669 0.3903268 :EIG00061: 0.3952662 0.3982038 0.4058914 0.4258073 0.4462981 :EIG00066: 0.4507480 0.4537130 0.4666654 0.4717285 0.4741598 :EIG00071: 0.4911624 0.5031123 0.5074798 0.5100114 0.5154950 :EIG00076: 0.5198663 0.5318443 0.5421235 0.5468751 0.5503736 :EIG00081: 0.7720608 0.7753165 0.7807831 0.7974447 0.8555221 :EIG00086: 0.8656003 0.8794851 0.8838779 0.8909732 0.8922008 :EIG00091: 0.8953141 0.8959561 0.9012668 0.9025805 0.9047344 :EIG00096: 0.9106044 0.9124505 0.9151690 0.9175113 0.9202979 :EIG00101: 0.9205244 0.9225750 0.9237483 0.9256653 0.9260953 :EIG00106: 0.9294102 0.9317951 0.9319677 0.9336276 0.9349226 :EIG00111: 0.9354081 0.9366889 0.9379383 0.9408412 0.9416428 :EIG00116: 0.9426283 0.9441936 0.9464990 0.9488573 0.9563139 :EIG00121: 0.9574206 0.9706113 0.9786386 0.9802730 0.9876142 :EIG00126: 0.9973433 0.9981250 1.0031541 1.0155630 1.0240703 :EIG00131: 1.0615500 1.0707678 1.0829421 1.0845582 1.0888159 :EIG00136: 1.0959007 1.1121148 1.1208139 1.1396855 1.1682353 :EIG00141: 1.1740979 1.1854650 1.1870751 1.1897769 1.1984882 :EIG00146: 1.2025041 1.2134002 1.2177805 1.2202524 1.3605384 :EIG00151: 1.4329928 1.4345912 1.4928961 1.5251269 1.5647601 :EIG00156: 1.6579387 1.6630615 1.6922527 1.6976773 1.6988238 :EIG00161: 1.7074668 1.7125370 1.7271507 1.7558445 1.7775660 :EIG00166: 1.7824023 1.7872688 1.7910213 1.8018324 1.8268597 :EIG00171: 1.8411038 1.8625517 1.8735836 1.8864634 1.9159737 :EIG00176: 1.9336546 1.9500698 1.9567071 1.9665113 1.9915739 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.543985 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4815 0.0375 1.9805 1.9821 1.9830 0.2429 0.2723 0.4957 0.2877 0.1830 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4384 5.7789 -1.7148 0.0502 -0.5983 0.0056 -0.5888 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: 0.0852 0.3574 0.1667 0.3700 1.4313 0.6206 0.0319 0.3990 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66295 1.98939 -1.35041 3.01336 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691969 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1683 1.7425 1.7391 1.7390 0.0639 0.0805 0.0678 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9430 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4495 0.2776 0.4548 0.3540 0.4338 0.1635 0.4653 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48574 -9.61910 1.68249 1.80326 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732582 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0049 0.0172 0.0041 1.3393 1.3297 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6909 -0.6233 0.0427 -0.8102 0.0065 -1.2708 0.0018 -1.5263 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: 0.0141 0.3961 3.9622 0.4084 0.0107 0.6082 0.0023 0.5795 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55780 0.08631 -0.01827 0.57607 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729411 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3360 1.3361 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6255 0.0398 -0.8226 0.0061 -1.2967 0.0017 -1.5555 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: 0.0142 0.3924 3.9642 0.4094 0.0097 0.5925 0.0021 0.5608 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06621 -0.43081 -0.45385 0.38764 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.079904 :SUM : SUM OF EIGENVALUES = -75.062612836 :XSUM : SUM OF EIGENVALUES = -107.138743030 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24075888696 Phidc= 5.37536236969 Eimp-TrlogGimp= 2.27160671212 Tr(Sigma*G)/2-Phidc= -4.13460348273 = 8.73630767511 sum_i Sigma_oo(i)*n(i)/2= 4.40657307658 *n/2= 4.69608195268 :EORB -1.21555111023 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638549548 Ry :2S 001: 2S -38.327546091 Ry :2PP001: 2P* -31.795901909 Ry :2P 001: 2P -31.371832364 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.176346138 1.115766451 -11.120511599 0.000000000 :1S 002: 1S -2844.609044720 Ry :2S 002: 2S -451.593886509 Ry :2PP002: 2P* -425.808145837 Ry :2P 002: 2P -395.442815272 Ry :3S 002: 3S -95.598202510 Ry :3PP002: 3P* -84.732265581 Ry :3P 002: 3P -78.813750835 Ry :3DD002: 3D* -59.792044845 Ry :3D 002: 3D -58.525874853 Ry :4S 002: 4S -18.303346604 Ry :4PP002: 4P* -14.306501627 Ry :4P 002: 4P -13.048689475 Ry :4DD002: 4D* -6.500169567 Ry :4D 002: 4D -6.282032595 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.588711335 11.449640616 23.997193590 0.000000000 :1S 003: 1S -36.453141716 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.629308196 5.795979883 7.638130390 -15.972373186 :1S 004: 1S -36.456203671 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838151 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.607099 0.000000 8473.913035 8571.520134 :RTO002: 2 491.080314 0.000000 537553.489940 538044.570253 :RTO003: 3 14.975051 0.000000 304.060011 319.035061 :RTO004: 4 14.968905 0.000000 304.061435 319.030340 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3707325 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5439853 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903503 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7325817 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294110 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.07369 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3069287 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5414671 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6901816 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326810 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294690 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021390 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001260 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001431 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000826 :DIS : CHARGE DISTANCE ( 0.0021390 for atom 1 spin 1) 0.0005147 :BIG check (qbig,qrms,qtot) 0.713D-03 0.680D-03 0.515D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 7.998262168375344E-009 20 :PLANE: INTERSTITIAL TOTAL 55.61008 DISTAN 0.322D-02 % :CHARG: CLM CHARGE TOTAL 1.27515 DISTAN 0.169D-01 % :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.224D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 247 :INFO : Bounds 0.130D+00 0.200D+00 0.231D+01 0.130D+00 :DIRM : MEMORY 8/8 RESCALE 2.240 RED 0.897 PRED 0.037 NEXT 0.043 :INFO : DMIXM and Projections 0.130D+00 0.434D-01 :DIRP : |BROYD|= 0.163D-03 |PRATT|= 0.106D-02 ANGLE= 16.0 DEGREES :DIRB : |BROYD|= 0.343D-03 |PRATT|= 0.249D-02 ANGLE= 42.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.130 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3066914 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5414962 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902104 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326820 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294693 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.72700449 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 2.701 -2.369 -1.297 0.000 partial forces :FOR003: 3.ATOM 29.305 -28.555 -6.587 0.000 partial forces :FOR004: 4.ATOM 27.630 -11.176 -18.687 17.008 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.297 0.000 -2.369 partial forces :FCA003: 3.ATOM -6.587 0.000 -28.555 partial forces :FCA004: 4.ATOM -11.176 -18.687 17.008 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.297115112 0.000000000 -2.369476697 partial forces :FGL003: 3.ATOM -6.586566105 0.000000000 -28.554976589 partial forces :FGL004: 4.ATOM -11.176052743 -18.687338655 17.007910950 partial forces ------- LaTiO3.scf0 -------- --------- :ITE270:270. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23798E+00 :EFG001: EFG = -3.49693 *10**21 V / m**2 V20 TOT/SRF= 2.62415 0.06310 V22 TOT/SRF= -0.16461 -0.01004 V22M TOT/SRF= 1.97048 0.02620 V21 TOT/SRF= -0.03302 0.00378 V21M TOT/SRF= -0.29000 -0.01265 -1.67967 1.97048 -0.03302 -3.49693 0.00000 0.00000 1.97048 -1.35044 -0.29000 0.00000 0.44088 0.00000 -0.03302 -0.29000 3.03010 0.00000 0.00000 3.05605 MAIN DIRECTIONS OF THE EFG 1.0000 0.9273 -0.0422 -0.9229 1.0000 -0.0847 -0.0359 0.1238 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.9 :ETA001: ASYMM. ETA = 0.74785 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25890E+00 :EFG002: EFG = -10.88065 *10**21 V / m**2 V20 TOT/SRF= 1.56354 0.00578 V22 TOT/SRF= -2.58768 -0.00711 V22M TOT/SRF= -9.63655 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49039 -9.63655 0.00000 -10.88065 0.00000 0.00000 -9.63655 1.68497 0.00000 0.00000 9.07522 0.00000 0.00000 0.00000 1.80542 0.00000 0.00000 1.80542 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7669 0.0000 0.7669 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66814 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71731E+00 :EFG003: EFG = 1.41098 *10**21 V / m**2 V20 TOT/SRF= 1.22194 0.64255 V22 TOT/SRF= -0.14749 0.10654 V22M TOT/SRF= 0.15727 0.06213 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85298 0.15727 0.00000 -0.92110 0.00000 0.00000 0.15727 -0.55800 0.00000 0.00000 -0.48988 0.00000 0.00000 0.00000 1.41098 0.00000 0.00000 1.41098 MAIN DIRECTIONS OF THE EFG 1.0000 0.4331 0.0000 -0.4331 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.4 :ETA003: ASYMM. ETA = 0.30562 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71684E+00 :EFG004: EFG = -1.49429 *10**21 V / m**2 V20 TOT/SRF= 0.51282 0.15825 V22 TOT/SRF= 0.59503 0.29854 V22M TOT/SRF= -0.36027 0.05889 V21 TOT/SRF= 0.89989 0.55342 V21M TOT/SRF= 0.75076 -0.02919 0.29896 -0.36027 0.89989 1.41468 0.00000 0.00000 -0.36027 -0.89111 0.75076 0.00000 0.07960 0.00000 0.89989 0.75076 0.59215 0.00000 0.00000 -1.49429 MAIN DIRECTIONS OF THE EFG 0.7387 1.0000 0.4868 0.2102 -0.8107 1.0000 1.0000 -0.5683 -0.5698 :ANG004: ANGLE WITH OLD X-AXIS = 56.4 :ETA004: ASYMM. ETA = 0.89346 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.412872335 -3.523258380 9.798701988 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.365778595 -40.015644387 -30.585288256 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.486298351 -16.978203887 -26.327813012 32.978632361 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733246E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733246E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087815E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087815E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9162430E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9162430E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8140049E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8140049E-03 :DEN : DENSITY INTEGRAL = -29861.92201540 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92168 -0.92168 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31475 -0.31475 :VZERO:v0,v0c,v0x -1.81597 -0.92168 -0.89429 v5,v5c,v5x -1.81597 -0.92168 -0.89429 :VZERY:v0,v0c,v0x -1.23963 -0.31475 -0.92487 v5,v5c,v5x -1.23963 -0.31475 -0.92487 :VZERX:v0,v0c,v0x -1.85381 -0.95661 -0.89720 v5,v5c,v5x -1.85381 -0.95661 -0.89720 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5256 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 187 LOCAL ORBITAL :E1_0001: E( 1)= -1.7879 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 172 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 191 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3677 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 198 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 105 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6017 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 192 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6034 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 196 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4700109 -3.4696892 -3.4693925 -3.4690877 -1.7498685 :EIG00006: -1.7495379 -1.7450804 -1.7447738 -1.7347266 -1.7345042 :EIG00011: -1.7318383 -1.7299926 -1.7170789 -1.7146058 -1.7142905 :EIG00016: -1.7117182 -1.6526328 -1.6464561 -1.6449562 -1.6419062 :EIG00021: -0.7232813 -0.6789311 -0.6739643 -0.6598572 -0.6569451 :EIG00026: -0.6527202 -0.6378422 -0.6347007 -0.6219324 -0.6179002 :EIG00031: -0.6050770 -0.6032213 -0.4586492 -0.4569587 -0.4539801 :EIG00036: -0.4506581 -0.4392085 -0.4321839 -0.4301417 -0.4277038 :EIG00041: -0.4251880 -0.3979446 -0.3787179 -0.3766032 0.2628576 :EIG00046: 0.2636081 0.2749801 0.2884037 0.3220609 0.3242588 :EIG00051: 0.3265477 0.3512750 0.3529792 0.3566876 0.3612089 :EIG00056: 0.3640041 0.3748682 0.3795202 0.3854623 0.3903223 :EIG00061: 0.3952621 0.3981992 0.4058864 0.4258039 0.4462936 :EIG00066: 0.4507446 0.4537081 0.4666597 0.4717242 0.4741539 :EIG00071: 0.4911571 0.5031067 0.5074744 0.5100057 0.5154894 :EIG00076: 0.5198605 0.5318385 0.5421179 0.5468697 0.5503681 :EIG00081: 0.7720672 0.7753238 0.7807907 0.7974532 0.8555299 :EIG00086: 0.8656074 0.8794899 0.8838863 0.8909775 0.8922092 :EIG00091: 0.8953222 0.8959642 0.9012729 0.9025873 0.9047416 :EIG00096: 0.9106110 0.9124581 0.9151762 0.9175192 0.9203048 :EIG00101: 0.9205320 0.9225825 0.9237558 0.9256739 0.9261034 :EIG00106: 0.9294182 0.9318031 0.9319749 0.9336360 0.9349307 :EIG00111: 0.9354162 0.9366978 0.9379462 0.9408486 0.9416500 :EIG00116: 0.9426362 0.9442014 0.9465069 0.9488651 0.9563207 :EIG00121: 0.9574252 0.9706168 0.9786455 0.9802796 0.9876221 :EIG00126: 0.9973472 0.9981276 1.0031567 1.0155696 1.0240701 :EIG00131: 1.0615479 1.0707664 1.0829417 1.0845655 1.0888185 :EIG00136: 1.0959008 1.1121158 1.1208165 1.1396880 1.1682354 :EIG00141: 1.1740979 1.1854718 1.1870750 1.1897844 1.1984912 :EIG00146: 1.2025084 1.2134003 1.2177804 1.2202524 1.3605358 :EIG00151: 1.4329900 1.4345886 1.4928935 1.5251241 1.5647574 :EIG00156: 1.6579359 1.6630582 1.6922506 1.6976753 1.6988215 :EIG00161: 1.7074645 1.7125348 1.7271482 1.7558419 1.7775636 :EIG00166: 1.7824002 1.7872675 1.7910182 1.8018314 1.8268590 :EIG00171: 1.8411027 1.8625499 1.8735819 1.8864624 1.9159721 :EIG00176: 1.9336527 1.9500663 1.9567048 1.9665076 1.9915720 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.543841 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4815 0.0375 1.9805 1.9820 1.9830 0.2429 0.2722 0.4957 0.2877 0.1830 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4384 5.7787 -1.7148 0.0502 -0.5983 0.0056 -0.5888 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: 0.0852 0.3574 0.1667 0.3700 1.4313 0.6206 0.0319 0.3990 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66293 1.98942 -1.35045 3.01338 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691869 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1683 1.7425 1.7391 1.7390 0.0639 0.0805 0.0678 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9429 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4495 0.2776 0.4548 0.3540 0.4338 0.1635 0.4653 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48584 -9.61913 1.68255 1.80329 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732612 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0049 0.0172 0.0041 1.3393 1.3297 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6910 -0.6233 0.0427 -0.8102 0.0065 -1.2708 0.0018 -1.5263 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: 0.0141 0.3961 3.9622 0.4084 0.0107 0.6082 0.0023 0.5795 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55772 0.08631 -0.01818 0.57590 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729419 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3360 1.3361 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6255 0.0398 -0.8226 0.0061 -1.2966 0.0017 -1.5555 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: 0.0142 0.3925 3.9642 0.4094 0.0097 0.5925 0.0021 0.5608 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06617 -0.43081 -0.45378 0.38761 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.079789 :SUM : SUM OF EIGENVALUES = -75.062562869 :XSUM : SUM OF EIGENVALUES = -107.138878151 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24075888696 Phidc= 5.37536236969 Eimp-TrlogGimp= 2.27160671212 Tr(Sigma*G)/2-Phidc= -4.13460348273 = 8.73630767511 sum_i Sigma_oo(i)*n(i)/2= 4.40657307658 *n/2= 4.69608195268 :EORB -1.21555111023 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638521133 Ry :2S 001: 2S -38.327521992 Ry :2PP001: 2P* -31.795877264 Ry :2P 001: 2P -31.371807755 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.155932383 1.149221583 -11.096581325 0.000000000 :1S 002: 1S -2844.609029608 Ry :2S 002: 2S -451.593872461 Ry :2PP002: 2P* -425.808131626 Ry :2P 002: 2P -395.442801121 Ry :3S 002: 3S -95.598189344 Ry :3PP002: 3P* -84.732252363 Ry :3P 002: 3P -78.813737674 Ry :3DD002: 3D* -59.792031586 Ry :3D 002: 3D -58.525861611 Ry :4S 002: 4S -18.303335084 Ry :4PP002: 4P* -14.306490190 Ry :4P 002: 4P -13.048678148 Ry :4DD002: 4D* -6.500158568 Ry :4D 002: 4D -6.282021645 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.586685944 11.449916134 23.994817983 0.000000000 :1S 003: 1S -36.453146546 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.628421918 5.796222193 7.637011664 -15.971786509 :1S 004: 1S -36.456211160 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838150 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.606815 0.000000 8473.912985 8571.519800 :RTO002: 2 491.071090 0.000000 537553.489546 538044.560636 :RTO003: 3 14.975251 0.000000 304.060011 319.035262 :RTO004: 4 14.968813 0.000000 304.061442 319.030255 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3707140 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5438414 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902507 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326124 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294192 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.07289 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3066914 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5414962 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902104 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326820 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294693 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019801 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000815 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001117 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000743 :DIS : CHARGE DISTANCE ( 0.0019801 for atom 1 spin 1) 0.0004643 :BIG check (qbig,qrms,qtot) 0.660D-03 0.629D-03 0.464D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.698380190760476E-009 20 :PLANE: INTERSTITIAL TOTAL 55.60962 DISTAN 0.294D-02 % :CHARG: CLM CHARGE TOTAL 1.27515 DISTAN 0.157D-01 % :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.224D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 248 :INFO : Bounds 0.140D+00 0.200D+00 0.217D+01 0.140D+00 :DIRM : MEMORY 8/8 RESCALE 2.239 RED 0.923 PRED 0.043 NEXT 0.046 :INFO : DMIXM and Projections 0.140D+00 0.461D-01 :DIRP : |BROYD|= 0.464D-03 |PRATT|= 0.105D-02 ANGLE= 12.1 DEGREES :DIRB : |BROYD|= 0.835D-03 |PRATT|= 0.249D-02 ANGLE= 37.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.140 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3062404 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5415822 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902206 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326869 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294751 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.72708460 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 2.706 -2.374 -1.298 0.000 partial forces :FOR003: 3.ATOM 29.316 -28.566 -6.590 0.000 partial forces :FOR004: 4.ATOM 27.634 -11.182 -18.691 17.007 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.298 0.000 -2.374 partial forces :FCA003: 3.ATOM -6.590 0.000 -28.566 partial forces :FCA004: 4.ATOM -11.182 -18.691 17.007 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.297879337 0.000000000 -2.374036797 partial forces :FGL003: 3.ATOM -6.590470273 0.000000000 -28.565728253 partial forces :FGL004: 4.ATOM -11.181981694 -18.690801348 17.006845852 partial forces ------- LaTiO3.scf0 -------- --------- :ITE271:271. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23800E+00 :EFG001: EFG = -3.49600 *10**21 V / m**2 V20 TOT/SRF= 2.62327 0.06309 V22 TOT/SRF= -0.16417 -0.01002 V22M TOT/SRF= 1.97007 0.02619 V21 TOT/SRF= -0.03290 0.00379 V21M TOT/SRF= -0.29014 -0.01266 -1.67872 1.97007 -0.03290 -3.49600 0.00000 0.00000 1.97007 -1.35038 -0.29014 0.00000 0.44093 0.00000 -0.03290 -0.29014 3.02910 0.00000 0.00000 3.05507 MAIN DIRECTIONS OF THE EFG 1.0000 0.9275 -0.0422 -0.9230 1.0000 -0.0847 -0.0360 0.1239 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.9 :ETA001: ASYMM. ETA = 0.74775 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25888E+00 :EFG002: EFG = -10.88052 *10**21 V / m**2 V20 TOT/SRF= 1.56341 0.00578 V22 TOT/SRF= -2.58760 -0.00711 V22M TOT/SRF= -9.63652 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49023 -9.63652 0.00000 -10.88052 0.00000 0.00000 -9.63652 1.68497 0.00000 0.00000 9.07525 0.00000 0.00000 0.00000 1.80527 0.00000 0.00000 1.80527 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7669 0.0000 0.7669 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66817 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71730E+00 :EFG003: EFG = 1.40954 *10**21 V / m**2 V20 TOT/SRF= 1.22070 0.64250 V22 TOT/SRF= -0.14805 0.10653 V22M TOT/SRF= 0.15736 0.06213 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85282 0.15736 0.00000 -0.92083 0.00000 0.00000 0.15736 -0.55672 0.00000 0.00000 -0.48871 0.00000 0.00000 0.00000 1.40954 0.00000 0.00000 1.40954 MAIN DIRECTIONS OF THE EFG 1.0000 0.4322 0.0000 -0.4322 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.4 :ETA003: ASYMM. ETA = 0.30656 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71683E+00 :EFG004: EFG = -1.49398 *10**21 V / m**2 V20 TOT/SRF= 0.51257 0.15824 V22 TOT/SRF= 0.59445 0.29852 V22M TOT/SRF= -0.36051 0.05889 V21 TOT/SRF= 0.89911 0.55338 V21M TOT/SRF= 0.75098 -0.02918 0.29852 -0.36051 0.89911 1.41366 0.00000 0.00000 -0.36051 -0.89038 0.75098 0.00000 0.08033 0.00000 0.89911 0.75098 0.59186 0.00000 0.00000 -1.49398 MAIN DIRECTIONS OF THE EFG 0.7382 1.0000 0.4870 0.2104 -0.8106 1.0000 1.0000 -0.5677 -0.5700 :ANG004: ANGLE WITH OLD X-AXIS = 56.4 :ETA004: ASYMM. ETA = 0.89247 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.418952716 -3.611342879 9.773063916 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.364175237 -40.009571968 -30.590591663 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.476365820 -16.974808627 -26.319719029 32.973142260 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733127E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733127E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087795E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087795E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9163292E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9163292E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8140609E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8140609E-03 :DEN : DENSITY INTEGRAL = -29861.92282109 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92167 -0.92167 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31474 -0.31474 :VZERO:v0,v0c,v0x -1.81595 -0.92167 -0.89429 v5,v5c,v5x -1.81595 -0.92167 -0.89429 :VZERY:v0,v0c,v0x -1.23960 -0.31474 -0.92486 v5,v5c,v5x -1.23960 -0.31474 -0.92486 :VZERX:v0,v0c,v0x -1.85379 -0.95659 -0.89720 v5,v5c,v5x -1.85379 -0.95659 -0.89720 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5256 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 190 LOCAL ORBITAL :E1_0001: E( 1)= -1.7878 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 177 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 191 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.470 3 4 199 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6017 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 190 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6034 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 191 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4699587 -3.4696369 -3.4693403 -3.4690354 -1.7498165 :EIG00006: -1.7494858 -1.7450276 -1.7447211 -1.7346790 -1.7344565 :EIG00011: -1.7317910 -1.7299443 -1.7170348 -1.7145630 -1.7142451 :EIG00016: -1.7116735 -1.6526494 -1.6464708 -1.6449729 -1.6419229 :EIG00021: -0.7232906 -0.6789385 -0.6739724 -0.6598656 -0.6569533 :EIG00026: -0.6527285 -0.6378505 -0.6347081 -0.6219395 -0.6179067 :EIG00031: -0.6050836 -0.6032271 -0.4586647 -0.4569746 -0.4539964 :EIG00036: -0.4506746 -0.4392255 -0.4321997 -0.4301575 -0.4277196 :EIG00041: -0.4252031 -0.3979589 -0.3787321 -0.3766175 0.2628558 :EIG00046: 0.2636026 0.2749812 0.2884062 0.3220672 0.3242665 :EIG00051: 0.3265546 0.3512684 0.3529725 0.3566824 0.3612023 :EIG00056: 0.3639985 0.3748626 0.3795167 0.3854558 0.3903161 :EIG00061: 0.3952576 0.3981939 0.4058790 0.4257988 0.4462864 :EIG00066: 0.4507433 0.4537001 0.4666501 0.4717158 0.4741443 :EIG00071: 0.4911472 0.5030968 0.5074651 0.5099983 0.5154840 :EIG00076: 0.5198526 0.5318296 0.5421105 0.5468634 0.5503616 :EIG00081: 0.7720908 0.7753495 0.7808172 0.7974823 0.8555527 :EIG00086: 0.8656257 0.8794983 0.8839067 0.8909673 0.8922220 :EIG00091: 0.8953278 0.8959683 0.9012648 0.9025901 0.9047285 :EIG00096: 0.9105994 0.9124513 0.9151633 0.9175057 0.9202914 :EIG00101: 0.9205179 0.9225696 0.9237443 0.9256751 0.9260921 :EIG00106: 0.9294075 0.9317920 0.9319623 0.9336329 0.9349185 :EIG00111: 0.9354057 0.9366943 0.9379335 0.9408391 0.9416400 :EIG00116: 0.9426267 0.9441896 0.9464986 0.9488725 0.9563304 :EIG00121: 0.9574177 0.9706188 0.9786635 0.9802974 0.9876475 :EIG00126: 0.9973534 0.9981251 1.0031593 1.0155881 1.0240571 :EIG00131: 1.0615367 1.0707518 1.0829277 1.0845919 1.0888165 :EIG00136: 1.0958929 1.1121129 1.1208173 1.1396854 1.1682208 :EIG00141: 1.1740815 1.1854960 1.1870656 1.1898109 1.1984974 :EIG00146: 1.2025215 1.2133889 1.2177687 1.2202385 1.3605263 :EIG00151: 1.4329782 1.4345779 1.4928825 1.5251139 1.5647472 :EIG00156: 1.6579239 1.6630461 1.6922448 1.6976707 1.6988151 :EIG00161: 1.7074583 1.7125286 1.7271378 1.7558371 1.7775615 :EIG00166: 1.7823929 1.7872655 1.7910113 1.8018316 1.8268560 :EIG00171: 1.8411003 1.8625433 1.8735749 1.8864561 1.9159677 :EIG00176: 1.9336472 1.9500597 1.9566993 1.9664990 1.9915677 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.543681 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9455 1.4813 0.0375 1.9805 1.9820 1.9830 0.2429 0.2722 0.4956 0.2877 0.1830 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4384 5.7788 -1.7147 0.0502 -0.5983 0.0056 -0.5888 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: 0.0852 0.3574 0.1667 0.3700 1.4311 0.6206 0.0319 0.3990 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66309 1.98924 -1.35029 3.01338 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691899 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1683 1.7425 1.7390 1.7389 0.0639 0.0805 0.0678 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9429 -0.4498 0.0142 -0.6060 0.0048 -0.6014 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: 0.0457 0.4495 0.2776 0.4548 0.3540 0.4338 0.1635 0.4654 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48594 -9.61914 1.68270 1.80324 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732615 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0049 0.0172 0.0041 1.3393 1.3297 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6909 -0.6233 0.0427 -0.8102 0.0065 -1.2708 0.0018 -1.5262 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: 0.0141 0.3961 3.9622 0.4084 0.0107 0.6082 0.0023 0.5795 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55734 0.08634 -0.01759 0.57493 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729464 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3360 1.3361 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6255 0.0398 -0.8227 0.0061 -1.2966 0.0017 -1.5554 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: 0.0142 0.3924 3.9642 0.4094 0.0097 0.5925 0.0021 0.5609 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06589 -0.43085 -0.45331 0.38741 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.079396 :SUM : SUM OF EIGENVALUES = -75.062268498 :XSUM : SUM OF EIGENVALUES = -107.138489185 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24075888696 Phidc= 5.37536236969 Eimp-TrlogGimp= 2.27160671212 Tr(Sigma*G)/2-Phidc= -4.13460348273 = 8.73630767511 sum_i Sigma_oo(i)*n(i)/2= 4.40657307658 *n/2= 4.69608195268 :EORB -1.21555111023 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638472860 Ry :2S 001: 2S -38.327457862 Ry :2PP001: 2P* -31.795814713 Ry :2P 001: 2P -31.371745108 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.140451052 1.229212992 -11.072429049 0.000000000 :1S 002: 1S -2844.609041310 Ry :2S 002: 2S -451.593883193 Ry :2PP002: 2P* -425.808142525 Ry :2P 002: 2P -395.442811959 Ry :3S 002: 3S -95.598199295 Ry :3PP002: 3P* -84.732262345 Ry :3P 002: 3P -78.813747648 Ry :3DD002: 3D* -59.792041599 Ry :3D 002: 3D -58.525871617 Ry :4S 002: 4S -18.303346710 Ry :4PP002: 4P* -14.306501988 Ry :4P 002: 4P -13.048690151 Ry :4DD002: 4D* -6.500171026 Ry :4D 002: 4D -6.282034173 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.584304915 11.439161346 23.997309340 0.000000000 :1S 003: 1S -36.453150628 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.616982981 5.790568792 7.627044024 -15.965261283 :1S 004: 1S -36.456217801 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838149 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.606494 0.000000 8473.913147 8571.519641 :RTO002: 2 491.082081 0.000000 537553.489357 538044.571438 :RTO003: 3 14.975146 0.000000 304.060008 319.035154 :RTO004: 4 14.969133 0.000000 304.061444 319.030577 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3707491 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5436810 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902805 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326147 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294639 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.07276 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3062404 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5415822 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902206 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326869 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294751 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017764 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000788 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001120 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000535 :DIS : CHARGE DISTANCE ( 0.0017764 for atom 1 spin 1) 0.0004148 :BIG check (qbig,qrms,qtot) 0.592D-03 0.564D-03 0.415D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.687690776130760E-009 20 :PLANE: INTERSTITIAL TOTAL 55.60815 DISTAN 0.271D-02 % :CHARG: CLM CHARGE TOTAL 1.27515 DISTAN 0.140D-01 % :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.221D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 249 :INFO : Bounds 0.156D+00 0.200D+00 0.241D+01 0.156D+00 :DIRM : MEMORY 8/8 RESCALE 2.210 RED 0.901 PRED 0.046 NEXT 0.041 :INFO : DMIXM and Projections 0.156D+00 0.414D-01 :DIRP : |BROYD|= 0.548D-03 |PRATT|= 0.106D-02 ANGLE= 12.0 DEGREES :DIRB : |BROYD|= 0.973D-03 |PRATT|= 0.249D-02 ANGLE= 52.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.156 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3058017 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5416588 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902235 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326937 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294868 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.72737176 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 2.713 -2.382 -1.299 0.000 partial forces :FOR003: 3.ATOM 29.321 -28.570 -6.593 0.000 partial forces :FOR004: 4.ATOM 27.636 -11.184 -18.693 17.008 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.299 0.000 -2.382 partial forces :FCA003: 3.ATOM -6.593 0.000 -28.570 partial forces :FCA004: 4.ATOM -11.184 -18.693 17.008 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.299365133 0.000000000 -2.382129887 partial forces :FGL003: 3.ATOM -6.593282323 0.000000000 -28.570410622 partial forces :FGL004: 4.ATOM -11.184239835 -18.692675005 17.007880977 partial forces ------- LaTiO3.scf0 -------- --------- :ITE272:272. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23802E+00 :EFG001: EFG = -3.49526 *10**21 V / m**2 V20 TOT/SRF= 2.62242 0.06307 V22 TOT/SRF= -0.16364 -0.01001 V22M TOT/SRF= 1.96985 0.02619 V21 TOT/SRF= -0.03275 0.00380 V21M TOT/SRF= -0.29038 -0.01267 -1.67770 1.96985 -0.03275 -3.49526 0.00000 0.00000 1.96985 -1.35041 -0.29038 0.00000 0.44114 0.00000 -0.03275 -0.29038 3.02811 0.00000 0.00000 3.05412 MAIN DIRECTIONS OF THE EFG 1.0000 0.9278 -0.0422 -0.9233 1.0000 -0.0848 -0.0361 0.1240 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.9 :ETA001: ASYMM. ETA = 0.74758 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25886E+00 :EFG002: EFG = -10.88043 *10**21 V / m**2 V20 TOT/SRF= 1.56328 0.00578 V22 TOT/SRF= -2.58744 -0.00711 V22M TOT/SRF= -9.63654 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.49001 -9.63654 0.00000 -10.88043 0.00000 0.00000 -9.63654 1.68488 0.00000 0.00000 9.07531 0.00000 0.00000 0.00000 1.80512 0.00000 0.00000 1.80512 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7669 0.0000 0.7669 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66819 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71729E+00 :EFG003: EFG = 1.40819 *10**21 V / m**2 V20 TOT/SRF= 1.21953 0.64244 V22 TOT/SRF= -0.14835 0.10653 V22M TOT/SRF= 0.15741 0.06213 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85245 0.15741 0.00000 -0.92040 0.00000 0.00000 0.15741 -0.55574 0.00000 0.00000 -0.48779 0.00000 0.00000 0.00000 1.40819 0.00000 0.00000 1.40819 MAIN DIRECTIONS OF THE EFG 1.0000 0.4317 0.0000 -0.4317 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.3 :ETA003: ASYMM. ETA = 0.30721 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71682E+00 :EFG004: EFG = -1.49355 *10**21 V / m**2 V20 TOT/SRF= 0.51230 0.15823 V22 TOT/SRF= 0.59391 0.29850 V22M TOT/SRF= -0.36065 0.05889 V21 TOT/SRF= 0.89823 0.55334 V21M TOT/SRF= 0.75114 -0.02918 0.29813 -0.36065 0.89823 1.41254 0.00000 0.00000 -0.36065 -0.88968 0.75114 0.00000 0.08101 0.00000 0.89823 0.75114 0.59155 0.00000 0.00000 -1.49355 MAIN DIRECTIONS OF THE EFG 0.7378 1.0000 0.4871 0.2107 -0.8104 1.0000 1.0000 -0.5671 -0.5701 :ANG004: ANGLE WITH OLD X-AXIS = 56.4 :ETA004: ASYMM. ETA = 0.89152 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.427932692 -3.667359550 9.761775154 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.366128963 -40.007885055 -30.596014122 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.463149703 -16.973321873 -26.306693861 32.966076255 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733006E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1733006E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087774E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087774E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9164227E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9164227E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8141229E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8141229E-03 :DEN : DENSITY INTEGRAL = -29861.92189372 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92165 -0.92165 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31472 -0.31472 :VZERO:v0,v0c,v0x -1.81593 -0.92165 -0.89428 v5,v5c,v5x -1.81593 -0.92165 -0.89428 :VZERY:v0,v0c,v0x -1.23958 -0.31472 -0.92486 v5,v5c,v5x -1.23958 -0.31472 -0.92486 :VZERX:v0,v0c,v0x -1.85377 -0.95657 -0.89720 v5,v5c,v5x -1.85377 -0.95657 -0.89720 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5255 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 187 LOCAL ORBITAL :E1_0001: E( 1)= -1.7878 E(BOTTOM)= -2.230 E(TOP)= -1.346 1 2 175 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6846 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 188 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3678 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 190 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6017 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 195 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6034 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 192 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4699215 -3.4695997 -3.4693030 -3.4689982 -1.7497787 :EIG00006: -1.7494479 -1.7449893 -1.7446827 -1.7346456 -1.7344228 :EIG00011: -1.7317581 -1.7299104 -1.7170036 -1.7145331 -1.7142128 :EIG00016: -1.7116419 -1.6526685 -1.6464884 -1.6449921 -1.6419420 :EIG00021: -0.7232988 -0.6789454 -0.6739807 -0.6598743 -0.6569625 :EIG00026: -0.6527370 -0.6378571 -0.6347146 -0.6219457 -0.6179142 :EIG00031: -0.6050886 -0.6032336 -0.4586820 -0.4569926 -0.4540149 :EIG00036: -0.4506934 -0.4392447 -0.4322175 -0.4301753 -0.4277377 :EIG00041: -0.4252205 -0.3979746 -0.3787477 -0.3766331 0.2628538 :EIG00046: 0.2635971 0.2749823 0.2884064 0.3220727 0.3242719 :EIG00051: 0.3265603 0.3512618 0.3529659 0.3566774 0.3611959 :EIG00056: 0.3639921 0.3748559 0.3795128 0.3854496 0.3903097 :EIG00061: 0.3952524 0.3981887 0.4058722 0.4257914 0.4462781 :EIG00066: 0.4507403 0.4536916 0.4666407 0.4717058 0.4741358 :EIG00071: 0.4911371 0.5030873 0.5074558 0.5099924 0.5154803 :EIG00076: 0.5198464 0.5318217 0.5421039 0.5468576 0.5503562 :EIG00081: 0.7721066 0.7753670 0.7808350 0.7975021 0.8555675 :EIG00086: 0.8656370 0.8795009 0.8839200 0.8909549 0.8922286 :EIG00091: 0.8953285 0.8959678 0.9012543 0.9025885 0.9047141 :EIG00096: 0.9105861 0.9124423 0.9151490 0.9174911 0.9202768 :EIG00101: 0.9205028 0.9225556 0.9237314 0.9256724 0.9260794 :EIG00106: 0.9293951 0.9317792 0.9319485 0.9336267 0.9349048 :EIG00111: 0.9353936 0.9366879 0.9379197 0.9408277 0.9416284 :EIG00116: 0.9426155 0.9441765 0.9464883 0.9488752 0.9563343 :EIG00121: 0.9574080 0.9706165 0.9786743 0.9803082 0.9876645 :EIG00126: 0.9973544 0.9981193 1.0031575 1.0155993 1.0240418 :EIG00131: 1.0615238 1.0707358 1.0829114 1.0846100 1.0888103 :EIG00136: 1.0958827 1.1121065 1.1208137 1.1396783 1.1682038 :EIG00141: 1.1740628 1.1855126 1.1870543 1.1898294 1.1984987 :EIG00146: 1.2025287 1.2133753 1.2177551 1.2202227 1.3605154 :EIG00151: 1.4329649 1.4345657 1.4928699 1.5251022 1.5647353 :EIG00156: 1.6579101 1.6630331 1.6922369 1.6976639 1.6988067 :EIG00161: 1.7074500 1.7125202 1.7271258 1.7558304 1.7775578 :EIG00166: 1.7823840 1.7872612 1.7910026 1.8018289 1.8268506 :EIG00171: 1.8410953 1.8625340 1.8735653 1.8864471 1.9159612 :EIG00176: 1.9336395 1.9500512 1.9566917 1.9664892 1.9915611 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.543652 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9456 1.4812 0.0375 1.9805 1.9821 1.9830 0.2429 0.2722 0.4956 0.2876 0.1829 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4383 5.7789 -1.7147 0.0502 -0.5983 0.0056 -0.5888 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: 0.0852 0.3574 0.1667 0.3700 1.4310 0.6206 0.0319 0.3990 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66339 1.98909 -1.35007 3.01346 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.691921 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3682 0.1683 1.7425 1.7390 1.7389 0.0639 0.0805 0.0678 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6389 4.9429 -0.4498 0.0142 -0.6061 0.0048 -0.6014 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: 0.0457 0.4495 0.2776 0.4548 0.3540 0.4338 0.1635 0.4654 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48600 -9.61915 1.68290 1.80311 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732621 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0049 0.0172 0.0041 1.3393 1.3297 1.3359 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6909 -0.6233 0.0427 -0.8102 0.0065 -1.2708 0.0018 -1.5262 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: 0.0141 0.3961 3.9622 0.4084 0.0107 0.6082 0.0023 0.5795 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55704 0.08637 -0.01710 0.57414 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729450 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0040 0.0158 0.0039 1.3360 1.3361 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6255 0.0398 -0.8227 0.0061 -1.2966 0.0017 -1.5554 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: 0.0142 0.3924 3.9642 0.4093 0.0097 0.5925 0.0021 0.5609 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06566 -0.43090 -0.45290 0.38724 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.079139 :SUM : SUM OF EIGENVALUES = -75.062418657 :XSUM : SUM OF EIGENVALUES = -107.138712439 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24075888696 Phidc= 5.37536236969 Eimp-TrlogGimp= 2.27160671212 Tr(Sigma*G)/2-Phidc= -4.13460348273 = 8.73630767511 sum_i Sigma_oo(i)*n(i)/2= 4.40657307658 *n/2= 4.69608195268 :EORB -1.21555111023 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638474086 Ry :2S 001: 2S -38.327424041 Ry :2PP001: 2P* -31.795784669 Ry :2P 001: 2P -31.371714822 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.136664053 1.277379700 -11.063163532 0.000000000 :1S 002: 1S -2844.609054381 Ry :2S 002: 2S -451.593893506 Ry :2PP002: 2P* -425.808153322 Ry :2P 002: 2P -395.442822580 Ry :3S 002: 3S -95.598207121 Ry :3PP002: 3P* -84.732270282 Ry :3P 002: 3P -78.813755525 Ry :3DD002: 3D* -59.792049657 Ry :3D 002: 3D -58.525879645 Ry :4S 002: 4S -18.303357193 Ry :4PP002: 4P* -14.306512822 Ry :4P 002: 4P -13.048701390 Ry :4DD002: 4D* -6.500183148 Ry :4D 002: 4D -6.282046430 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.582939128 11.427453184 24.001374261 0.000000000 :1S 003: 1S -36.453158153 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.604415060 5.784805078 7.615278312 -15.958315267 :1S 004: 1S -36.456218619 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838148 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.606193 0.000000 8473.913550 8571.519743 :RTO002: 2 491.081108 0.000000 537553.489167 538044.570275 :RTO003: 3 14.975113 0.000000 304.060001 319.035114 :RTO004: 4 14.968960 0.000000 304.061429 319.030389 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3708386 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5436516 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903021 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326207 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294499 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.07274 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3058017 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5416588 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902235 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326937 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7294868 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017199 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000650 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001061 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000513 :DIS : CHARGE DISTANCE ( 0.0017199 for atom 1 spin 1) 0.0003987 :BIG check (qbig,qrms,qtot) 0.573D-03 0.546D-03 0.399D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.719852497880418E-009 20 :PLANE: INTERSTITIAL TOTAL 55.60630 DISTAN 0.247D-02 % :CHARG: CLM CHARGE TOTAL 1.27515 DISTAN 0.135D-01 % :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.220D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 250 :INFO : Bounds 0.164D+00 0.200D+00 0.126D+01 0.164D+00 :DIRM : MEMORY 8/8 RESCALE 2.197 RED 0.952 PRED 0.041 NEXT 0.079 :INFO : DMIXM and Projections 0.164D+00 0.791D-01 :DIRP : |BROYD|= 0.282D-02 |PRATT|= 0.101D-02 ANGLE= 12.6 DEGREES :DIRB : |BROYD|= 0.499D-02 |PRATT|= 0.249D-02 ANGLE= 41.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.164 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3030064 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5421731 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902672 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327296 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7295392 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.72753775 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 2.721 -2.390 -1.301 0.000 partial forces :FOR003: 3.ATOM 29.331 -28.580 -6.595 0.000 partial forces :FOR004: 4.ATOM 27.637 -11.189 -18.691 17.008 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.301 0.000 -2.390 partial forces :FCA003: 3.ATOM -6.595 0.000 -28.580 partial forces :FCA004: 4.ATOM -11.189 -18.691 17.008 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.301388378 0.000000000 -2.389979850 partial forces :FGL003: 3.ATOM -6.594639861 0.000000000 -28.580431871 partial forces :FGL004: 4.ATOM -11.188516795 -18.691415549 17.007760988 partial forces ------- LaTiO3.scf0 -------- --------- :ITE273:273. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaTiO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56357 14.94017 10.58436 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1670.43968 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ti1 VCOUL-ZERO = 0.23813E+00 :EFG001: EFG = -3.49256 *10**21 V / m**2 V20 TOT/SRF= 2.61913 0.06300 V22 TOT/SRF= -0.16113 -0.00994 V22M TOT/SRF= 1.96914 0.02620 V21 TOT/SRF= -0.03166 0.00384 V21M TOT/SRF= -0.29169 -0.01273 -1.67329 1.96914 -0.03166 -3.49256 0.00000 0.00000 1.96914 -1.35102 -0.29169 0.00000 0.44207 0.00000 -0.03166 -0.29169 3.02431 0.00000 0.00000 3.05048 MAIN DIRECTIONS OF THE EFG 1.0000 0.9290 -0.0422 -0.9245 1.0000 -0.0851 -0.0365 0.1243 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.9 :ETA001: ASYMM. ETA = 0.74685 ATOMNUMBER= 2 La1 VCOUL-ZERO = 0.25873E+00 :EFG002: EFG = -10.87978 *10**21 V / m**2 V20 TOT/SRF= 1.56236 0.00578 V22 TOT/SRF= -2.58730 -0.00711 V22M TOT/SRF= -9.63647 -0.03061 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.48933 -9.63647 0.00000 -10.87978 0.00000 0.00000 -9.63647 1.68527 0.00000 0.00000 9.07573 0.00000 0.00000 0.00000 1.80405 0.00000 0.00000 1.80405 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7669 0.0000 0.7669 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 37.5 :ETA002: ASYMM. ETA = 0.66837 ATOMNUMBER= 3 O 1 VCOUL-ZERO = 0.71723E+00 :EFG003: EFG = 1.39967 *10**21 V / m**2 V20 TOT/SRF= 1.21215 0.64213 V22 TOT/SRF= -0.15165 0.10648 V22M TOT/SRF= 0.15797 0.06215 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85149 0.15797 0.00000 -0.91881 0.00000 0.00000 0.15797 -0.54818 0.00000 0.00000 -0.48086 0.00000 0.00000 0.00000 1.39967 0.00000 0.00000 1.39967 MAIN DIRECTIONS OF THE EFG 1.0000 0.4262 0.0000 -0.4262 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 23.1 :ETA003: ASYMM. ETA = 0.31290 ATOMNUMBER= 4 O 2 VCOUL-ZERO = 0.71676E+00 :EFG004: EFG = -1.49153 *10**21 V / m**2 V20 TOT/SRF= 0.51088 0.15817 V22 TOT/SRF= 0.59049 0.29837 V22M TOT/SRF= -0.36192 0.05887 V21 TOT/SRF= 0.89328 0.55311 V21M TOT/SRF= 0.75240 -0.02916 0.29553 -0.36192 0.89328 1.40623 0.00000 0.00000 -0.36192 -0.88545 0.75240 0.00000 0.08529 0.00000 0.89328 0.75240 0.58992 0.00000 0.00000 -1.49153 MAIN DIRECTIONS OF THE EFG 0.7351 1.0000 0.4879 0.2122 -0.8094 1.0000 1.0000 -0.5633 -0.5709 :ANG004: ANGLE WITH OLD X-AXIS = 56.5 :ETA004: ASYMM. ETA = 0.88563 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.684639782 -4.003767142 9.906128202 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 50.343696298 -39.940777845 -30.646729388 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 45.411623766 -16.943616157 -26.269011365 32.940377753 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1732349E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1732349E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087669E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5087669E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9169245E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.9169245E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8144226E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.8144226E-03 :DEN : DENSITY INTEGRAL = -29861.92654452 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92156 -0.92156 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.31461 -0.31461 :VZERO:v0,v0c,v0x -1.81581 -0.92156 -0.89425 v5,v5c,v5x -1.81581 -0.92156 -0.89425 :VZERY:v0,v0c,v0x -1.23942 -0.31461 -0.92482 v5,v5c,v5x -1.23942 -0.31461 -0.92482 :VZERX:v0,v0c,v0x -1.85362 -0.95645 -0.89717 v5,v5c,v5x -1.85362 -0.95645 -0.89717 ------- LaTiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6269 APW+lo :E0_0001: E( 0)= -3.5252 E(BOTTOM)= -3.820 E(TOP)= -3.231 2 3 176 LOCAL ORBITAL :E1_0001: E( 1)= -1.7875 E(BOTTOM)= -2.230 E(TOP)= -1.345 1 2 174 APW+lo :E1_0001: E( 1)= 0.6269 LOCAL ORBITAL :E2_0001: E( 2)= 0.6269 E(BOTTOM)= 0.196 E(TOP)= -200.000 0 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6847 E(BOTTOM)= -2.236 E(TOP)= -1.133 4 5 180 APW+lo :E0_0002: E( 0)= 0.6269 LOCAL ORBITAL :E1_0002: E( 1)= -0.3679 E(BOTTOM)= -1.205 E(TOP)= 0.469 3 4 191 APW+lo :E1_0002: E( 1)= 0.6269 LOCAL ORBITAL :E2_0002: E( 2)= 0.6269 E(BOTTOM)= 0.365 E(TOP)= -200.000 2 -1 103 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6018 E(BOTTOM)= -1.531 E(TOP)= 0.328 1 2 195 APW+lo :E0_0003: E( 0)= 0.6269 LOCAL ORBITAL :E1_0003: E( 1)= 0.6269 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0004: OVERALL ENERGY PARAMETER IS 0.6269 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6035 E(BOTTOM)= -1.533 E(TOP)= 0.326 1 2 195 APW+lo :E0_0004: E( 0)= 0.6269 LOCAL ORBITAL :E1_0004: E( 1)= 0.6269 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1893LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4696083 -3.4692865 -3.4689897 -3.4686848 -1.7494751 :EIG00006: -1.7491433 -1.7446817 -1.7443751 -1.7343619 -1.7341384 :EIG00011: -1.7314771 -1.7296228 -1.7167283 -1.7142667 -1.7139300 :EIG00016: -1.7113634 -1.6527773 -1.6465857 -1.6451016 -1.6420513 :EIG00021: -0.7233486 -0.6789844 -0.6740258 -0.6599212 -0.6570101 :EIG00026: -0.6527834 -0.6378990 -0.6347523 -0.6219813 -0.6179505 :EIG00031: -0.6051189 -0.6032643 -0.4587809 -0.4570949 -0.4541196 :EIG00036: -0.4507998 -0.4393541 -0.4323189 -0.4302766 -0.4278398 :EIG00041: -0.4253177 -0.3980640 -0.3788370 -0.3767227 0.2628475 :EIG00046: 0.2635692 0.2749957 0.2884234 0.3221168 0.3243218 :EIG00051: 0.3266072 0.3512262 0.3529302 0.3566513 0.3611624 :EIG00056: 0.3639616 0.3748254 0.3794974 0.3854169 0.3902770 :EIG00061: 0.3952296 0.3981632 0.4058329 0.4257611 0.4462372 :EIG00066: 0.4507349 0.4536474 0.4665879 0.4716559 0.4740853 :EIG00071: 0.4910818 0.5030329 0.5074043 0.5099563 0.5154574 :EIG00076: 0.5198081 0.5317755 0.5420667 0.5468262 0.5503245 :EIG00081: 0.7722485 0.7755198 0.7809919 0.7976744 0.8557009 :EIG00086: 0.8657467 0.8795486 0.8840389 0.8908879 0.8922989 :EIG00091: 0.8953549 0.8959855 0.9011990 0.9026007 0.9046270 :EIG00096: 0.9105084 0.9123943 0.9150625 0.9174013 0.9201879 :EIG00101: 0.9204092 0.9224694 0.9236541 0.9256720 0.9260038 :EIG00106: 0.9293225 0.9317027 0.9318646 0.9336010 0.9348220 :EIG00111: 0.9353225 0.9366603 0.9378343 0.9407623 0.9415610 :EIG00116: 0.9425508 0.9440975 0.9464309 0.9489179 0.9563885 :EIG00121: 0.9573598 0.9706250 0.9787734 0.9804170 0.9878153 :EIG00126: 0.9973843 0.9981079 1.0031725 1.0157085 1.0239602 :EIG00131: 1.0614547 1.0706454 1.0828217 1.0847693 1.0887945 :EIG00136: 1.0958335 1.1120885 1.1208179 1.1396583 1.1681106 :EIG00141: 1.1739582 1.1856548 1.1869984 1.1899893 1.1985318 :EIG00146: 1.2026136 1.2133041 1.2176824 1.2201357 1.3604584 :EIG00151: 1.4328926 1.4345001 1.4928026 1.5250402 1.5646730 :EIG00156: 1.6578366 1.6629609 1.6922015 1.6976356 1.6987682 :EIG00161: 1.7074122 1.7124821 1.7270604 1.7558019 1.7775477 :EIG00166: 1.7823385 1.7872495 1.7909622 1.8018293 1.8268306 :EIG00171: 1.8410818 1.8624935 1.8735222 1.8864072 1.9159345 :EIG00176: 1.9336052 1.9500121 1.9566578 1.9664367 1.9915344 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaTiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542508 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9454 1.4802 0.0375 1.9805 1.9820 1.9830 0.2427 0.2720 0.4953 0.2875 0.1828 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9860 -3.4380 5.7787 -1.7144 0.0502 -0.5983 0.0056 -0.5889 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: 0.0852 0.3571 0.1668 0.3699 1.4301 0.6207 0.0319 0.3990 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66396 1.98737 -1.34860 3.01256 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.692127 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3683 0.1684 1.7425 1.7391 1.7390 0.0639 0.0805 0.0678 0.0757 0.0805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8814 -1.6390 4.9430 -0.4499 0.0142 -0.6061 0.0048 -0.6015 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: 0.0457 0.4495 0.2775 0.4547 0.3541 0.4338 0.1636 0.4654 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48632 -9.61909 1.68369 1.80263 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732685 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0050 0.0172 0.0041 1.3393 1.3297 1.3360 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6910 -0.6233 0.0427 -0.8104 0.0065 -1.2708 0.0018 -1.5260 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: 0.0141 0.3960 3.9623 0.4084 0.0107 0.6083 0.0023 0.5796 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55472 0.08657 -0.01344 0.56816 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729505 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0041 0.0158 0.0039 1.3361 1.3361 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6255 0.0398 -0.8228 0.0061 -1.2966 0.0017 -1.5553 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: 0.0142 0.3924 3.9643 0.4093 0.0097 0.5925 0.0021 0.5609 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06400 -0.43122 -0.44997 0.38597 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.076766 :SUM : SUM OF EIGENVALUES = -75.060401307 :XSUM : SUM OF EIGENVALUES = -107.135762046 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 1.24075888696 Phidc= 5.37536236969 Eimp-TrlogGimp= 2.27160671212 Tr(Sigma*G)/2-Phidc= -4.13460348273 = 8.73630767511 sum_i Sigma_oo(i)*n(i)/2= 4.40657307658 *n/2= 4.69608195268 :EORB -1.21555111023 ------- LaTiO3.scfc -------- 1.ATOM Ti1 4 CORE STATES :1S 001: 1S -356.638178457 Ry :2S 001: 2S -38.327037160 Ry :2PP001: 2P* -31.795406839 Ry :2P 001: 2P -31.371336449 Ry 2.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 11.298186289 1.593075792 -11.185308353 0.000000000 :1S 002: 1S -2844.609123563 Ry :2S 002: 2S -451.593958376 Ry :2PP002: 2P* -425.808218824 Ry :2P 002: 2P -395.442887848 Ry :3S 002: 3S -95.598271546 Ry :3PP002: 3P* -84.732334691 Ry :3P 002: 3P -78.813820104 Ry :3DD002: 3D* -59.792113837 Ry :3D 002: 3D -58.525943860 Ry :4S 002: 4S -18.303436080 Ry :4PP002: 4P* -14.306592863 Ry :4P 002: 4P -13.048782856 Ry :4DD002: 4D* -6.500267591 Ry :4D 002: 4D -6.282131355 Ry 3.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 26.573023372 11.353655914 24.025404648 0.000000000 :1S 003: 1S -36.453174976 Ry 4.ATOM O 2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.533956354 5.747290688 7.556077048 -15.917973726 :1S 004: 1S -36.456235258 Ry ------- LaTiO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999995 :CINT Core integral, Spin Up atom 2 45.99838144 :CINT Core integral, Spin Up atom 3 1.99999999 :CINT Core integral, Spin Up atom 4 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.603998 0.000000 8473.914468 8571.518466 :RTO002: 2 491.083637 0.000000 537553.486959 538044.570596 :RTO003: 3 14.975147 0.000000 304.059974 319.035122 :RTO004: 4 14.968899 0.000000 304.061416 319.030315 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 26.3712227 :NTO001: TOTAL CHARGE IN SPHERE 1 = 19.5425082 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6905089 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.7326850 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7295051 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.07007 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 26.3030064 :OTO001: TOTAL CHARGE IN SPHERE 1 = 19.5421731 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.6902672 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327296 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7295392 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004084 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001406 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000768 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000354 :DIS : CHARGE DISTANCE ( 0.0004084 for atom 1 spin 1) 0.0001393 :BIG check (qbig,qrms,qtot) 0.136D-03 0.140D-03 0.139D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.532531699904940E-010 20 :PLANE: INTERSTITIAL TOTAL 55.59720 DISTAN 0.572D-03 % :CHARG: CLM CHARGE TOTAL 1.27515 DISTAN 0.315D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.220D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 251 :INFO : Bounds 0.327D+00 0.200D+00 0.380D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.198 RED 0.233 PRED 0.079 NEXT 0.263 :INFO : DMIXM and Projections 0.200D+00 0.263D+00 :DIRP : |BROYD|= 0.384D-03 |PRATT|= 0.286D-03 ANGLE= 15.5 DEGREES :DIRB : |BROYD|= 0.913D-03 |PRATT|= 0.707D-03 ANGLE= 27.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 26.3024490 :CTO001: TOTAL CHARGE IN SPHERE 1 = 19.5422332 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.6903445 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.7327324 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7295388 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 412.00000 412.00000 :ENE : ********** TOTAL ENERGY IN Ry = -76621.72927219 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 2.729 -2.411 -1.279 0.000 partial forces :FOR003: 3.ATOM 29.344 -28.587 -6.621 0.000 partial forces :FOR004: 4.ATOM 27.664 -11.196 -18.713 17.022 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -1.279 0.000 -2.411 partial forces :FCA003: 3.ATOM -6.621 0.000 -28.587 partial forces :FCA004: 4.ATOM -11.196 -18.713 17.022 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -1.279180151 0.000000000 -2.410691350 partial forces :FGL003: 3.ATOM -6.621324740 0.000000000 -28.587121931 partial forces :FGL004: 4.ATOM -11.196325469 -18.712934317 17.022404027 partial forces